#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
NDP      .   'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-D' non-polymer        78  48 .
#
data_comp_NDP
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
 NDP           AOP1   O    OP        0.000
 NDP           AP2*   P    P         0.000
 NDP           AOP2   O    OH1       0.000
 NDP           HOP2   H    HOH1      0.000
 NDP           AOP3   O    OH1       0.000
 NDP           HOP3   H    HOH1      0.000
 NDP           AO2*   O    O2        0.000
 NDP           AC2*   C    CH1       0.000
 NDP           AH2*   H    HCH1      0.000
 NDP           AC3*   C    CH1       0.000
 NDP           AH3*   H    HCH1      0.000
 NDP           AO3*   O    OH1       0.000
 NDP           AHO3   H    HOH1      0.000
 NDP           AC1*   C    CH1       0.000
 NDP           AH1*   H    HCH1      0.000
 NDP           AN9    N    NR5       0.000
 NDP           AC8    C    CR15      0.000
 NDP           AH8    H    HCR5      0.000
 NDP           AN7    N    NR15      0.000
 NDP           AC5    C    CR56      0.000
 NDP           AC4    C    CR56      0.000
 NDP           AN3    N    NR16      0.000
 NDP           AC2    C    CR16      0.000
 NDP           AH2    H    HCR6      0.000
 NDP           AN1    N    NR16      0.000
 NDP           AC6    C    CR6       0.000
 NDP           AN6    N    NH2       0.000
 NDP           AH62   H    HNH2      0.000
 NDP           AH61   H    HNH2      0.000
 NDP           AO4*   O    O2        0.000
 NDP           AC4*   C    CH1       0.000
 NDP           AH4*   H    HCH1      0.000
 NDP           AC5*   C    CH2       0.000
 NDP           AH51   H    HCH2      0.000
 NDP           AH52   H    HCH2      0.000
 NDP           AO5*   O    O2        0.000
 NDP           AP     P    P         0.000
 NDP           AO1    O    OP        0.000
 NDP           AO2    O    OH1       0.000
 NDP           HOA2   H    HOH1      0.000
 NDP           O3     O    O2        0.000
 NDP           NP     P    P         0.000
 NDP           NO1    O    OP        0.000
 NDP           NO2    O    OP        0.000
 NDP           NO5*   O    O2        0.000
 NDP           NC5*   C    CH2       0.000
 NDP           NH51   H    HCH2      0.000
 NDP           NH52   H    HCH2      0.000
 NDP           NC4*   C    CH1       0.000
 NDP           NH4*   H    HCH1      0.000
 NDP           NH3*   H    HCH1      0.000
 NDP           NO4*   O    O2        0.000
 NDP           NC1*   C    CH1       0.000
 NDP           NH1*   H    HCH1      0.000
 NDP           NC2*   C    CH1       0.000
 NDP           NH2*   H    HCH1      0.000
 NDP           NO2*   O    OH1       0.000
 NDP           NHO2   H    HOH1      0.000
 NDP           NC3*   C    CH1       0.000
 NDP           NO3*   O    OH1       0.000
 NDP           NHO3   H    HOH1      0.000
 NDP           NN1    N    NR6       0.000
 NDP           NC2    C    CR16      0.000
 NDP           NH2    H    HCR6      0.000
 NDP           NC3    C    CR6       0.000
 NDP           NC7    C    C         0.000
 NDP           NN7    N    NH2       0.000
 NDP           NH72   H    HNH2      0.000
 NDP           NH71   H    HNH2      0.000
 NDP           NO7    O    O         0.000
 NDP           NC4    C    CR16      0.000
 NDP           NH41   H    H         0.000
 NDP           NC5    C    CR16      0.000
 NDP           NH5    H    HCR6      0.000
 NDP           NC6    C    CR16      0.000
 NDP           NH6    H    HCR6      0.000
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 NDP      AOP1   n/a    AP2*   START
 NDP      AP2*   AOP1   AO2*   .
 NDP      AOP2   AP2*   HOP2   .
 NDP      HOP2   AOP2   .      .
 NDP      AOP3   AP2*   HOP3   .
