File: NDP.cif

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global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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      NDP 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-D' non-polymer        74  48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 NDP           O3X    O    OP       -0.666      0.000    0.000    0.000
 NDP           P2B    P    P         0.000     -0.257    1.130   -0.973
 NDP           O1X    O    OP       -0.666     -0.751    0.563   -2.286
 NDP           O2X    O    OP       -0.666      1.026    1.897   -1.206
 NDP           O2B    O    O2        0.000     -1.371    2.120   -0.363
 NDP           C2B    C    CH1       0.000     -2.553    1.341   -0.167
 NDP           H2B    H    H         0.000     -2.413    0.315   -0.536
 NDP           C1B    C    CH1       0.000     -2.972    1.339    1.325
 NDP           H1B    H    H         0.000     -2.778    2.319    1.782
 NDP           N9A    N    NR5       0.000     -2.272    0.280    2.057
 NDP           C4A    C    CR56      0.000     -1.102    0.416    2.762
 NDP           N3A    N    NRD6      0.000     -0.277    1.423    3.023
 NDP           C2A    C    CR16      0.000      0.798    1.236    3.760
 NDP           H2A    H    H         0.000      1.452    2.078    3.951
 NDP           N1A    N    NRD6      0.000      1.107    0.061    4.276
 NDP           C6A    C    CR6       0.000      0.338   -1.003    4.073
 NDP           N6A    N    NH2       0.000      0.672   -2.232    4.617
 NDP           H62A   H    H         0.000      0.082   -3.043    4.459
 NDP           H61A   H    H         0.000      1.510   -2.336    5.181
 NDP           C5A    C    CR56      0.000     -0.820   -0.854    3.292
 NDP           N7A    N    NRD5      0.000     -1.809   -1.685    2.885
 NDP           C8A    C    CR15      0.000     -2.662   -1.022    2.161
 NDP           H8A    H    H         0.000     -3.552   -1.442    1.707
 NDP           O4B    O    O2        0.000     -4.390    1.072    1.276
 NDP           C3B    C    CH1       0.000     -3.776    2.011   -0.846
 NDP           H3B    H    H         0.000     -4.015    1.507   -1.793
 NDP           O3B    O    OH1       0.000     -3.525    3.401   -1.069
 NDP           HO3A   H    H         0.000     -4.295    3.803   -1.493
 NDP           C4B    C    CH1       0.000     -4.919    1.819    0.169
 NDP           H4B    H    H         0.000     -5.278    2.798    0.517
 NDP           C5B    C    CH2       0.000     -6.067    1.044   -0.480
 NDP           H51A   H    H         0.000     -5.704    0.069   -0.813
 NDP           H52A   H    H         0.000     -6.443    1.603   -1.339
 NDP           O5B    O    O2        0.000     -7.119    0.863    0.470
 NDP           PA     P    P         0.000     -8.286    0.045   -0.276
 NDP           O1A    O    OP       -0.500     -7.758   -1.264   -0.731
 NDP           O2A    O    OP       -0.500     -8.761    0.820   -1.448
 NDP           O3     O    O2        0.000     -9.509   -0.194    0.741
 NDP           PN     P    P         0.000    -10.634   -1.013   -0.067
 NDP           O1N    O    OP       -0.500    -11.074   -0.221   -1.242
 NDP           O2N    O    OP       -0.500    -10.070   -2.306   -0.525
 NDP           O5D    O    O2        0.000    -11.895   -1.288    0.896
 NDP           C5D    C    CH2       0.000    -12.852   -2.015    0.126
 NDP           H51N   H    H         0.000    -12.409   -2.954   -0.213
 NDP           H52N   H    H         0.000    -13.148   -1.420   -0.741
 NDP           C4D    C    CH1       0.000    -14.082   -2.311    0.987
 NDP           H4D    H    H         0.000    -13.802   -2.921    1.856
