# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:09:18 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: N-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrazin-2-yl}-1H-benzimidazol-1-yl)phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(c1)n2c3ccccc3nc2c4nc(cnc4N)c5cnn(c5)C6CCN(C)CC6
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 G9B  G9B  N-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrazin-2-yl}-1H-benzimidazol-1-yl)phenyl]propanamide  ligand  70  39  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G9B
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 G9B  C1    C  CR56  0   0.305   4.7478  -0.2527   0.4983
 G9B  C2    C  CR56  0   0.199   5.3219  -1.4208  -0.0178
 G9B  C3    C  CR16  0  -0.303   5.5081   0.7877   1.0185
 G9B  C4    C  CR16  0  -0.335   6.7074  -1.5818  -0.0157
 G9B  C5    C  CR16  0  -0.275   6.8812   0.6127   1.0124
 G9B  C6    C  CR16  0  -0.268   7.4728  -0.5549   0.5047
 G9B  N7    N  NR5   0  -0.661   3.3886  -0.4095   0.3452
 G9B  C8    C  CR5   0   0.525   3.1996  -1.6366  -0.2424
 G9B  N9    N  N     0  -0.544   4.3347  -2.2534  -0.4675
 G9B  C10   C  CR6   0   0.319   2.4705   0.6125   0.7121
 G9B  C11   C  CR16  0  -0.359   1.9585   1.4475  -0.2629
 G9B  C12   C  CR16  0  -0.286   2.1990   0.8252   2.0539
 G9B  C13   C  CR6   0   0.386   1.1347   2.5174   0.0894
 G9B  C14   C  CR16  0  -0.253   1.3928   1.8981   2.4005
 G9B  C15   C  CR16  0  -0.317   0.8586   2.7449   1.4402
 G9B  N16   N  NH1   0  -0.752   0.6371   3.2930  -0.9581
 G9B  C17   C  C     0   0.552  -0.0492   4.4683  -0.9142
 G9B  C18   C  CH2   0  -0.586  -0.4601   4.9756  -2.2801
 G9B  O19   O  O     0  -0.465  -0.3248   5.0518   0.1172
 G9B  C20   C  CH3   0  -0.659  -0.8407   6.4452  -2.2852
 G9B  C21   C  CR6   0   0.023   1.8976  -2.2081  -0.5615
 G9B  N22   N  N     0  -0.401   0.8249  -1.5562  -0.1565
 G9B  C23   C  CR6   0   0.460   1.7720  -3.4345  -1.2791
 G9B  C24   C  CR6   0   0.134  -0.3851  -2.0279  -0.4218
 G9B  N25   N  N     0  -0.415   0.5493  -3.9093  -1.5388
 G9B  C26   C  CR16  0  -0.117  -0.4975  -3.2288  -1.1252
 G9B  N27   N  NH2   0  -0.844   2.8150  -4.1432  -1.7263
 G9B  C28   C  CR5   0  -0.181  -1.5355  -1.2630   0.0353
 G9B  C29   C  CR15  0   0.014  -2.8813  -1.5083  -0.1633
 G9B  C30   C  CR15  0  -0.057  -1.5190  -0.0691   0.7815
 G9B  N31   N  NR5   0  -0.289  -3.5532  -0.5069   0.4292
 G9B  N32   N  N     0  -0.283  -2.7403   0.3700   1.0131
 G9B  C33   C  CH1   0  -0.082  -4.9940  -0.3547   0.5520
 G9B  C34   C  CH2   0  -0.432  -5.5652  -1.2474   1.6481
 G9B  C35   C  CH2   0  -0.452  -5.7140  -0.6198  -0.7630
 G9B  C36   C  CH2   0  -0.283  -7.0715  -1.0576   1.7400
 G9B  C37   C  CH2   0  -0.281  -7.2138  -0.4489  -0.5707
 G9B  N38   N  NT    0  -0.409  -7.7133  -1.3280   0.4684