 NDP      HOP3   AOP3   .      .
 NDP      AO2*   AP2*   AC2*   .
 NDP      AC2*   AO2*   AC1*   .
 NDP      AH2*   AC2*   .      .
 NDP      AC3*   AC2*   AO3*   .
 NDP      AH3*   AC3*   .      .
 NDP      AO3*   AC3*   AHO3   .
 NDP      AHO3   AO3*   .      .
 NDP      AC1*   AC2*   AO4*   .
 NDP      AH1*   AC1*   .      .
 NDP      AN9    AC1*   AC8    .
 NDP      AC8    AN9    AN7    .
 NDP      AH8    AC8    .      .
 NDP      AN7    AC8    AC5    .
 NDP      AC5    AN7    AC6    .
 NDP      AC4    AC5    AN3    .
 NDP      AN3    AC4    AC2    .
 NDP      AC2    AN3    AN1    .
 NDP      AH2    AC2    .      .
 NDP      AN1    AC2    .      .
 NDP      AC6    AC5    AN6    .
 NDP      AN6    AC6    AH61   .
 NDP      AH62   AN6    .      .
 NDP      AH61   AN6    .      .
 NDP      AO4*   AC1*   AC4*   .
 NDP      AC4*   AO4*   AC5*   .
 NDP      AH4*   AC4*   .      .
 NDP      AC5*   AC4*   AO5*   .
 NDP      AH51   AC5*   .      .
 NDP      AH52   AC5*   .      .
 NDP      AO5*   AC5*   AP     .
 NDP      AP     AO5*   O3     .
 NDP      AO1    AP     .      .
 NDP      AO2    AP     HOA2   .
 NDP      HOA2   AO2    .      .
 NDP      O3     AP     NP     .
 NDP      NP     O3     NO5*   .
 NDP      NO1    NP     .      .
 NDP      NO2    NP     .      .
 NDP      NO5*   NP     NC5*   .
 NDP      NC5*   NO5*   NC4*   .
 NDP      NH51   NC5*   .      .
 NDP      NH52   NC5*   .      .
 NDP      NC4*   NC5*   NO4*   .
 NDP      NH4*   NC4*   .      .
 NDP      NO4*   NC4*   NC1*   .
 NDP      NC1*   NO4*   NN1    .
 NDP      NH1*   NC1*   .      .
 NDP      NC2*   NC1*   NC3*   .
 NDP      NH2*   NC2*   .      .
 NDP      NO2*   NC2*   NHO2   .
 NDP      NHO2   NO2*   .      .
 NDP      NC3*   NC2*   NO3*   .
 NDP      NH3*   NC3*   .      .
 NDP      NO3*   NC3*   NHO3   .
 NDP      NHO3   NO3*   .      .
 NDP      NN1    NC1*   NC2    .
 NDP      NC2    NN1    NC3    .
 NDP      NH2    NC2    .      .
 NDP      NC3    NC2    NC4    .
 NDP      NC7    NC3    NO7    .
 NDP      NN7    NC7    NH71   .
 NDP      NH72   NN7    .      .
 NDP      NH71   NN7    .      .
 NDP      NO7    NC7    .      .
 NDP      NC4    NC3    NC5    .
 NDP      NH41   NC4    .      .
 NDP      NC5    NC4    NC6    .
 NDP      NH5    NC5    .      .
 NDP      NC6    NC5    NH6    .
