#
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
GAN      GAN '2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-' non-polymer        93  42 .
#
data_comp_GAN
#
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
 GAN           O36    O    O         0.000      0.030   -0.044   -0.014
 GAN           C40    C    C         0.000      0.855    0.858   -0.013
 GAN           O41    O    O2        0.000      2.256    0.464   -0.017
 GAN           C42    C    CH3       0.000      2.605   -0.920   -0.029
 GAN           H423   H    H         0.000      2.283   -1.373    0.873
 GAN           H422   H    H         0.000      2.135   -1.396   -0.850
 GAN           H421   H    H         0.000      3.656   -1.020   -0.118
 GAN           C35    C    CH1       0.000      0.487    2.315   -0.005
 GAN           H35    H    H         0.000      1.202    2.871   -0.628
 GAN           C37    C    CH1       0.000      0.548    2.845    1.419
 GAN           H37    H    H         0.000      0.422    3.937    1.389
 GAN           C39    C    CH3       0.000      1.883    2.534    2.079
 GAN           H39    H    H         0.000      2.664    2.982    1.522
 GAN           H392   H    H         0.000      1.886    2.917    3.066
 GAN           H391   H    H         0.000      2.026    1.485    2.107
 GAN           C38    C    CH3       0.000     -0.577    2.254    2.265
 GAN           H383   H    H         0.000     -1.512    2.516    1.843
 GAN           H382   H    H         0.000     -0.484    1.199    2.289
 GAN           H381   H    H         0.000     -0.516    2.636    3.251
 GAN           N34    N    NH1       0.000     -0.851    2.523   -0.519
 GAN           HN4    H    H         0.000     -1.513    1.761   -0.486
 GAN           C32    C    C         0.000     -1.229    3.684   -1.032
 GAN           O33    O    O         0.000     -0.460    4.634   -1.098
 GAN           C28    C    CH1       0.000     -2.632    3.769   -1.549
 GAN           H28    H    H         0.000     -3.253    3.028   -1.027
 GAN           C29    C    CH1       0.000     -2.642    3.464   -3.036
 GAN           H29    H    H         0.000     -3.669    3.590   -3.406
 GAN           C31    C    CH3       0.000     -2.210    2.031   -3.313
 GAN           H313   H    H         0.000     -2.907    1.362   -2.879
 GAN           H312   H    H         0.000     -2.170    1.871   -4.359
 GAN           H311   H    H         0.000     -1.252    1.864   -2.893
 GAN           C30    C    CH3       0.000     -1.737    4.417   -3.806
 GAN           H303   H    H         0.000     -2.071    5.412   -3.666
 GAN           H302   H    H         0.000     -0.743    4.324   -3.451
 GAN           H301   H    H         0.000     -1.767    4.176   -4.837
 GAN           N27    N    NH1       0.000     -3.175    5.086   -1.314
 GAN           HN7    H    H         0.000     -2.547    5.859   -1.146
 GAN           C25    C    C         0.000     -4.479    5.297   -1.314
 GAN           O26    O    O         0.000     -5.331    4.430   -1.482
 GAN           C23    C    CH1       0.000     -4.917    6.714   -1.120
 GAN           H23    H    H         0.000     -4.086    7.395   -1.349
 GAN           C24    C    CH3       0.000     -5.342    6.888    0.335
 GAN           H243   H    H         0.000     -4.579    6.522    0.972
 GAN           H242   H    H         0.000     -5.506    7.915    0.535
 GAN           H241   H    H         0.000     -6.237    6.348    0.509
 GAN           N22    N    NT        0.000     -6.035    6.999   -1.989
 GAN           C21    C    CH2       0.000     -5.818    6.666   -3.386
 GAN           H211   H    H         0.000     -5.039    5.903   -3.435
 GAN           H212   H    H         0.000     -5.477    7.568   -3.899