 NDP           C3D    C    CH1       0.000    -15.166   -3.028    0.153
 NDP           H3D    H    H         0.000    -15.043   -2.802   -0.915
 NDP           O3D    O    OH1       0.000    -15.117   -4.439    0.375
 NDP           HO3N   H    H         0.000    -15.800   -4.872   -0.154
 NDP           C2D    C    CH1       0.000    -16.497   -2.443    0.682
 NDP           H2D    H    H         0.000    -17.036   -1.925   -0.124
 NDP           O2D    O    OH1       0.000    -17.311   -3.475    1.243
 NDP           HO2N   H    H         0.000    -17.525   -4.123    0.559
 NDP           C1D    C    CH1       0.000    -16.056   -1.438    1.769
 NDP           H1D    H    H         0.000    -16.080   -1.912    2.760
 NDP           O4D    O    O2        0.000    -14.702   -1.079    1.416
 NDP           N1N    N    NR6       0.000    -16.919   -0.255    1.749
 NDP           C6N    C    CR16      0.000    -17.025    0.507    0.595
 NDP           H6N    H    H         0.000    -16.718    0.085   -0.354
 NDP           C5N    C    CR16      0.000    -17.494    1.734    0.636
 NDP           H5N    H    H         0.000    -17.561    2.302   -0.284
 NDP           C4N    C    CH2       0.000    -17.937    2.371    1.918
 NDP           H41N   H    H         0.000    -18.881    2.891    1.743
 NDP           H42N   H    H         0.000    -17.179    3.091    2.232
 NDP           C3N    C    CR6       0.000    -18.125    1.339    2.994
 NDP           C2N    C    CR16      0.000    -17.619    0.098    2.869
 NDP           H2N    H    H         0.000    -17.767   -0.626    3.661
 NDP           C7N    C    C         0.000    -18.854    1.676    4.159
 NDP           O7N    O    O         0.000    -19.017    0.847    5.035
 NDP           N7N    N    NH2       0.000    -19.366    2.914    4.298
 NDP           H72N   H    H         0.000    -19.232    3.607    3.571
 NDP           H71N   H    H         0.000    -19.889    3.160    5.130
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      O3X    n/a    P2B    START
 NDP      P2B    O3X    O2B    .
 NDP      O1X    P2B    .      .
 NDP      O2X    P2B    .      .
 NDP      O2B    P2B    C2B    .
 NDP      C2B    O2B    C3B    .
 NDP      H2B    C2B    .      .
 NDP      C1B    C2B    O4B    .
 NDP      H1B    C1B    .      .
 NDP      N9A    C1B    C4A    .
 NDP      C4A    N9A    C5A    .
 NDP      N3A    C4A    C2A    .
 NDP      C2A    N3A    N1A    .
 NDP      H2A    C2A    .      .
 NDP      N1A    C2A    C6A    .
 NDP      C6A    N1A    N6A    .
 NDP      N6A    C6A    H61A   .
 NDP      H62A   N6A    .      .
 NDP      H61A   N6A    .      .
 NDP      C5A    C4A    N7A    .
 NDP      N7A    C5A    C8A    .
 NDP      C8A    N7A    H8A    .
 NDP      H8A    C8A    .      .
 NDP      O4B    C1B    .      .
 NDP      C3B    C2B    C4B    .
 NDP      H3B    C3B    .      .
 NDP      O3B    C3B    HO3A   .
 NDP      HO3A   O3B    .      .
 NDP      C4B    C3B    C5B    .
 NDP      H4B    C4B    .      .
 NDP      C5B    C4B    O5B    .
 NDP      H51A   C5B    .      .
 NDP      H52A   C5B    .      .
 NDP      O5B    C5B    PA     .
 NDP      PA     O5B    O3     .
 NDP      O1A    PA     .      .
 NDP      O2A    PA     .      .
 NDP      O3     PA     PN     .
 NDP      PN     O3     O5D    .
 NDP      O1N    PN     .      .
 NDP      O2N    PN     .      .
 NDP      O5D    PN     C5D    .
 NDP      C5D    O5D    C4D    .
 NDP      H51N   C5D    .      .
 NDP      H52N   C5D    .      .
 NDP      C4D    C5D    C3D    .
 NDP      H4D    C4D    .      .
 NDP      C3D    C4D    C2D    .
 NDP      H3D    C3D    .      .
 NDP      O3D    C3D    HO3N   .
 NDP      HO3N   O3D    .      .