 NDP      NH6    NC6    .      END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 NDP      AP2*   AOP1      coval       1.480    0.020
 NDP      AOP2   AP2*      coval       1.540    0.020
 NDP      HOP2   AOP2      coval       0.980    0.020
 NDP      AOP3   AP2*      coval       1.540    0.020
 NDP      HOP3   AOP3      coval       0.980    0.020
 NDP      AO2*   AP2*      coval       1.610    0.020
 NDP      AC2*   AO2*      coval       1.410    0.020
 NDP      AH2*   AC2*      coval       1.090    0.020
 NDP      AC3*   AC2*      coval       1.524    0.020
 NDP      AH3*   AC3*      coval       1.090    0.020
 NDP      AO3*   AC3*      coval       1.410    0.020
 NDP      AHO3   AO3*      coval       0.980    0.020
 NDP      AC1*   AC2*      coval       1.524    0.020
 NDP      AH1*   AC1*      coval       1.090    0.020
 NDP      AN9    AC1*      coval       1.475    0.020
 NDP      AN9    AC4       coval       1.375    0.020
 NDP      AC8    AN9       coval       1.370    0.020
 NDP      AH8    AC8       coval       1.090    0.020
 NDP      AN7    AC8       coval       1.350    0.020
 NDP      AC5    AN7       coval       1.350    0.020
 NDP      AC4    AC5       coval       1.390    0.020
 NDP      AN3    AC4       coval       1.355    0.020
 NDP      AC2    AN3       coval       1.380    0.020
 NDP      AH2    AC2       coval       1.090    0.020
 NDP      AN1    AC2       coval       1.380    0.020
 NDP      AC6    AC5       coval       1.390    0.020
 NDP      AC6    AN1       coval       1.380    0.020
 NDP      AN6    AC6       coval       1.330    0.020
 NDP      AH62   AN6       coval       1.015    0.020
 NDP      AH61   AN6       coval       1.015    0.020
 NDP      AO4*   AC1*      coval       1.410    0.020
 NDP      AC4*   AO4*      coval       1.410    0.020
 NDP      AC4*   AC3*      coval       1.524    0.020
 NDP      AH4*   AC4*      coval       1.090    0.020
 NDP      AC5*   AC4*      coval       1.524    0.020
 NDP      AH51   AC5*      coval       1.090    0.020
 NDP      AH52   AC5*      coval       1.090    0.020
 NDP      AO5*   AC5*      coval       1.410    0.020
 NDP      AP     AO5*      coval       1.610    0.020
 NDP      AO1    AP        coval       1.480    0.020
 NDP      AO2    AP        coval       1.540    0.020
 NDP      HOA2   AO2       coval       0.980    0.020
 NDP      O3     AP        coval       1.610    0.020
 NDP      NP     O3        coval       1.610    0.020
 NDP      NO1    NP        coval       1.480    0.020
 NDP      NO2    NP        coval       1.480    0.020
 NDP      NO5*   NP        coval       1.610    0.020
 NDP      NC5*   NO5*      coval       1.410    0.020
 NDP      NH51   NC5*      coval       1.090    0.020
 NDP      NH52   NC5*      coval       1.090    0.020
 NDP      NC4*   NC5*      coval       1.524    0.020
 NDP      NC4*   NC3*      coval       1.524    0.020
 NDP      NH4*   NC4*      coval       1.090    0.020
 NDP      NO4*   NC4*      coval       1.410    0.020
 NDP      NC1*   NO4*      coval       1.410    0.020
 NDP      NH1*   NC1*      coval       1.090    0.020
 NDP      NC2*   NC1*      coval       1.524    0.020
 NDP      NH2*   NC2*      coval       1.090    0.020
 NDP      NO2*   NC2*      coval       1.410    0.020