 GAN           C20    C    CH2       0.000     -7.090    6.143   -4.061
 GAN           H201   H    H         0.000     -7.784    5.714   -3.335
 GAN           H202   H    H         0.000     -6.863    5.400   -4.828
 GAN           C9     C    C         0.000     -7.715    7.350   -4.700
 GAN           C7     C    CH1       0.000     -7.989    7.349   -6.182
 GAN           H7     H    H         0.000     -8.653    8.193   -6.416
 GAN           C8     C    CH3       0.000     -8.709    6.048   -6.546
 GAN           H8_3   H    H         0.000     -9.622    5.987   -6.011
 GAN           H8_2   H    H         0.000     -8.909    6.032   -7.586
 GAN           H8_1   H    H         0.000     -8.097    5.221   -6.293
 GAN           N6     N    NH1       0.000     -6.809    7.455   -7.000
 GAN           HN6    H    H         0.000     -5.926    7.130   -6.634
 GAN           C4     C    C         0.000     -6.852    7.971   -8.225
 GAN           O5     O    O         0.000     -7.865    8.409   -8.753
 GAN           C2     C    CH1       0.000     -5.540    8.029   -8.946
 GAN           H2     H    H         0.000     -4.966    7.115   -8.735
 GAN           C3     C    CH3       0.000     -4.755    9.242   -8.467
 GAN           H3_3   H    H         0.000     -5.309   10.122   -8.667
 GAN           H3_2   H    H         0.000     -4.583    9.162   -7.425
 GAN           H3_1   H    H         0.000     -3.827    9.285   -8.976
 GAN           N1     N    NH2       0.000     -5.779    8.129  -10.371
 GAN           HN12   H    H         0.000     -6.720    8.054  -10.731
 GAN           HN11   H    H         0.000     -5.006    8.273  -11.004
 GAN           C19    C    CH2       0.000     -6.381    8.410   -1.890
 GAN           H191   H    H         0.000     -5.674    9.016   -2.459
 GAN           H192   H    H         0.000     -6.378    8.731   -0.847
 GAN           C11    C    CH1       0.000     -7.758    8.577   -2.463
 GAN           H11    H    H         0.000     -8.087    9.593   -2.204
 GAN           C10    C    C1        0.000     -7.928    8.432   -3.957
 GAN           H10    H    H         0.000     -8.262    9.310   -4.483
 GAN           C12    C    CH2       0.000     -8.774    7.615   -1.844
 GAN           H121   H    H         0.000     -8.212    6.888   -1.255
 GAN           H122   H    H         0.000     -9.277    7.104   -2.668
 GAN           C13    C    CR6       0.000     -9.802    8.290   -0.966
 GAN           C14    C    CR16      0.000    -11.025    8.715   -1.483
 GAN           H14    H    H         0.000    -11.245    8.573   -2.533
 GAN           C15    C    CR16      0.000    -11.965    9.322   -0.652
 GAN           H15    H    H         0.000    -12.908    9.659   -1.065
 GAN           C16    C    CR16      0.000    -11.705    9.499    0.698
 GAN           H16    H    H         0.000    -12.433    9.982    1.337
 GAN           C17    C    CR16      0.000    -10.503    9.051    1.219
 GAN           H17    H    H         0.000    -10.295    9.173    2.275
 GAN           C18    C    CR16      0.000     -9.561    8.443    0.395
 GAN           H18    H    H         0.000     -8.630    8.086    0.818
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
 GAN      O36    n/a    C40    START
 GAN      C40    O36    C35    .
 GAN      O41    C40    C42    .
 GAN      C42    O41    H421   .
 GAN      H423   C42    .      .
 GAN      H422   C42    .      .
 GAN      H421   C42    .      .
 GAN      C35    C40    N34    .
 GAN      H35    C35    .      .
 GAN      C37    C35    C38    .
 GAN      H37    C37    .      .
 GAN      C39    C37    H391   .
 GAN      H39    C39    .      .
 GAN      H392   C39    .      .
 GAN      H391   C39    .      .
 GAN      C38    C37    H381   .
 GAN      H383   C38    .      .