 G9B  C39   C  CH3   0  -0.518  -9.1526  -1.2544   0.5744
 G9B  H3    H  HCR6  0   0.270   5.0567   1.6891   1.4109
 G9B  H4    H  HCR6  0   0.259   7.1622  -2.4806  -0.4110
 G9B  H5    H  HCR6  0   0.259   7.5138   1.3964   1.4081
 G9B  H6    H  HCR6  0   0.256   8.5506  -0.6485   0.5213
 G9B  H11   H  HCR6  0   0.278   2.2008   1.2642  -1.3031
 G9B  H12   H  HCR6  0   0.270   2.6119   0.1689   2.8082
 G9B  H14   H  HCR6  0   0.267   1.1684   2.0829   3.4427
 G9B  H15   H  HCR6  0   0.284   0.2336   3.5665   1.7472
 G9B  HN16  H  HNH1  0   0.418   0.8290   2.9319  -1.8803
 G9B  H18   H  HCH2  0   0.263   0.3417   4.7878  -2.9986
 G9B  H18A  H  HCH2  0   0.279  -1.3057   4.3650  -2.6137
 G9B  H20   H  HCH3  0   0.237  -1.1401   6.7466  -3.2881
 G9B  H20A  H  HCH3  0   0.231  -1.6732   6.6498  -1.6141
 G9B  H20B  H  HCH3  0   0.230  -0.0042   7.0756  -1.9846
 G9B  H26   H  HCR6  0   0.263  -1.4696  -3.6527  -1.3547
 G9B  HN27  H  HNH2  0   0.419   3.7523  -3.8662  -1.4728
 G9B  HN2A  H  HNH2  0   0.394   2.6463  -5.0243  -2.1801
 G9B  H29   H  HCR5  0   0.291  -3.3900  -2.3080  -0.6764
 G9B  H30   H  HCR5  0   0.266  -0.6582   0.4725   1.1413
 G9B  H33   H  HCH1  0   0.263  -5.1457   0.6911   0.8311
 G9B  H34   H  HCH2  0   0.231  -5.3403  -2.2940   1.4231
 G9B  H34A  H  HCH2  0   0.248  -5.1057  -1.0072   2.6089
 G9B  H35   H  HCH2  0   0.254  -5.3605   0.0635  -1.5376
 G9B  H35A  H  HCH2  0   0.232  -5.5182  -1.6393  -1.1070
 G9B  H36   H  HCH2  0   0.243  -7.4787  -1.7368   2.4925
 G9B  H36A  H  HCH2  0   0.192  -7.2880  -0.0324   2.0928
 G9B  H37   H  HCH2  0   0.193  -7.4345   0.6108  -0.3479
 G9B  H37A  H  HCH2  0   0.243  -7.7254  -0.6856  -1.5064
 G9B  H39   H  HCH3  0   0.192  -9.5192  -0.2538   0.8531
 G9B  H39A  H  HCH3  0   0.233  -9.6119  -1.5218  -0.3787
 G9B  H39B  H  HCH3  0   0.233  -9.5089  -1.9596   1.3269

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
_chem_comp_bond.value_dist_neutron
 G9B  C1   C2    aromatic  1.400  0.020  1.400
 G9B  C1   C3    aromatic  1.390  0.020  1.390
 G9B  C1   N7    aromatic  1.377  0.020  1.377
 G9B  C2   C4    aromatic  1.395  0.020  1.395
 G9B  C2   N9    aromatic  1.367  0.020  1.367
 G9B  C3   C5    aromatic  1.384  0.020  1.384
 G9B  C4   C6    aromatic  1.382  0.020  1.382
 G9B  C5   C6    aromatic  1.404  0.020  1.404
 G9B  N7   C8    aromatic  1.374  0.020  1.374
 G9B  N7   C10   single    1.422  0.020  1.422
 G9B  C8   N9    aromatic  1.311  0.020  1.311
 G9B  C8   C21   single    1.457  0.020  1.457
 G9B  C10  C11   aromatic  1.382  0.020  1.382
 G9B  C10  C12   aromatic  1.385  0.020  1.385
 G9B  C11  C13   aromatic  1.396  0.020  1.396
 G9B  C12  C14   aromatic  1.386  0.020  1.386
 G9B  C13  C15   aromatic  1.397  0.020  1.397
 G9B  C13  N16   single    1.395  0.020  1.395