 NDP      C2D    C3D    C1D    .
 NDP      H2D    C2D    .      .
 NDP      O2D    C2D    HO2N   .
 NDP      HO2N   O2D    .      .
 NDP      C1D    C2D    N1N    .
 NDP      H1D    C1D    .      .
 NDP      O4D    C1D    .      .
 NDP      N1N    C1D    C6N    .
 NDP      C6N    N1N    C5N    .
 NDP      H6N    C6N    .      .
 NDP      C5N    C6N    C4N    .
 NDP      H5N    C5N    .      .
 NDP      C4N    C5N    C3N    .
 NDP      H41N   C4N    .      .
 NDP      H42N   C4N    .      .
 NDP      C3N    C4N    C7N    .
 NDP      C2N    C3N    H2N    .
 NDP      H2N    C2N    .      .
 NDP      C7N    C3N    N7N    .
 NDP      O7N    C7N    .      .
 NDP      N7N    C7N    H71N   .
 NDP      H72N   N7N    .      .
 NDP      H71N   N7N    .      END
 NDP      C4B    O4B    .    ADD
 NDP      N9A    C8A    .    ADD
 NDP      C5A    C6A    .    ADD
 NDP      C4D    O4D    .    ADD
 NDP      N1N    C2N    .    ADD
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      O1A    PA        deloc       1.510    0.020
 NDP      O2A    PA        deloc       1.510    0.020
 NDP      PA     O5B       single      1.610    0.020
 NDP      O3     PA        single      1.610    0.020
 NDP      O5B    C5B       single      1.426    0.020
 NDP      C5B    C4B       single      1.524    0.020
 NDP      H51A   C5B       single      1.092    0.020
 NDP      H52A   C5B       single      1.092    0.020
 NDP      C4B    O4B       single      1.426    0.020
 NDP      C4B    C3B       single      1.524    0.020
 NDP      H4B    C4B       single      1.099    0.020
 NDP      O4B    C1B       single      1.426    0.020
 NDP      O3B    C3B       single      1.432    0.020
 NDP      C3B    C2B       single      1.524    0.020
 NDP      H3B    C3B       single      1.099    0.020
 NDP      HO3A   O3B       single      0.967    0.020
 NDP      C2B    O2B       single      1.426    0.020
 NDP      C1B    C2B       single      1.524    0.020
 NDP      H2B    C2B       single      1.099    0.020
 NDP      O2B    P2B       single      1.610    0.020
 NDP      N9A    C1B       single      1.485    0.020
 NDP      H1B    C1B       single      1.099    0.020
 NDP      N9A    C8A       single      1.337    0.020
 NDP      C4A    N9A       single      1.337    0.020
 NDP      C8A    N7A       double      1.350    0.020
 NDP      H8A    C8A       single      1.083    0.020
 NDP      N7A    C5A       single      1.350    0.020
 NDP      C5A    C6A       single      1.490    0.020
 NDP      C5A    C4A       double      1.490    0.020
 NDP      N6A    C6A       single      1.355    0.020
 NDP      C6A    N1A       double      1.350    0.020
 NDP      H61A   N6A       single      1.010    0.020
 NDP      H62A   N6A       single      1.010    0.020
 NDP      N1A    C2A       single      1.337    0.020
 NDP      C2A    N3A       double      1.337    0.020
 NDP      H2A    C2A       single      1.083    0.020
 NDP      N3A    C4A       single      1.355    0.020
 NDP      PN     O3        single      1.610    0.020
 NDP      O1N    PN        deloc       1.510    0.020
 NDP      O2N    PN        deloc       1.510    0.020
 NDP      O5D    PN        single      1.610    0.020
 NDP      C5D    O5D       single      1.426    0.020
 NDP      C4D    C5D       single      1.524    0.020
 NDP      H51N   C5D       single      1.092    0.020
 NDP      H52N   C5D       single      1.092    0.020