 GAN      H382   C38    .      .
 GAN      H381   C38    .      .
 GAN      N34    C35    C32    .
 GAN      HN4    N34    .      .
 GAN      C32    N34    C28    .
 GAN      O33    C32    .      .
 GAN      C28    C32    N27    .
 GAN      H28    C28    .      .
 GAN      C29    C28    C30    .
 GAN      H29    C29    .      .
 GAN      C31    C29    H311   .
 GAN      H313   C31    .      .
 GAN      H312   C31    .      .
 GAN      H311   C31    .      .
 GAN      C30    C29    H301   .
 GAN      H303   C30    .      .
 GAN      H302   C30    .      .
 GAN      H301   C30    .      .
 GAN      N27    C28    C25    .
 GAN      HN7    N27    .      .
 GAN      C25    N27    C23    .
 GAN      O26    C25    .      .
 GAN      C23    C25    N22    .
 GAN      H23    C23    .      .
 GAN      C24    C23    H241   .
 GAN      H243   C24    .      .
 GAN      H242   C24    .      .
 GAN      H241   C24    .      .
 GAN      N22    C23    C19    .
 GAN      C21    N22    C20    .
 GAN      H211   C21    .      .
 GAN      H212   C21    .      .
 GAN      C20    C21    C9     .
 GAN      H201   C20    .      .
 GAN      H202   C20    .      .
 GAN      C9     C20    C7     .
 GAN      C7     C9     N6     .
 GAN      H7     C7     .      .
 GAN      C8     C7     H8_1   .
 GAN      H8_3   C8     .      .
 GAN      H8_2   C8     .      .
 GAN      H8_1   C8     .      .
 GAN      N6     C7     C4     .
 GAN      HN6    N6     .      .
 GAN      C4     N6     C2     .
 GAN      O5     C4     .      .
 GAN      C2     C4     N1     .
 GAN      H2     C2     .      .
 GAN      C3     C2     H3_1   .
 GAN      H3_3   C3     .      .
 GAN      H3_2   C3     .      .
 GAN      H3_1   C3     .      .
 GAN      N1     C2     HN11   .
 GAN      HN12   N1     .      .
 GAN      HN11   N1     .      .
 GAN      C19    N22    C11    .
 GAN      H191   C19    .      .
 GAN      H192   C19    .      .
 GAN      C11    C19    C12    .
 GAN      H11    C11    .      .
 GAN      C10    C11    H10    .
 GAN      H10    C10    .      .
 GAN      C12    C11    C13    .
 GAN      H121   C12    .      .
 GAN      H122   C12    .      .
 GAN      C13    C12    C14    .
 GAN      C14    C13    C15    .
 GAN      H14    C14    .      .
 GAN      C15    C14    C16    .
 GAN      H15    C15    .      .
 GAN      C16    C15    C17    .
 GAN      H16    C16    .      .
 GAN      C17    C16    C18    .
 GAN      H17    C17    .      .
 GAN      C18    C17    H18    .