 NDP      NHO2   NO2*      coval       0.980    0.020
 NDP      NC3*   NC2*      coval       1.524    0.020
 NDP      NH3*   NC3*      coval       1.090    0.020
 NDP      NO3*   NC3*      coval       1.410    0.020
 NDP      NHO3   NO3*      coval       0.980    0.020
 NDP      NN1    NC1*      coval       1.475    0.020
 NDP      NN1    NC6       coval       1.365    0.020
 NDP      NC2    NN1       coval       1.365    0.020
 NDP      NH2    NC2       coval       1.090    0.020
 NDP      NC3    NC2       coval       1.390    0.020
 NDP      NC7    NC3       coval       1.500    0.020
 NDP      NN7    NC7       coval       1.332    0.020
 NDP      NH72   NN7       coval       1.015    0.020
 NDP      NH71   NN7       coval       1.015    0.020
 NDP      NO7    NC7       coval       1.410    0.020
 NDP      NC4    NC3       coval       1.390    0.020
 NDP      NH41   NC4       coval       1.090    0.020
 NDP      NC5    NC4       coval       1.500    0.020
 NDP      NH5    NC5       coval       1.090    0.020
 NDP      NC6    NC5       coval       1.390    0.020
 NDP      NH6    NC6       coval       1.090    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 NDP      AOP1   AP2*   AOP2    109.500    3.000
 NDP      AOP1   AP2*   AOP3    109.500    3.000
 NDP      AOP1   AP2*   AO2*    108.200    3.000
 NDP      AOP2   AP2*   AOP3    109.500    3.000
 NDP      AOP2   AP2*   AO2*    109.500    3.000
 NDP      AOP3   AP2*   AO2*    109.500    3.000
 NDP      AP2*   AOP2   HOP2    120.000    3.000
 NDP      AP2*   AOP3   HOP3    120.000    3.000
 NDP      AP2*   AO2*   AC2*    120.500    3.000
 NDP      AO2*   AC2*   AH2*    109.470    3.000
 NDP      AO2*   AC2*   AC3*    109.470    3.000
 NDP      AO2*   AC2*   AC1*    109.470    3.000
 NDP      AH2*   AC2*   AC3*    108.340    3.000
 NDP      AH2*   AC2*   AC1*    108.340    3.000
 NDP      AC3*   AC2*   AC1*    111.000    3.000
 NDP      AC2*   AC3*   AH3*    108.340    3.000
 NDP      AC2*   AC3*   AO3*    109.470    3.000
 NDP      AC2*   AC3*   AC4*    111.000    3.000
 NDP      AH3*   AC3*   AO3*    109.470    3.000
 NDP      AH3*   AC3*   AC4*    108.340    3.000
 NDP      AO3*   AC3*   AC4*    109.470    3.000
 NDP      AC3*   AO3*   AHO3    109.470    3.000
 NDP      AC2*   AC1*   AH1*    108.340    3.000
 NDP      AC2*   AC1*   AN9     109.470    3.000
 NDP      AC2*   AC1*   AO4*    109.470    3.000
 NDP      AH1*   AC1*   AN9     109.470    3.000
 NDP      AH1*   AC1*   AO4*    109.470    3.000
 NDP      AN9    AC1*   AO4*    109.470    3.000
 NDP      AC1*   AN9    AC8     126.000    3.000
 NDP      AC1*   AN9    AC4     126.000    3.000
 NDP      AC8    AN9    AC4     108.000    3.000
 NDP      AN9    AC8    AH8     126.000    3.000
 NDP      AN9    AC8    AN7     108.000    3.000
 NDP      AH8    AC8    AN7     126.000    3.000
 NDP      AC8    AN7    AC5     108.000    3.000
 NDP      AN7    AC5    AC4     108.000    3.000
 NDP      AN7    AC5    AC6     132.000    3.000
 NDP      AC4    AC5    AC6     120.000    3.000
 NDP      AC5    AC4    AN3     120.000    3.000
 NDP      AC5    AC4    AN9     108.000    3.000
 NDP      AN3    AC4    AN9     132.000    3.000
 NDP      AC4    AN3    AC2     120.000    3.000
 NDP      AN3    AC2    AH2     120.000    3.000
 NDP      AN3    AC2    AN1     120.000    3.000