 G9B  C14  C15   aromatic  1.387  0.020  1.387
 G9B  N16  C17   single    1.362  0.020  1.362
 G9B  C17  C18   single    1.514  0.020  1.514
 G9B  C17  O19   double    1.217  0.020  1.217
 G9B  C18  C20   single    1.518  0.020  1.518
 G9B  C21  N22   aromatic  1.319  0.020  1.319
 G9B  C21  C23   aromatic  1.427  0.020  1.427
 G9B  N22  C24   aromatic  1.326  0.020  1.326
 G9B  C23  N25   aromatic  1.337  0.020  1.337
 G9B  C23  N27   single    1.338  0.020  1.338
 G9B  C24  C26   aromatic  1.396  0.020  1.396
 G9B  C24  C28   single    1.455  0.020  1.455
 G9B  N25  C26   aromatic  1.315  0.020  1.315
 G9B  C28  C29   aromatic  1.382  0.020  1.382
 G9B  C28  C30   aromatic  1.408  0.020  1.408
 G9B  C29  N31   aromatic  1.344  0.020  1.344
 G9B  C30  N32   aromatic  1.318  0.020  1.318
 G9B  N31  N32   aromatic  1.331  0.020  1.331
 G9B  N31  C33   single    1.454  0.020  1.454
 G9B  C33  C34   single    1.525  0.020  1.525
 G9B  C33  C35   single    1.522  0.020  1.522
 G9B  C34  C36   single    1.521  0.020  1.521
 G9B  C35  C37   single    1.522  0.020  1.522
 G9B  C36  N38   single    1.450  0.020  1.450
 G9B  C37  N38   single    1.450  0.020  1.450
 G9B  N38  C39   single    1.445  0.020  1.445
 G9B  C3   H3    single    0.930  0.020  1.080
 G9B  C4   H4    single    0.930  0.020  1.080
 G9B  C5   H5    single    0.930  0.020  1.080
 G9B  C6   H6    single    0.930  0.020  1.080
 G9B  C11  H11   single    0.930  0.020  1.080
 G9B  C12  H12   single    0.930  0.020  1.080
 G9B  C14  H14   single    0.930  0.020  1.080
 G9B  C15  H15   single    0.930  0.020  1.080
 G9B  N16  HN16  single    0.860  0.020  1.020
 G9B  C18  H18   single    0.970  0.020  1.090
 G9B  C18  H18A  single    0.970  0.020  1.090
 G9B  C20  H20   single    0.970  0.020  1.090
 G9B  C20  H20A  single    0.970  0.020  1.090
 G9B  C20  H20B  single    0.970  0.020  1.090
 G9B  C26  H26   single    0.930  0.020  1.080
 G9B  N27  HN27  single    0.860  0.020  1.020
 G9B  N27  HN2A  single    0.860  0.020  1.020
 G9B  C29  H29   single    0.930  0.020  1.080
 G9B  C30  H30   single    0.930  0.020  1.080
 G9B  C33  H33   single    0.970  0.020  1.090
 G9B  C34  H34   single    0.970  0.020  1.090
 G9B  C34  H34A  single    0.970  0.020  1.090
 G9B  C35  H35   single    0.970  0.020  1.090
 G9B  C35  H35A  single    0.970  0.020  1.090
 G9B  C36  H36   single    0.970  0.020  1.090
 G9B  C36  H36A  single    0.970  0.020  1.090
 G9B  C37  H37   single    0.970  0.020  1.090
 G9B  C37  H37A  single    0.970  0.020  1.090
 G9B  C39  H39   single    0.970  0.020  1.090
 G9B  C39  H39A  single    0.970  0.020  1.090
 G9B  C39  H39B  single    0.970  0.020  1.090

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
 G9B  N7    C1   C3    131.84  3.000