 GAN      H18    C18    .      END
 GAN      C9     C10    .    ADD
 GAN      C13    C18    .    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
 GAN      N1     C2        single      1.450    0.020
 GAN      HN11   N1        single      1.010    0.020
 GAN      HN12   N1        single      1.010    0.020
 GAN      C3     C2        single      1.524    0.020
 GAN      C2     C4        single      1.500    0.020
 GAN      H2     C2        single      1.099    0.020
 GAN      H3_1   C3        single      1.059    0.020
 GAN      H3_2   C3        single      1.059    0.020
 GAN      H3_3   C3        single      1.059    0.020
 GAN      O5     C4        double      1.220    0.020
 GAN      C4     N6        single      1.330    0.020
 GAN      N6     C7        single      1.450    0.020
 GAN      HN6    N6        single      1.010    0.020
 GAN      C8     C7        single      1.524    0.020
 GAN      C7     C9        single      1.500    0.020
 GAN      H7     C7        single      1.099    0.020
 GAN      H8_1   C8        single      1.059    0.020
 GAN      H8_2   C8        single      1.059    0.020
 GAN      H8_3   C8        single      1.059    0.020
 GAN      C9     C10       double      1.340    0.020
 GAN      C9     C20       single      1.510    0.020
 GAN      C10    C11       single      1.510    0.020
 GAN      H10    C10       single      1.077    0.020
 GAN      C12    C11       single      1.524    0.020
 GAN      C11    C19       single      1.524    0.020
 GAN      H11    C11       single      1.099    0.020
 GAN      C13    C12       single      1.511    0.020
 GAN      H121   C12       single      1.092    0.020
 GAN      H122   C12       single      1.092    0.020
 GAN      C14    C13       double      1.390    0.020
 GAN      C13    C18       single      1.390    0.020
 GAN      C15    C14       single      1.390    0.020
 GAN      H14    C14       single      1.083    0.020
 GAN      C16    C15       double      1.390    0.020
 GAN      H15    C15       single      1.083    0.020
 GAN      C17    C16       single      1.390    0.020
 GAN      H16    C16       single      1.083    0.020
 GAN      C18    C17       double      1.390    0.020
 GAN      H17    C17       single      1.083    0.020
 GAN      H18    C18       single      1.083    0.020
 GAN      C19    N22       single      1.469    0.020
 GAN      H191   C19       single      1.092    0.020
 GAN      H192   C19       single      1.092    0.020
 GAN      C20    C21       single      1.524    0.020
 GAN      H201   C20       single      1.092    0.020
 GAN      H202   C20       single      1.092    0.020
 GAN      C21    N22       single      1.469    0.020
 GAN      H211   C21       single      1.092    0.020
 GAN      H212   C21       single      1.092    0.020
 GAN      N22    C23       single      1.469    0.020
 GAN      C24    C23       single      1.524    0.020
 GAN      C23    C25       single      1.500    0.020
 GAN      H23    C23       single      1.099    0.020
 GAN      H241   C24       single      1.059    0.020
 GAN      H242   C24       single      1.059    0.020
 GAN      H243   C24       single      1.059    0.020
 GAN      O26    C25       double      1.220    0.020
 GAN      C25    N27       single      1.330    0.020
 GAN      N27    C28       single      1.450    0.020
 GAN      HN7    N27       single      1.010    0.020
 GAN      C29    C28       single      1.524    0.020
 GAN      C28    C32       single      1.500    0.020
 GAN      H28    C28       single      1.099    0.020
 GAN      C30    C29       single      1.524    0.020
 GAN      C31    C29       single      1.524    0.020
 GAN      H29    C29       single      1.099    0.020
 GAN      H301   C30       single      1.059    0.020
 GAN      H302   C30       single      1.059    0.020