 NDP      C4D    O4D       single      1.426    0.020
 NDP      C3D    C4D       single      1.524    0.020
 NDP      H4D    C4D       single      1.099    0.020
 NDP      O4D    C1D       single      1.426    0.020
 NDP      O3D    C3D       single      1.432    0.020
 NDP      C2D    C3D       single      1.524    0.020
 NDP      H3D    C3D       single      1.099    0.020
 NDP      HO3N   O3D       single      0.967    0.020
 NDP      O2D    C2D       single      1.432    0.020
 NDP      C1D    C2D       single      1.524    0.020
 NDP      H2D    C2D       single      1.099    0.020
 NDP      HO2N   O2D       single      0.967    0.020
 NDP      N1N    C1D       single      1.465    0.020
 NDP      H1D    C1D       single      1.099    0.020
 NDP      N1N    C2N       single      1.337    0.020
 NDP      C6N    N1N       single      1.337    0.020
 NDP      C2N    C3N       double      1.390    0.020
 NDP      H2N    C2N       single      1.083    0.020
 NDP      C7N    C3N       single      1.500    0.020
 NDP      C3N    C4N       single      1.511    0.020
 NDP      O7N    C7N       double      1.220    0.020
 NDP      N7N    C7N       single      1.332    0.020
 NDP      H71N   N7N       single      1.010    0.020
 NDP      H72N   N7N       single      1.010    0.020
 NDP      C4N    C5N       single      1.457    0.020
 NDP      H41N   C4N       single      1.092    0.020
 NDP      H42N   C4N       single      1.092    0.020
 NDP      C5N    C6N       double      1.390    0.020
 NDP      H5N    C5N       single      1.083    0.020
 NDP      H6N    C6N       single      1.083    0.020
 NDP      O1X    P2B       deloc       1.510    0.020
 NDP      O2X    P2B       deloc       1.510    0.020
 NDP      P2B    O3X       deloc       1.510    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      O3X    P2B    O1X     119.900    3.000
 NDP      O3X    P2B    O2X     119.900    3.000
 NDP      O3X    P2B    O2B     108.200    3.000
 NDP      O1X    P2B    O2X     119.900    3.000
 NDP      O1X    P2B    O2B     108.200    3.000
 NDP      O2X    P2B    O2B     108.200    3.000
 NDP      P2B    O2B    C2B     120.500    3.000
 NDP      O2B    C2B    H2B     109.470    3.000
 NDP      O2B    C2B    C1B     109.470    3.000
 NDP      O2B    C2B    C3B     109.470    3.000
 NDP      H2B    C2B    C1B     108.340    3.000
 NDP      H2B    C2B    C3B     108.340    3.000
 NDP      C1B    C2B    C3B     111.000    3.000
 NDP      C2B    C1B    H1B     108.340    3.000
 NDP      C2B    C1B    N9A     109.470    3.000
 NDP      C2B    C1B    O4B     109.470    3.000
 NDP      H1B    C1B    N9A     109.470    3.000
 NDP      H1B    C1B    O4B     109.470    3.000
 NDP      N9A    C1B    O4B     109.470    3.000
 NDP      C1B    N9A    C4A     126.000    3.000
 NDP      C1B    N9A    C8A     126.000    3.000
 NDP      C4A    N9A    C8A     108.000    3.000
 NDP      N9A    C4A    N3A     132.000    3.000
 NDP      N9A    C4A    C5A     108.000    3.000
 NDP      N3A    C4A    C5A     120.000    3.000
 NDP      C4A    N3A    C2A     120.000    3.000
 NDP      N3A    C2A    H2A     120.000    3.000
 NDP      N3A    C2A    N1A     120.000    3.000
 NDP      H2A    C2A    N1A     120.000    3.000
 NDP      C2A    N1A    C6A     120.000    3.000
 NDP      N1A    C6A    N6A     120.000    3.000
 NDP      N1A    C6A    C5A     120.000    3.000
 NDP      N6A    C6A    C5A     120.000    3.000