 NDP      AH2    AC2    AN1     120.000    3.000
 NDP      AC2    AN1    AC6     120.000    3.000
 NDP      AC5    AC6    AN6     120.000    3.000
 NDP      AC5    AC6    AN1     120.000    3.000
 NDP      AN6    AC6    AN1     120.000    3.000
 NDP      AC6    AN6    AH62    120.000    3.000
 NDP      AC6    AN6    AH61    120.000    3.000
 NDP      AH62   AN6    AH61    120.000    3.000
 NDP      AC1*   AO4*   AC4*    111.800    3.000
 NDP      AO4*   AC4*   AH4*    109.470    3.000
 NDP      AO4*   AC4*   AC5*    109.470    3.000
 NDP      AO4*   AC4*   AC3*    109.470    3.000
 NDP      AH4*   AC4*   AC5*    108.340    3.000
 NDP      AH4*   AC4*   AC3*    108.340    3.000
 NDP      AC5*   AC4*   AC3*    111.000    3.000
 NDP      AC4*   AC5*   AH51    109.470    3.000
 NDP      AC4*   AC5*   AH52    109.470    3.000
 NDP      AC4*   AC5*   AO5*    109.470    3.000
 NDP      AH51   AC5*   AH52    107.900    3.000
 NDP      AH51   AC5*   AO5*    109.470    3.000
 NDP      AH52   AC5*   AO5*    109.470    3.000
 NDP      AC5*   AO5*   AP      120.500    3.000
 NDP      AO5*   AP     AO1     108.200    3.000
 NDP      AO5*   AP     AO2     109.500    3.000
 NDP      AO5*   AP     O3      102.600    3.000
 NDP      AO1    AP     AO2     109.500    3.000
 NDP      AO1    AP     O3      108.200    3.000
 NDP      AO2    AP     O3      109.500    3.000
 NDP      AP     AO2    HOA2    120.000    3.000
 NDP      AP     O3     NP      120.500    3.000
 NDP      O3     NP     NO1     108.200    3.000
 NDP      O3     NP     NO2     108.200    3.000
 NDP      O3     NP     NO5*    102.600    3.000
 NDP      NO1    NP     NO2     119.900    3.000
 NDP      NO1    NP     NO5*    108.200    3.000
 NDP      NO2    NP     NO5*    108.200    3.000
 NDP      NP     NO5*   NC5*    120.500    3.000
 NDP      NO5*   NC5*   NH51    109.470    3.000
 NDP      NO5*   NC5*   NH52    109.470    3.000
 NDP      NO5*   NC5*   NC4*    109.470    3.000
 NDP      NH51   NC5*   NH52    107.900    3.000
 NDP      NH51   NC5*   NC4*    109.470    3.000
 NDP      NH52   NC5*   NC4*    109.470    3.000
 NDP      NC5*   NC4*   NH4*    108.340    3.000
 NDP      NC5*   NC4*   NO4*    109.470    3.000
 NDP      NC5*   NC4*   NC3*    111.000    3.000
 NDP      NH4*   NC4*   NO4*    109.470    3.000
 NDP      NH4*   NC4*   NC3*    108.340    3.000
 NDP      NO4*   NC4*   NC3*    109.470    3.000
 NDP      NC4*   NO4*   NC1*    111.800    3.000
 NDP      NO4*   NC1*   NH1*    109.470    3.000
 NDP      NO4*   NC1*   NC2*    109.470    3.000
 NDP      NO4*   NC1*   NN1     109.470    3.000
 NDP      NH1*   NC1*   NC2*    108.340    3.000
 NDP      NH1*   NC1*   NN1     109.470    3.000
 NDP      NC2*   NC1*   NN1     109.470    3.000
 NDP      NC1*   NC2*   NH2*    108.340    3.000
 NDP      NC1*   NC2*   NO2*    109.470    3.000
 NDP      NC1*   NC2*   NC3*    111.000    3.000
 NDP      NH2*   NC2*   NO2*    109.470    3.000
 NDP      NH2*   NC2*   NC3*    108.340    3.000
 NDP      NO2*   NC2*   NC3*    109.470    3.000
 NDP      NC2*   NO2*   NHO2    109.470    3.000
 NDP      NC2*   NC3*   NH3*    108.340    3.000
 NDP      NC2*   NC3*   NO3*    109.470    3.000
 NDP      NC2*   NC3*   NC4*    111.000    3.000
 NDP      NH3*   NC3*   NO3*    109.470    3.000