 G9B  N7    C1   C2    105.59  3.000
 G9B  C3    C1   C2    122.56  3.000
 G9B  N9    C2   C4    130.34  3.000
 G9B  N9    C2   C1    109.46  3.000
 G9B  C4    C2   C1    120.20  3.000
 G9B  H3    C3   C5    121.39  3.000
 G9B  H3    C3   C1    122.09  3.000
 G9B  C5    C3   C1    116.52  3.000
 G9B  H4    C4   C6    121.45  3.000
 G9B  H4    C4   C2    120.85  3.000
 G9B  C6    C4   C2    117.70  3.000
 G9B  H5    C5   C6    119.22  3.000
 G9B  H5    C5   C3    119.13  3.000
 G9B  C6    C5   C3    121.65  3.000
 G9B  H6    C6   C5    119.09  3.000
 G9B  H6    C6   C4    119.54  3.000
 G9B  C5    C6   C4    121.37  3.000
 G9B  C10   N7   C8    131.57  3.000
 G9B  C10   N7   C1    121.80  3.000
 G9B  C8    N7   C1    106.57  3.000
 G9B  C21   C8   N9    123.46  3.000
 G9B  C21   C8   N7    124.54  3.000
 G9B  N9    C8   N7    111.99  3.000
 G9B  C8    N9   C2    106.38  3.000
 G9B  C12   C10  C11   121.19  3.000
 G9B  C12   C10  N7    119.12  3.000
 G9B  C11   C10  N7    119.43  3.000
 G9B  H11   C11  C13   120.26  3.000
 G9B  H11   C11  C10   119.49  3.000
 G9B  C13   C11  C10   120.25  3.000
 G9B  H12   C12  C14   121.14  3.000
 G9B  H12   C12  C10   120.50  3.000
 G9B  C14   C12  C10   118.36  3.000
 G9B  N16   C13  C15   124.39  3.000
 G9B  N16   C13  C11   116.57  3.000
 G9B  C15   C13  C11   119.04  3.000
 G9B  H14   C14  C15   118.85  3.000
 G9B  H14   C14  C12   119.59  3.000
 G9B  C15   C14  C12   121.56  3.000
 G9B  H15   C15  C14   119.46  3.000
 G9B  H15   C15  C13   120.96  3.000
 G9B  C14   C15  C13   119.58  3.000
 G9B  HN16  N16  C17   115.74  3.000
 G9B  HN16  N16  C13   114.81  3.000
 G9B  C17   N16  C13   129.45  3.000
 G9B  O19   C17  C18   122.86  3.000
 G9B  O19   C17  N16   123.74  3.000
 G9B  C18   C17  N16   113.39  3.000
 G9B  H18A  C18  H18   105.69  3.000
 G9B  H18A  C18  C20   110.19  3.000
 G9B  H18   C18  C20   110.37  3.000
 G9B  H18A  C18  C17   107.31  3.000
 G9B  H18   C18  C17   109.66  3.000
 G9B  C20   C18  C17   113.30  3.000
 G9B  H20B  C20  H20A  107.95  3.000
 G9B  H20B  C20  H20   107.75  3.000
 G9B  H20A  C20  H20   107.78  3.000
 G9B  H20B  C20  C18   111.51  3.000
 G9B  H20A  C20  C18   111.81  3.000
 G9B  H20   C20  C18   109.87  3.000
 G9B  C23   C21  N22   120.52  3.000
 G9B  C23   C21  C8    121.73  3.000
 G9B  N22   C21  C8    117.75  3.000
 G9B  C24   N22  C21   120.33  3.000
 G9B  N27   C23  N25   117.38  3.000
 G9B  N27   C23  C21   123.71  3.000
 G9B  N25   C23  C21   118.91  3.000
 G9B  C28   C24  C26   123.14  3.000
 G9B  C28   C24  N22   118.15  3.000
 G9B  C26   C24  N22   118.71  3.000
 G9B  C26   N25  C23   118.88  3.000
 G9B  H26   C26  N25   116.38  3.000
 G9B  H26   C26  C24   120.98  3.000
 G9B  N25   C26  C24   122.64  3.000
 G9B  HN2A  N27  HN27  120.62  3.000
 G9B  HN2A  N27  C23   118.97  3.000