 GAN      H303   C30       single      1.059    0.020
 GAN      H311   C31       single      1.059    0.020
 GAN      H312   C31       single      1.059    0.020
 GAN      H313   C31       single      1.059    0.020
 GAN      O33    C32       double      1.220    0.020
 GAN      C32    N34       single      1.330    0.020
 GAN      N34    C35       single      1.450    0.020
 GAN      HN4    N34       single      1.010    0.020
 GAN      C37    C35       single      1.524    0.020
 GAN      C35    C40       single      1.500    0.020
 GAN      H35    C35       single      1.099    0.020
 GAN      C38    C37       single      1.524    0.020
 GAN      C39    C37       single      1.524    0.020
 GAN      H37    C37       single      1.099    0.020
 GAN      H381   C38       single      1.059    0.020
 GAN      H382   C38       single      1.059    0.020
 GAN      H383   C38       single      1.059    0.020
 GAN      H391   C39       single      1.059    0.020
 GAN      H392   C39       single      1.059    0.020
 GAN      C40    O36       double      1.220    0.020
 GAN      O41    C40       single      1.454    0.020
 GAN      C42    O41       single      1.426    0.020
 GAN      H39    C39       single      1.059    0.020
 GAN      H421   C42       single      1.059    0.020
 GAN      H422   C42       single      1.059    0.020
 GAN      H423   C42       single      1.059    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
 GAN      O36    C40    O41     119.000    3.000
 GAN      O36    C40    C35     120.500    3.000
 GAN      O41    C40    C35     120.000    3.000
 GAN      C40    O41    C42     120.000    3.000
 GAN      O41    C42    H423    109.470    3.000
 GAN      O41    C42    H422    109.470    3.000
 GAN      O41    C42    H421    109.470    3.000
 GAN      H423   C42    H422    109.470    3.000
 GAN      H423   C42    H421    109.470    3.000
 GAN      H422   C42    H421    109.470    3.000
 GAN      C40    C35    H35     108.810    3.000
 GAN      C40    C35    C37     109.470    3.000
 GAN      C40    C35    N34     111.600    3.000
 GAN      H35    C35    C37     108.340    3.000
 GAN      H35    C35    N34     108.550    3.000
 GAN      C37    C35    N34     110.000    3.000
 GAN      C35    C37    H37     108.340    3.000
 GAN      C35    C37    C39     111.000    3.000
 GAN      C35    C37    C38     111.000    3.000
 GAN      H37    C37    C39     108.340    3.000
 GAN      H37    C37    C38     108.340    3.000
 GAN      C39    C37    C38     111.000    3.000
 GAN      C37    C39    H39     109.470    3.000
 GAN      C37    C39    H392    109.470    3.000
 GAN      C37    C39    H391    109.470    3.000
 GAN      H39    C39    H392    109.470    3.000
 GAN      H39    C39    H391    109.470    3.000
 GAN      H392   C39    H391    109.470    3.000
 GAN      C37    C38    H383    109.470    3.000
 GAN      C37    C38    H382    109.470    3.000
 GAN      C37    C38    H381    109.470    3.000
 GAN      H383   C38    H382    109.470    3.000
 GAN      H383   C38    H381    109.470    3.000
 GAN      H382   C38    H381    109.470    3.000
 GAN      C35    N34    HN4     118.500    3.000
 GAN      C35    N34    C32     121.500    3.000
 GAN      HN4    N34    C32     120.000    3.000
 GAN      N34    C32    O33     123.000    3.000
 GAN      N34    C32    C28     116.500    3.000
 GAN      O33    C32    C28     120.500    3.000
 GAN      C32    C28    H28     108.810    3.000
 GAN      C32    C28    C29     109.470    3.000
 GAN      C32    C28    N27     111.600    3.000
 GAN      H28    C28    C29     108.340    3.000
 GAN      H28    C28    N27     108.550    3.000
 GAN      C29    C28    N27     110.000    3.000
 GAN      C28    C29    H29     108.340    3.000