 NDP      NH3*   NC3*   NC4*    108.340    3.000
 NDP      NO3*   NC3*   NC4*    109.470    3.000
 NDP      NC3*   NO3*   NHO3    109.470    3.000
 NDP      NC1*   NN1    NC2     120.000    3.000
 NDP      NC1*   NN1    NC6     120.000    3.000
 NDP      NC2    NN1    NC6     120.000    3.000
 NDP      NN1    NC2    NH2     120.000    3.000
 NDP      NN1    NC2    NC3     120.000    3.000
 NDP      NH2    NC2    NC3     120.000    3.000
 NDP      NC2    NC3    NC7     120.000    3.000
 NDP      NC2    NC3    NC4     120.000    3.000
 NDP      NC7    NC3    NC4     120.000    3.000
 NDP      NC3    NC7    NN7     120.000    3.000
 NDP      NC3    NC7    NO7     120.500    3.000
 NDP      NN7    NC7    NO7     123.000    3.000
 NDP      NC7    NN7    NH72    120.000    3.000
 NDP      NC7    NN7    NH71    120.000    3.000
 NDP      NH72   NN7    NH71    120.000    3.000
 NDP      NC3    NC4    NH41    120.000    3.000
 NDP      NC3    NC4    NC5     120.000    3.000
 NDP      NH41   NC4    NC5     120.000    3.000
 NDP      NC4    NC5    NH5     120.000    3.000
 NDP      NC4    NC5    NC6     120.000    3.000
 NDP      NH5    NC5    NC6     120.000    3.000
 NDP      NC5    NC6    NH6     120.000    3.000
 NDP      NC5    NC6    NN1     120.000    3.000
 NDP      NH6    NC6    NN1     120.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 NDP      var_1    AOP1   AP2*   AOP2   HOP2       0.000   20.000   1
 NDP      var_2    AOP1   AP2*   AOP3   HOP3       0.000   20.000   1
 NDP      var_3    AOP1   AP2*   AO2*   AC2*    -170.405   20.000   1
 NDP      var_4    AP2*   AO2*   AC2*   AC1*     152.858   20.000   1
 NDP      var_5    AO2*   AC2*   AC3*   AO3*      36.603   20.000   3
 NDP      var_6    AO2*   AC2*   AC3*   AC4*     -66.048   20.000   3
 NDP      var_7    AC2*   AC3*   AO3*   AHO3       0.000   20.000   1
 NDP      var_8    AO2*   AC2*   AC1*   AO4*      78.836   20.000   3
 NDP      var_9    AC2*   AC1*   AN9    AC8     -104.568   20.000   1
 NDP      var_10   AC2*   AC1*   AN9    AC4       82.017   20.000   1
 NDP      CONST_1  AC1*   AN9    AC8    AN7      180.000    0.000   0
 NDP      CONST_2  AN9    AC8    AN7    AC5        0.000    0.000   0
 NDP      CONST_3  AC8    AN7    AC5    AC6      180.000    0.000   0
 NDP      CONST_4  AN7    AC5    AC4    AN3      180.000    0.000   0
 NDP      CONST_5  AN7    AC5    AC4    AN9        0.000    0.000   0
 NDP      CONST_6  AC5    AC4    AN3    AC2        0.000    0.000   0
 NDP      CONST_7  AC4    AN3    AC2    AN1        0.000    0.000   0
 NDP      CONST_8  AN3    AC2    AN1    AC6        0.000    0.000   0
 NDP      CONST_9  AN7    AC5    AC6    AN6        0.000    0.000   0
 NDP      CONST_10 AN7    AC5    AC6    AN1      180.000    0.000   0
 NDP      var_11   AC5    AC6    AN6    AH61       0.000   20.000   1
 NDP      var_12   AC2*   AC1*   AO4*   AC4*      14.519   20.000   1
 NDP      var_13   AC1*   AO4*   AC4*   AC5*     128.242   20.000   1
 NDP      var_14   AC1*   AO4*   AC4*   AC3*      16.032   20.000   1
 NDP      var_15   AO4*   AC4*   AC5*   AO5*      65.686   20.000   3
 NDP      var_16   AC4*   AC5*   AO5*   AP      -149.072   20.000   1
 NDP      var_17   AC5*   AO5*   AP     O3       -80.279   20.000   1
 NDP      var_18   AO5*   AP     AO2    HOA2       0.000   20.000   1