 G9B  HN27  N27  C23   119.63  3.000
 G9B  C30   C28  C29   103.77  3.000
 G9B  C30   C28  C24   127.08  3.000
 G9B  C29   C28  C24   129.14  3.000
 G9B  H29   C29  N31   121.80  3.000
 G9B  H29   C29  C28   131.27  3.000
 G9B  N31   C29  C28   106.93  3.000
 G9B  H30   C30  N32   120.89  3.000
 G9B  H30   C30  C28   127.73  3.000
 G9B  N32   C30  C28   111.39  3.000
 G9B  C33   N31  N32   119.96  3.000
 G9B  C33   N31  C29   127.64  3.000
 G9B  N32   N31  C29   112.28  3.000
 G9B  N31   N32  C30   105.63  3.000
 G9B  H33   C33  C35   108.76  3.000
 G9B  H33   C33  C34   108.95  3.000
 G9B  C35   C33  C34   109.99  3.000
 G9B  H33   C33  N31   105.02  3.000
 G9B  C35   C33  N31   112.18  3.000
 G9B  C34   C33  N31   111.75  3.000
 G9B  H34A  C34  H34   107.76  3.000
 G9B  H34A  C34  C36   109.64  3.000
 G9B  H34   C34  C36   109.60  3.000
 G9B  H34A  C34  C33   110.25  3.000
 G9B  H34   C34  C33   109.60  3.000
 G9B  C36   C34  C33   109.96  3.000
 G9B  H35A  C35  H35   107.60  3.000
 G9B  H35A  C35  C37   108.72  3.000
 G9B  H35   C35  C37   109.79  3.000
 G9B  H35A  C35  C33   110.45  3.000
 G9B  H35   C35  C33   110.53  3.000
 G9B  C37   C35  C33   109.72  3.000
 G9B  H36A  C36  H36   106.48  3.000
 G9B  H36A  C36  N38   111.47  3.000
 G9B  H36   C36  N38   108.86  3.000
 G9B  H36A  C36  C34   109.21  3.000
 G9B  H36   C36  C34   109.47  3.000
 G9B  N38   C36  C34   111.23  3.000
 G9B  H37A  C37  H37   106.68  3.000
 G9B  H37A  C37  N38   108.74  3.000
 G9B  H37   C37  N38   111.60  3.000
 G9B  H37A  C37  C35   109.21  3.000
 G9B  H37   C37  C35   109.27  3.000
 G9B  N38   C37  C35   111.22  3.000
 G9B  C39   N38  C37   111.40  3.000
 G9B  C39   N38  C36   111.54  3.000
 G9B  C37   N38  C36   111.29  3.000
 G9B  H39B  C39  H39A  107.86  3.000
 G9B  H39B  C39  H39   107.70  3.000
 G9B  H39A  C39  H39   107.67  3.000
 G9B  H39B  C39  N38   110.06  3.000
 G9B  H39A  C39  N38   110.04  3.000
 G9B  H39   C39  N38   113.34  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
 G9B  CONST_01  C6    C4   C2   C1      0.00   0.0  0
 G9B  CONST_02  C8    N9   C2   C1      0.00   0.0  0
 G9B  CONST_03  C6    C5   C3   C1      0.00   0.0  0
 G9B  CONST_04  N9    C8   N7   C1      0.00   0.0  0
 G9B  CONST_05  C21   C8   N7   C1    180.00   0.0  0
 G9B  CONST_08  C5    C3   C1   C2      0.00   0.0  0
 G9B  CONST_09  C8    N7   C1   C2      0.00   0.0  0
 G9B  CONST_10  C10   N7   C1   C2    180.00   0.0  0
 G9B  CONST_11  C5    C6   C4   C2      0.00   0.0  0
 G9B  CONST_12  N7    C8   N9   C2      0.00   0.0  0
 G9B  CONST_13  C21   C8   N9   C2    180.00   0.0  0
 G9B  CONST_14  C4    C2   C1   C3      0.00   0.0  0
 G9B  CONST_15  N9    C2   C1   C3    180.00   0.0  0
 G9B  CONST_16  C8    N7   C1   C3    180.00   0.0  0