 NDP      C6A    N6A    H62A    120.000    3.000
 NDP      C6A    N6A    H61A    120.000    3.000
 NDP      H62A   N6A    H61A    120.000    3.000
 NDP      C4A    C5A    N7A     108.000    3.000
 NDP      C4A    C5A    C6A     120.000    3.000
 NDP      N7A    C5A    C6A     132.000    3.000
 NDP      C5A    N7A    C8A     108.000    3.000
 NDP      N7A    C8A    H8A     126.000    3.000
 NDP      N7A    C8A    N9A     108.000    3.000
 NDP      H8A    C8A    N9A     126.000    3.000
 NDP      C1B    O4B    C4B     111.800    3.000
 NDP      C2B    C3B    H3B     108.340    3.000
 NDP      C2B    C3B    O3B     109.470    3.000
 NDP      C2B    C3B    C4B     111.000    3.000
 NDP      H3B    C3B    O3B     109.470    3.000
 NDP      H3B    C3B    C4B     108.340    3.000
 NDP      O3B    C3B    C4B     109.470    3.000
 NDP      C3B    O3B    HO3A    109.470    3.000
 NDP      C3B    C4B    H4B     108.340    3.000
 NDP      C3B    C4B    C5B     111.000    3.000
 NDP      C3B    C4B    O4B     109.470    3.000
 NDP      H4B    C4B    C5B     108.340    3.000
 NDP      H4B    C4B    O4B     109.470    3.000
 NDP      C5B    C4B    O4B     109.470    3.000
 NDP      C4B    C5B    H51A    109.470    3.000
 NDP      C4B    C5B    H52A    109.470    3.000
 NDP      C4B    C5B    O5B     109.470    3.000
 NDP      H51A   C5B    H52A    107.900    3.000
 NDP      H51A   C5B    O5B     109.470    3.000
 NDP      H52A   C5B    O5B     109.470    3.000
 NDP      C5B    O5B    PA      120.500    3.000
 NDP      O5B    PA     O1A     108.200    3.000
 NDP      O5B    PA     O2A     108.200    3.000
 NDP      O5B    PA     O3      102.600    3.000
 NDP      O1A    PA     O2A     119.900    3.000
 NDP      O1A    PA     O3      108.200    3.000
 NDP      O2A    PA     O3      108.200    3.000
 NDP      PA     O3     PN      120.500    3.000
 NDP      O3     PN     O1N     108.200    3.000
 NDP      O3     PN     O2N     108.200    3.000
 NDP      O3     PN     O5D     102.600    3.000
 NDP      O1N    PN     O2N     119.900    3.000
 NDP      O1N    PN     O5D     108.200    3.000
 NDP      O2N    PN     O5D     108.200    3.000
 NDP      PN     O5D    C5D     120.500    3.000
 NDP      O5D    C5D    H51N    109.470    3.000
 NDP      O5D    C5D    H52N    109.470    3.000
 NDP      O5D    C5D    C4D     109.470    3.000
 NDP      H51N   C5D    H52N    107.900    3.000
 NDP      H51N   C5D    C4D     109.470    3.000
 NDP      H52N   C5D    C4D     109.470    3.000
 NDP      C5D    C4D    H4D     108.340    3.000
 NDP      C5D    C4D    C3D     111.000    3.000
 NDP      C5D    C4D    O4D     109.470    3.000
 NDP      H4D    C4D    C3D     108.340    3.000
 NDP      H4D    C4D    O4D     109.470    3.000
 NDP      C3D    C4D    O4D     109.470    3.000
 NDP      C4D    C3D    H3D     108.340    3.000
 NDP      C4D    C3D    O3D     109.470    3.000
 NDP      C4D    C3D    C2D     111.000    3.000
 NDP      H3D    C3D    O3D     109.470    3.000
 NDP      H3D    C3D    C2D     108.340    3.000
 NDP      O3D    C3D    C2D     109.470    3.000
 NDP      C3D    O3D    HO3N    109.470    3.000
 NDP      C3D    C2D    H2D     108.340    3.000
 NDP      C3D    C2D    O2D     109.470    3.000
 NDP      C3D    C2D    C1D     111.000    3.000
 NDP      H2D    C2D    O2D     109.470    3.000
 NDP      H2D    C2D    C1D     108.340    3.000
 NDP      O2D    C2D    C1D     109.470    3.000