 GAN      C28    C29    C31     111.000    3.000
 GAN      C28    C29    C30     111.000    3.000
 GAN      H29    C29    C31     108.340    3.000
 GAN      H29    C29    C30     108.340    3.000
 GAN      C31    C29    C30     111.000    3.000
 GAN      C29    C31    H313    109.470    3.000
 GAN      C29    C31    H312    109.470    3.000
 GAN      C29    C31    H311    109.470    3.000
 GAN      H313   C31    H312    109.470    3.000
 GAN      H313   C31    H311    109.470    3.000
 GAN      H312   C31    H311    109.470    3.000
 GAN      C29    C30    H303    109.470    3.000
 GAN      C29    C30    H302    109.470    3.000
 GAN      C29    C30    H301    109.470    3.000
 GAN      H303   C30    H302    109.470    3.000
 GAN      H303   C30    H301    109.470    3.000
 GAN      H302   C30    H301    109.470    3.000
 GAN      C28    N27    HN7     118.500    3.000
 GAN      C28    N27    C25     121.500    3.000
 GAN      HN7    N27    C25     120.000    3.000
 GAN      N27    C25    O26     123.000    3.000
 GAN      N27    C25    C23     116.500    3.000
 GAN      O26    C25    C23     120.500    3.000
 GAN      C25    C23    H23     108.810    3.000
 GAN      C25    C23    C24     109.470    3.000
 GAN      C25    C23    N22     109.500    3.000
 GAN      H23    C23    C24     108.340    3.000
 GAN      H23    C23    N22     109.500    3.000
 GAN      C24    C23    N22     109.500    3.000
 GAN      C23    C24    H243    109.470    3.000
 GAN      C23    C24    H242    109.470    3.000
 GAN      C23    C24    H241    109.470    3.000
 GAN      H243   C24    H242    109.470    3.000
 GAN      H243   C24    H241    109.470    3.000
 GAN      H242   C24    H241    109.470    3.000
 GAN      C23    N22    C21     109.470    3.000
 GAN      C23    N22    C19     109.470    3.000
 GAN      C21    N22    C19     109.470    3.000
 GAN      N22    C21    H211    109.470    3.000
 GAN      N22    C21    H212    109.470    3.000
 GAN      N22    C21    C20     109.470    3.000
 GAN      H211   C21    H212    107.900    3.000
 GAN      H211   C21    C20     109.470    3.000
 GAN      H212   C21    C20     109.470    3.000
 GAN      C21    C20    H201    109.470    3.000
 GAN      C21    C20    H202    109.470    3.000
 GAN      C21    C20    C9      109.470    3.000
 GAN      H201   C20    H202    107.900    3.000
 GAN      H201   C20    C9      109.470    3.000
 GAN      H202   C20    C9      109.470    3.000
 GAN      C20    C9     C7      120.000    3.000
 GAN      C20    C9     C10     120.000    3.000
 GAN      C7     C9     C10     120.000    3.000
 GAN      C9     C7     H7      108.810    3.000
 GAN      C9     C7     C8      109.470    3.000
 GAN      C9     C7     N6      111.600    3.000
 GAN      H7     C7     C8      108.340    3.000
 GAN      H7     C7     N6      108.550    3.000
 GAN      C8     C7     N6      110.000    3.000
 GAN      C7     C8     H8_3    109.470    3.000
 GAN      C7     C8     H8_2    109.470    3.000
 GAN      C7     C8     H8_1    109.470    3.000
 GAN      H8_3   C8     H8_2    109.470    3.000
 GAN      H8_3   C8     H8_1    109.470    3.000
 GAN      H8_2   C8     H8_1    109.470    3.000
 GAN      C7     N6     HN6     118.500    3.000
 GAN      C7     N6     C4      121.500    3.000
 GAN      HN6    N6     C4      120.000    3.000
 GAN      N6     C4     O5      123.000    3.000
 GAN      N6     C4     C2      116.500    3.000
 GAN      O5     C4     C2      120.500    3.000
 GAN      C4     C2     H2      108.810    3.000
 GAN      C4     C2     C3      109.470    3.000
 GAN      C4     C2     N1      109.470    3.000
 GAN      H2     C2     C3      108.340    3.000
 GAN      H2     C2     N1      109.470    3.000
 GAN      C3     C2     N1      109.470    3.000
 GAN      C2     C3     H3_3    109.470    3.000