 G9B  CONST_17  C10   N7   C1   C3      0.00   0.0  0
 G9B  CONST_18  C4    C6   C5   C3      0.00   0.0  0
 G9B  CONST_19  N7    C1   C2   C4    180.00   0.0  0
 G9B  CONST_20  C8    N9   C2   C4    180.00   0.0  0
 G9B  CONST_21  N7    C1   C3   C5    180.00   0.0  0
 G9B  CONST_22  N9    C2   C4   C6    180.00   0.0  0
 G9B  CONST_23  N9    C2   C1   N7      0.00   0.0  0
 G9B  CONST_24  N22   C21  C8   N7      0.00   0.0  0
 G9B  CONST_25  C23   C21  C8   N7    180.00   0.0  0
 G9B  CONST_26  C13   C11  C10  N7    180.00   0.0  0
 G9B  CONST_27  C14   C12  C10  N7    180.00   0.0  0
 G9B  CONST_30  C24   N22  C21  C8    180.00   0.0  0
 G9B  CONST_31  N25   C23  C21  C8    180.00   0.0  0
 G9B  CONST_32  C10   N7   C8   N9    180.00   0.0  0
 G9B  CONST_33  N22   C21  C8   N9    180.00   0.0  0
 G9B  CONST_34  C23   C21  C8   N9      0.00   0.0  0
 G9B  CONST_35  C21   C8   N7   C10     0.00   0.0  0
 G9B  CONST_36  C15   C13  C11  C10     0.00   0.0  0
 G9B  CONST_37  C15   C14  C12  C10     0.00   0.0  0
 G9B  CONST_38  C14   C12  C10  C11     0.00   0.0  0
 G9B  CONST_39  C14   C15  C13  C11     0.00   0.0  0
 G9B  CONST_40  C13   C11  C10  C12     0.00   0.0  0
 G9B  CONST_41  C13   C15  C14  C12     0.00   0.0  0
 G9B  CONST_42  C26   C24  N22  C21     0.00   0.0  0
 G9B  CONST_43  C28   C24  N22  C21   180.00   0.0  0
 G9B  CONST_44  C26   N25  C23  C21     0.00   0.0  0
 G9B  CONST_45  N25   C23  C21  N22     0.00   0.0  0
 G9B  CONST_46  N25   C26  C24  N22     0.00   0.0  0
 G9B  CONST_47  C29   C28  C24  N22   180.00   0.0  0
 G9B  CONST_48  C30   C28  C24  N22     0.00   0.0  0
 G9B  CONST_49  C24   N22  C21  C23     0.00   0.0  0
 G9B  CONST_50  C24   C26  N25  C23     0.00   0.0  0
 G9B  CONST_51  N31   C29  C28  C24   180.00   0.0  0
 G9B  CONST_52  N32   C30  C28  C24   180.00   0.0  0
 G9B  CONST_53  C28   C24  C26  N25   180.00   0.0  0
 G9B  CONST_54  C29   C28  C24  C26     0.00   0.0  0
 G9B  CONST_55  C30   C28  C24  C26   180.00   0.0  0
 G9B  CONST_56  N32   N31  C29  C28     0.00   0.0  0
 G9B  CONST_57  N31   N32  C30  C28     0.00   0.0  0
 G9B  CONST_58  N32   C30  C28  C29     0.00   0.0  0
 G9B  CONST_59  C30   N32  N31  C29     0.00   0.0  0
 G9B  CONST_60  N31   C29  C28  C30     0.00   0.0  0
 G9B  CONST_61  C33   N31  C29  C28   180.00   0.0  0
 G9B  CONST_62  C33   N31  N32  C30   180.00   0.0  0
 G9B  CONST_63  N27   C23  C21  C8      0.00   0.0  0
 G9B  CONST_64  N16   C13  C11  C10   180.00   0.0  0
 G9B  CONST_65  N16   C13  C15  C14   180.00   0.0  0
 G9B  CONST_66  N27   C23  C21  N22   180.00   0.0  0
 G9B  CONST_67  N27   C23  N25  C26   180.00   0.0  0
 G9B  CONST_68  H4    C4   C2   C1    180.00   0.0  0
 G9B  CONST_69  H5    C5   C3   C1    180.00   0.0  0
 G9B  CONST_70  H3    C3   C1   C2    180.00   0.0  0