 NDP      C2D    O2D    HO2N    109.470    3.000
 NDP      C2D    C1D    H1D     108.340    3.000
 NDP      C2D    C1D    O4D     109.470    3.000
 NDP      C2D    C1D    N1N     109.470    3.000
 NDP      H1D    C1D    O4D     109.470    3.000
 NDP      H1D    C1D    N1N     109.470    3.000
 NDP      O4D    C1D    N1N     109.470    3.000
 NDP      C1D    O4D    C4D     111.800    3.000
 NDP      C1D    N1N    C6N     120.000    3.000
 NDP      C1D    N1N    C2N     120.000    3.000
 NDP      C6N    N1N    C2N     120.000    3.000
 NDP      N1N    C6N    H6N     120.000    3.000
 NDP      N1N    C6N    C5N     120.000    3.000
 NDP      H6N    C6N    C5N     120.000    3.000
 NDP      C6N    C5N    H5N     120.000    3.000
 NDP      C6N    C5N    C4N     120.000    3.000
 NDP      H5N    C5N    C4N     120.000    3.000
 NDP      C5N    C4N    H41N    109.470    3.000
 NDP      C5N    C4N    H42N    109.470    3.000
 NDP      C5N    C4N    C3N     109.500    3.000
 NDP      H41N   C4N    H42N    107.900    3.000
 NDP      H41N   C4N    C3N     109.470    3.000
 NDP      H42N   C4N    C3N     109.470    3.000
 NDP      C4N    C3N    C2N     120.000    3.000
 NDP      C4N    C3N    C7N     120.000    3.000
 NDP      C2N    C3N    C7N     120.000    3.000
 NDP      C3N    C2N    H2N     120.000    3.000
 NDP      C3N    C2N    N1N     120.000    3.000
 NDP      H2N    C2N    N1N     120.000    3.000
 NDP      C3N    C7N    O7N     120.500    3.000
 NDP      C3N    C7N    N7N     120.000    3.000
 NDP      O7N    C7N    N7N     123.000    3.000
 NDP      C7N    N7N    H72N    120.000    3.000
 NDP      C7N    N7N    H71N    120.000    3.000
 NDP      H72N   N7N    H71N    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    O3X    P2B    O2B    C2B      -60.031   20.000   1
 NDP      var_2    P2B    O2B    C2B    C3B     -127.320   20.000   1
 NDP      var_3    O2B    C2B    C1B    O4B      150.000   20.000   3
 NDP      var_4    C2B    C1B    N9A    C4A       94.121   20.000   1
 NDP      CONST_1  C1B    N9A    C8A    N7A      180.000    0.000   0
 NDP      CONST_2  C1B    N9A    C4A    C5A      180.000    0.000   0
 NDP      CONST_3  N9A    C4A    N3A    C2A      180.000    0.000   0
 NDP      CONST_4  C4A    N3A    C2A    N1A        0.000    0.000   0
 NDP      CONST_5  N3A    C2A    N1A    C6A        0.000    0.000   0
 NDP      CONST_6  C2A    N1A    C6A    N6A      180.000    0.000   0
 NDP      CONST_7  N1A    C6A    N6A    H61A       0.057    0.000   0
 NDP      CONST_8  N9A    C4A    C5A    N7A        0.000    0.000   0
 NDP      CONST_9  C4A    C5A    C6A    N1A        0.000    0.000   0
 NDP      CONST_10 C4A    C5A    N7A    C8A        0.000    0.000   0
 NDP      CONST_11 C5A    N7A    C8A    N9A        0.000    0.000   0
 NDP      var_5    C2B    C1B    O4B    C4B      -30.000   20.000   1
 NDP      var_6    O2B    C2B    C3B    C4B     -150.000   20.000   3
 NDP      var_7    C2B    C3B    O3B    HO3A     179.942   20.000   1
 NDP      var_8    C2B    C3B    C4B    C5B     -120.000   20.000   3
 NDP      var_9    C3B    C4B    O4B    C1B       30.000   20.000   1
 NDP      var_10   C3B    C4B    C5B    O5B      179.667   20.000   3
 NDP      var_11   C4B    C5B    O5B    PA      -179.979   20.000   1
 NDP      var_12   C5B    O5B    PA     O3      -179.951   20.000   1
 NDP      var_13   O5B    PA     O3     PN       179.986   20.000   1