 GAN      C2     C3     H3_2    109.470    3.000
 GAN      C2     C3     H3_1    109.470    3.000
 GAN      H3_3   C3     H3_2    109.470    3.000
 GAN      H3_3   C3     H3_1    109.470    3.000
 GAN      H3_2   C3     H3_1    109.470    3.000
 GAN      C2     N1     HN12    120.000    3.000
 GAN      C2     N1     HN11    120.000    3.000
 GAN      HN12   N1     HN11    120.000    3.000
 GAN      N22    C19    H191    109.470    3.000
 GAN      N22    C19    H192    109.470    3.000
 GAN      N22    C19    C11     109.500    3.000
 GAN      H191   C19    H192    107.900    3.000
 GAN      H191   C19    C11     109.470    3.000
 GAN      H192   C19    C11     109.470    3.000
 GAN      C19    C11    H11     108.340    3.000
 GAN      C19    C11    C10     109.470    3.000
 GAN      C19    C11    C12     109.470    3.000
 GAN      H11    C11    C10     108.810    3.000
 GAN      H11    C11    C12     108.340    3.000
 GAN      C10    C11    C12     109.470    3.000
 GAN      C11    C10    H10     120.000    3.000
 GAN      C11    C10    C9      120.500    3.000
 GAN      H10    C10    C9      120.000    3.000
 GAN      C11    C12    H121    109.470    3.000
 GAN      C11    C12    H122    109.470    3.000
 GAN      C11    C12    C13     109.470    3.000
 GAN      H121   C12    H122    107.900    3.000
 GAN      H121   C12    C13     109.470    3.000
 GAN      H122   C12    C13     109.470    3.000
 GAN      C12    C13    C14     120.000    3.000
 GAN      C12    C13    C18     120.000    3.000
 GAN      C14    C13    C18     120.000    3.000
 GAN      C13    C14    H14     120.000    3.000
 GAN      C13    C14    C15     120.000    3.000
 GAN      H14    C14    C15     120.000    3.000
 GAN      C14    C15    H15     120.000    3.000
 GAN      C14    C15    C16     120.000    3.000
 GAN      H15    C15    C16     120.000    3.000
 GAN      C15    C16    H16     120.000    3.000
 GAN      C15    C16    C17     120.000    3.000
 GAN      H16    C16    C17     120.000    3.000
 GAN      C16    C17    H17     120.000    3.000
 GAN      C16    C17    C18     120.000    3.000
 GAN      H17    C17    C18     120.000    3.000
 GAN      C17    C18    H18     120.000    3.000
 GAN      C17    C18    C13     120.000    3.000
 GAN      H18    C18    C13     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
 GAN      var_1    O36    C40    O41    C42        0.020   20.000   1
 GAN      var_2    C40    O41    C42    H421     175.000   20.000   1
 GAN      var_3    O36    C40    C35    N34        0.020   20.000   3
 GAN      var_4    C40    C35    C37    C38      -60.003   20.000   3
 GAN      var_5    C35    C37    C39    H391     -60.002   20.000   3
 GAN      var_6    C35    C37    C38    H381     180.000   20.000   3
 GAN      var_7    C40    C35    N34    C32     -149.997   20.000   3
 GAN      CONST_1  C35    N34    C32    C28      180.000    0.000   0
 GAN      var_8    N34    C32    C28    N27      153.002   20.000   3
 GAN      var_9    C32    C28    C29    C30      -54.982   20.000   3
 GAN      var_10   C28    C29    C31    H311     -56.510   20.000   3
 GAN      var_11   C28    C29    C30    H301     180.000   20.000   3
 GAN      var_12   C32    C28    N27    C25     -150.001   20.000   3
 GAN      CONST_2  C28    N27    C25    C23      180.000    0.000   0
 GAN      var_13   N27    C25    C23    N22      159.809   20.000   3
 GAN      var_14   C25    C23    C24    H241     -69.140   20.000   3
 GAN      var_15   C25    C23    N22    C19      175.834   20.000   1
 GAN      var_16   C23    N22    C21    C20      173.056   20.000   1
 GAN      var_17   N22    C21    C20    C9        86.912   20.000   3
 GAN      var_18   C21    C20    C9     C7       110.017   20.000   3
 GAN      CONST_3  C20    C9     C10    C11        0.000    0.000   0