 G9B  CONST_71  H6    C6   C4   C2    180.00   0.0  0
 G9B  CONST_72  H11   C11  C10  N7      0.00   0.0  0
 G9B  CONST_73  H12   C12  C10  N7      0.00   0.0  0
 G9B  CONST_74  H14   C14  C12  C10   180.00   0.0  0
 G9B  CONST_75  H15   C15  C13  C11   180.00   0.0  0
 G9B  CONST_76  H26   C26  C24  N22   180.00   0.0  0
 G9B  CONST_77  H29   C29  C28  C24     0.00   0.0  0
 G9B  CONST_78  H30   C30  C28  C24     0.00   0.0  0
 G9B  CONST_79  C17   N16  C13  C11   180.00   0.0  0
 G9B  CONST_80  C17   N16  C13  C15     0.00   0.0  0
 G9B  CONST_81  HN16  N16  C13  C11     0.00   0.0  0
 G9B  CONST_82  HN27  N27  C23  C21     0.00   0.0  0
 G9B  CONST_83  HN2A  N27  C23  C21   180.00   0.0  0
 G9B  CONST_84  C18   C17  N16  C13   180.00   0.0  0
 G9B  CONST_85  O19   C17  N16  C13     0.00   0.0  0
 G9B  Var_01    N38   C36  C34  C33    56.85  30.0  1
 G9B  Var_02    N38   C37  C35  C33   -57.41  30.0  1
 G9B  Var_03    C37   N38  C36  C34   -59.54  30.0  1
 G9B  Var_04    C36   N38  C37  C35    59.87  30.0  1
 G9B  Var_05    H39   C39  N38  C36    62.87  30.0  3
 G9B  Var_06    C20   C18  C17  N16  -162.68  30.0  3
 G9B  Var_07    H20   C20  C18  C17  -179.15  30.0  3

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
 G9B  chir_01  C33  N31  C34  C35  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
 G9B  plan-1  C24   0.020
 G9B  plan-1  C28   0.020
 G9B  plan-1  C29   0.020
 G9B  plan-1  C30   0.020
 G9B  plan-1  N31   0.020
 G9B  plan-1  N32   0.020
 G9B  plan-1  C33   0.020
 G9B  plan-1  H29   0.020
 G9B  plan-1  H30   0.020
 G9B  plan-2  N7    0.020
 G9B  plan-2  C10   0.020
 G9B  plan-2  C11   0.020
 G9B  plan-2  C12   0.020
 G9B  plan-2  C13   0.020
 G9B  plan-2  C14   0.020
 G9B  plan-2  C15   0.020
 G9B  plan-2  N16   0.020
 G9B  plan-2  H11   0.020
 G9B  plan-2  H12   0.020
 G9B  plan-2  H14   0.020
 G9B  plan-2  H15   0.020
 G9B  plan-3  C8    0.020
 G9B  plan-3  C21   0.020
 G9B  plan-3  N22   0.020
 G9B  plan-3  C23   0.020
 G9B  plan-3  C24   0.020
 G9B  plan-3  N25   0.020
 G9B  plan-3  C26   0.020
 G9B  plan-3  N27   0.020
 G9B  plan-3  C28   0.020
 G9B  plan-3  H26   0.020
 G9B  plan-4  C1    0.020
 G9B  plan-4  C2    0.020
 G9B  plan-4  C3    0.020
 G9B  plan-4  C4    0.020
 G9B  plan-4  C5    0.020
 G9B  plan-4  C6    0.020
 G9B  plan-4  N7    0.020
 G9B  plan-4  C8    0.020
 G9B  plan-4  N9    0.020
 G9B  plan-4  C10   0.020
 G9B  plan-4  C21   0.020
 G9B  plan-4  H3    0.020
 G9B  plan-4  H4    0.020
 G9B  plan-4  H5    0.020
 G9B  plan-4  H6    0.020
 G9B  plan-5  C23   0.020
 G9B  plan-5  N27   0.020
 G9B  plan-5  HN27  0.020
 G9B  plan-5  HN2A  0.020
 G9B  plan-6  C13   0.020
 G9B  plan-6  N16   0.020
 G9B  plan-6  C17   0.020
 G9B  plan-6  C18   0.020
 G9B  plan-6  O19   0.020
 G9B  plan-6  HN16  0.020