 NDP      var_19   AO5*   AP     O3     NP       166.689   20.000   1
 NDP      var_20   AP     O3     NP     NO5*      70.811   20.000   1
 NDP      var_21   O3     NP     NO5*   NC5*      66.159   20.000   1
 NDP      var_22   NP     NO5*   NC5*   NC4*     115.493   20.000   1
 NDP      var_23   NO5*   NC5*   NC4*   NO4*      58.825   20.000   3
 NDP      var_24   NO5*   NC5*   NC4*   NC3*     176.073   20.000   3
 NDP      var_25   NC5*   NC4*   NO4*   NC1*     115.926   20.000   1
 NDP      var_26   NC4*   NO4*   NC1*   NN1     -145.467   20.000   1
 NDP      var_27   NO4*   NC1*   NC2*   NC3*      42.184   20.000   3
 NDP      var_28   NC1*   NC2*   NO2*   NHO2       0.000   20.000   1
 NDP      var_29   NC1*   NC2*   NC3*   NO3*      69.926   20.000   3
 NDP      var_30   NC1*   NC2*   NC3*   NC4*     -44.860   20.000   3
 NDP      var_31   NC2*   NC3*   NO3*   NHO3       0.000   20.000   1
 NDP      var_32   NO4*   NC1*   NN1    NC2     -109.069   20.000   1
 NDP      var_33   NO4*   NC1*   NN1    NC6       56.164   20.000   1
 NDP      CONST_11 NC1*   NN1    NC2    NC3      180.000    0.000   0
 NDP      CONST_12 NN1    NC2    NC3    NC4        0.000    0.000   0
 NDP      var_34   NC2    NC3    NC7    NO7      176.143   20.000   1
 NDP      CONST_13 NC3    NC7    NN7    NH71     180.000    0.000   0
 NDP      var_35   NC2    NC3    NC4    NC5        3.041   20.000   2
 NDP      var_36   NC3    NC4    NC5    NC6       -2.044   20.000   1
 NDP      CONST_14 NC4    NC5    NC6    NN1        0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 NDP      chir_01  AC4*   AC5*   AO4*   AC3*      negativ
 NDP      chir_02  AC3*   AC4*   AO3*   AC2*      negativ
 NDP      chir_03  AC2*   AC3*   AO2*   AC1*      negativ
 NDP      chir_04  AC1*   AO4*   AC2*   AN9       positiv
 NDP      chir_05  NC4*   NC5*   NO4*   NC3*      negativ
 NDP      chir_06  NC3*   NC4*   NO3*   NC2*      negativ
 NDP      chir_07  NC2*   NC3*   NO2*   NC1*      negativ
 NDP      chir_08  NC1*   NO4*   NC2*   NN1       positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 NDP      plan-1    AN9       0.020
 NDP      plan-1    AC1*      0.020
 NDP      plan-1    AC8       0.020
 NDP      plan-1    AC4       0.020
 NDP      plan-1    AN7       0.020
 NDP      plan-1    AC5       0.020
 NDP      plan-1    AC6       0.020
 NDP      plan-1    AN1       0.020
 NDP      plan-1    AC2       0.020
 NDP      plan-1    AN3       0.020
 NDP      plan-1    AH2       0.020
 NDP      plan-1    AH8       0.020
 NDP      plan-1    AH62      0.020
 NDP      plan-1    AH61      0.020

 NDP      plan-2    NC1*      0.020
 NDP      plan-2    NC3       0.020
 NDP      plan-2    NC2       0.020
 NDP      plan-2    NC7       0.020
 NDP      plan-2    NC4       0.020
 NDP      plan-2    NC5       0.020
 NDP      plan-2    NC6       0.020
 NDP      plan-2    NN1       0.020
 NDP      plan-2    NC7       0.020
 NDP      plan-2    NC3       0.020
 NDP      plan-2    NO7       0.020
 NDP      plan-2    NN7       0.020
 NDP      plan-2    NH71      0.020
 NDP      plan-2    NH72      0.020
 NDP      plan-2    NH2       0.020
 NDP      plan-2    NH41      0.020
 NDP      plan-2    NH2       0.020
 NDP      plan-2    NH5       0.020
 NDP      plan-2    NH6       0.020