 GAN      var_19   C20    C9     C7     N6       -59.999   20.000   3
 GAN      var_20   C9     C7     C8     H8_1     -60.009   20.000   3
 GAN      var_21   C9     C7     N6     C4      -149.999   20.000   3
 GAN      CONST_4  C7     N6     C4     C2       180.000    0.000   0
 GAN      var_22   N6     C4     C2     N1       149.999   20.000   3
 GAN      var_23   C4     C2     C3     H3_1    -179.980   20.000   3
 GAN      var_24   C4     C2     N1     HN11     173.777   20.000   1
 GAN      var_25   C23    N22    C19    C11     -173.058   20.000   1
 GAN      var_26   N22    C19    C11    C12       32.803   20.000   3
 GAN      var_27   C19    C11    C10    C9        69.960   20.000   1
 GAN      var_28   C19    C11    C12    C13       95.986   20.000   3
 GAN      var_29   C11    C12    C13    C14       90.001   20.000   2
 GAN      CONST_5  C12    C13    C18    C17      180.000    0.000   0
 GAN      CONST_6  C12    C13    C14    C15      180.000    0.000   0
 GAN      CONST_7  C13    C14    C15    C16        0.000    0.000   0
 GAN      CONST_8  C14    C15    C16    C17        0.000    0.000   0
 GAN      CONST_9  C15    C16    C17    C18        0.000    0.000   0
 GAN      CONST_10 C16    C17    C18    C13        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
 GAN      chir_01  C2     N1     C3     C4        negativ
 GAN      chir_02  C7     N6     C8     C9        negativ
 GAN      chir_03  C11    C10    C12    C19       negativ
 GAN      chir_04  N22    C19    C21    C23       negativ
 GAN      chir_05  C23    N22    C24    C25       negativ
 GAN      chir_06  C28    N27    C29    C32       negativ
 GAN      chir_07  C29    C28    C30    C31       negativ
 GAN      chir_08  C35    N34    C37    C40       negativ
 GAN      chir_09  C37    C35    C38    C39       negativ
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
 GAN      plan-1    N1        0.020
 GAN      plan-1    C2        0.020
 GAN      plan-1    HN11      0.020
 GAN      plan-1    HN12      0.020
 GAN      plan-2    C4        0.020
 GAN      plan-2    C2        0.020
 GAN      plan-2    O5        0.020
 GAN      plan-2    N6        0.020
 GAN      plan-2    HN6       0.020
 GAN      plan-3    N6        0.020
 GAN      plan-3    C4        0.020
 GAN      plan-3    C7        0.020
 GAN      plan-3    HN6       0.020
 GAN      plan-4    C9        0.020
 GAN      plan-4    C7        0.020
 GAN      plan-4    C10       0.020
 GAN      plan-4    C20       0.020
 GAN      plan-4    C11       0.020
 GAN      plan-4    H10       0.020
 GAN      plan-5    C13       0.020
 GAN      plan-5    C12       0.020
 GAN      plan-5    C14       0.020
 GAN      plan-5    C18       0.020
 GAN      plan-5    C15       0.020
 GAN      plan-5    C16       0.020
 GAN      plan-5    C17       0.020
 GAN      plan-5    H14       0.020
 GAN      plan-5    H15       0.020
 GAN      plan-5    H16       0.020
 GAN      plan-5    H17       0.020
 GAN      plan-5    H18       0.020
 GAN      plan-6    C25       0.020
 GAN      plan-6    C23       0.020
 GAN      plan-6    O26       0.020
 GAN      plan-6    N27       0.020
 GAN      plan-6    HN7       0.020
 GAN      plan-7    N27       0.020
 GAN      plan-7    C25       0.020
 GAN      plan-7    C28       0.020
 GAN      plan-7    HN7       0.020
 GAN      plan-8    C32       0.020
 GAN      plan-8    C28       0.020
 GAN      plan-8    O33       0.020
 GAN      plan-8    N34       0.020
 GAN      plan-8    HN4       0.020
 GAN      plan-9    N34       0.020
 GAN      plan-9    C32       0.020
 GAN      plan-9    C35       0.020
 GAN      plan-9    HN4       0.020
 GAN      plan-10   C40       0.020
 GAN      plan-10   C35       0.020
 GAN      plan-10   O36       0.020
 GAN      plan-10   O41       0.020