 NDP      var_14   PA     O3     PN     O5D      179.985   20.000   1
 NDP      var_15   O3     PN     O5D    C5D     -179.970   20.000   1
 NDP      var_16   PN     O5D    C5D    C4D     -179.995   20.000   1
 NDP      var_17   O5D    C5D    C4D    C3D      176.874   20.000   3
 NDP      var_18   C5D    C4D    O4D    C1D      150.000   20.000   1
 NDP      var_19   C5D    C4D    C3D    C2D     -150.000   20.000   3
 NDP      var_20   C4D    C3D    O3D    HO3N    -179.965   20.000   1
 NDP      var_21   C4D    C3D    C2D    C1D        0.000   20.000   3
 NDP      var_22   C3D    C2D    O2D    HO2N     -61.475   20.000   1
 NDP      var_23   C3D    C2D    C1D    N1N      150.000   20.000   3
 NDP      var_24   C2D    C1D    O4D    C4D      -30.000   20.000   1
 NDP      var_25   C2D    C1D    N1N    C6N      -58.468   20.000   1
 NDP      CONST_12 C1D    N1N    C2N    C3N      150.000    0.000   0
 NDP      CONST_13 C1D    N1N    C6N    C5N     -150.000    0.000   0
 NDP      CONST_14 N1N    C6N    C5N    C4N        0.000    0.000   0
 NDP      CONST_15 C6N    C5N    C4N    C3N      -30.000    0.000   0
 NDP      CONST_16 C5N    C4N    C3N    C7N     -150.000    0.000   0
 NDP      CONST_17 C4N    C3N    C2N    N1N        0.000    0.000   0
 NDP      var_26   C4N    C3N    C7N    N7N       -0.322   20.000   1
 NDP      CONST_18 C3N    C7N    N7N    H71N     180.000    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  C4B    C5B    O4B    C3B       negativ
 NDP      chir_02  C3B    C4B    O3B    C2B       negativ
 NDP      chir_03  C2B    C3B    O2B    C1B       negativ
 NDP      chir_04  C1B    O4B    C2B    N9A       positiv
 NDP      chir_05  C4D    C5D    O4D    C3D       negativ
 NDP      chir_06  C3D    C4D    O3D    C2D       negativ
 NDP      chir_07  C2D    C3D    O2D    C1D       negativ
 NDP      chir_08  C1D    O4D    C2D    N1N       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    N9A       0.020
 NDP      plan-1    C1B       0.020
 NDP      plan-1    C8A       0.020
 NDP      plan-1    C4A       0.020
 NDP      plan-1    N7A       0.020
 NDP      plan-1    H8A       0.020
 NDP      plan-1    C5A       0.020
 NDP      plan-1    C6A       0.020
 NDP      plan-1    N1A       0.020
 NDP      plan-1    C2A       0.020
 NDP      plan-1    N3A       0.020
 NDP      plan-1    N6A       0.020
 NDP      plan-1    H2A       0.020
 NDP      plan-1    H62A      0.020
 NDP      plan-1    H61A      0.020
 NDP      plan-2    N6A       0.020
 NDP      plan-2    C6A       0.020
 NDP      plan-2    H61A      0.020
 NDP      plan-2    H62A      0.020
 NDP      plan-3    N1N       0.020
 NDP      plan-3    C1D       0.020
 NDP      plan-3    C2N       0.020
 NDP      plan-3    C6N       0.020
 NDP      plan-3    C3N       0.020
 NDP      plan-3    C4N       0.020
 NDP      plan-3    C5N       0.020
 NDP      plan-3    H2N       0.020
 NDP      plan-3    C7N       0.020
 NDP      plan-3    H5N       0.020
 NDP      plan-3    H6N       0.020
 NDP      plan-4    C7N       0.020
 NDP      plan-4    C3N       0.020
 NDP      plan-4    O7N       0.020
 NDP      plan-4    N7N       0.020
 NDP      plan-4    H72N      0.020
 NDP      plan-4    H71N      0.020
 NDP      plan-5    N7N       0.020
 NDP      plan-5    C7N       0.020
 NDP      plan-5    H71N      0.020
 NDP      plan-5    H72N      0.020
# ------------------------------------------------------