# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 16:03:45 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: 5-tert-butyl-2-(4-methylphenyl)-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]-1H-pyrazol-2-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[n+]2[nH]c(cc2NC(=O)Nc3ccc(c4ccc(CN5CCOCC5)nc4)c6ccccc36)C(C)(C)C
#
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
 G2G  G2G  5-tert-butyl-2-(4-methylphenyl)-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]-1H-pyrazol-2-ium  ligand  82  43  .  2021-08-10  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_G2G
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
 G2G  C3    C  CR16  0  -0.178   4.8799   0.3268  -1.4911
 G2G  C2    C  CR5   0   0.733  -4.5984   1.2292  -0.2450
 G2G  N1    N  NH1   0  -0.794  -3.5917   0.3502  -0.0027
 G2G  C7    C  CR16  0  -0.327   6.2660   0.3215  -1.5191
 G2G  C8    C  CR16  0  -0.276   0.7198   0.6805   0.0818
 G2G  C10   C  CR15  0  -0.581  -4.6210   2.5360  -0.7339
 G2G  C25   C  CR6   0   0.298  -0.0527  -0.4235  -0.1604
 G2G  C26   C  CR16  0  -0.301  -0.2244  -2.7697  -0.9501
 G2G  C27   C  CR16  0  -0.251   0.3711  -3.9177  -1.3954
 G2G  C9    C  CH2   0  -0.304  10.3931  -0.3737   0.7721
 G2G  C12   C  CR5   0   0.590  -5.9469   2.9375  -0.7036
 G2G  C13   C  CR6   0   0.173  -6.3486  -0.3446   0.5824
 G2G  C14   C  CT    0  -0.209  -6.5739   4.2521  -1.0738
 G2G  C15   C  CH3   0  -0.636  -7.6384   4.0304  -2.1553
 G2G  C16   C  CH3   0  -0.632  -7.2170   4.8594   0.1807
 G2G  C17   C  CH3   0  -0.658  -5.4980   5.1983  -1.6035
 G2G  C18   C  CR16  0  -0.220  -6.4376  -1.4592  -0.2395
 G2G  C19   C  CR16  0  -0.206  -6.7065  -0.4070   1.9214
 G2G  C20   C  CR16  0  -0.300  -7.1684  -1.6069   2.4360
 G2G  C21   C  CR16  0  -0.297  -6.8883  -2.6536   0.2967
 G2G  N7    N  NR5   1  -0.393  -5.8602   0.8754   0.0432
 G2G  N8    N  NR15  0  -0.474  -6.6643   1.9204  -0.2298
 G2G  C24   C  C     0   0.755  -2.2709   0.5688  -0.3711
 G2G  O1    O  O     0  -0.468  -1.9318   1.5335  -1.0201
 G2G  N4    N  NH1   0  -0.797  -1.4403  -0.4074   0.0708
 G2G  C4    C  CR66  0   0.076   0.5461  -1.6279  -0.6254
 G2G  C5    C  CR66  0   0.092   1.9597  -1.6817  -0.7832
 G2G  C6    C  CR6   0   0.048   2.7409  -0.5233  -0.5048
 G2G  C28   C  CR16  0  -0.248   1.7684  -3.9756  -1.5489
 G2G  C29   C  CR16  0  -0.346   2.5387  -2.8838  -1.2567
 G2G  C30   C  CR16  0  -0.321   2.1095   0.6282  -0.1073
 G2G  C37   C  CR16  0  -0.105   5.0034  -1.3508   0.1824
 G2G  C1    C  CR6   0  -0.064   4.2137  -0.5277  -0.6221
 G2G  C36   C  CR6   0   0.229   6.9580  -0.5337  -0.6723
 G2G  N2    N  N     0  -0.402   6.3251  -1.3561   0.1633
 G2G  C23   C  CH2   0  -0.333   8.4622  -0.5635  -0.6402
 G2G  N3    N  NT    0  -0.420   8.9742  -0.1001   0.6336
 G2G  C31   C  CH2   0  -0.305   8.7182   1.3128   0.8481
 G2G  C32   C  CH2   0  -0.186   9.2462   1.7354   2.2049
 G2G  C33   C  CH2   0  -0.190  10.8783   0.0854   2.1335
 G2G  O2    O  O2    0  -0.485  10.6225   1.4576   2.3389
 G2G  C34   C  CR6   0   0.118  -7.2644  -2.7452   1.6363
 G2G  H3    H  HCR6  0   0.268   4.3218   0.9890  -2.1416
 G2G  HN1   H  HNH1  0   0.435  -3.8317  -0.4973   0.4947
 G2G  H7    H  HCR6  0   0.270   6.8038   0.9801  -2.1889
 G2G  H8    H  HCR6  0   0.274   0.2759   1.5934   0.4515
 G2G  H10   H  HCR5  0   0.316  -3.7800   3.1209  -1.0529
 G2G  H26   H  HCR6  0   0.248  -1.3021  -2.7353  -0.8649
 G2G  H27   H  HCR6  0   0.264  -0.2348  -4.7785  -1.6452
 G2G  H91   H  HCH2  0   0.244  10.5645  -1.4490   0.6779
 G2G  H92   H  HCH2  0   0.198  10.9867   0.1206  -0.0165
 G2G  H151  H  HCH3  0   0.234  -8.4680   3.4150  -1.8028
 G2G  H152  H  HCH3  0   0.250  -8.0541   4.9930  -2.4551
 G2G  H153  H  HCH3  0   0.247  -7.2156   3.5550  -3.0410
 G2G  H161  H  HCH3  0   0.245  -6.4871   4.9812   0.9816
 G2G  H162  H  HCH3  0   0.249  -7.6251   5.8417  -0.0588
 G2G  H163  H  HCH3  0   0.235  -8.0371   4.2473   0.5586
 G2G  H171  H  HCH3  0   0.244  -5.0285   4.8142  -2.5104
 G2G  H172  H  HCH3  0   0.253  -5.9528   6.1585  -1.8475
 G2G  H173  H  HCH3  0   0.243  -4.7185   5.3803  -0.8629
 G2G  H18   H  HCR6  0   0.291  -6.1579  -1.3936  -1.2829
 G2G  H19   H  HCR6  0   0.289  -6.6204   0.4662   2.5548
 G2G  H20   H  HCR6  0   0.269  -7.4467  -1.6604   3.4808
 G2G  H21   H  HCR6  0   0.269  -6.9495  -3.5268  -0.3403
 G2G  H221  H  HCH3  0   0.260  -8.8611  -4.1116   2.0374
 G2G  H222  H  HCH3  0   0.253  -7.3211  -4.8944   1.7170
 G2G  H223  H  HCH3  0   0.252  -7.6083  -4.1025   3.2699
 G2G  HN8   H  HNR5  0   0.450  -7.6623   1.8272  -0.1038
 G2G  HN4   H  HNH1  0   0.422  -1.8266  -1.1823   0.5896
 G2G  H28   H  HCR6  0   0.264   2.2326  -4.8822  -1.9133
 G2G  H29   H  HCR6  0   0.262   3.6083  -2.9375  -1.4066
 G2G  H30   H  HCR6  0   0.262   2.6957   1.5117   0.1111
 G2G  H37   H  HCR6  0   0.263   4.5290  -2.0307   0.8841
 G2G  H231  H  HCH2  0   0.257   8.7933  -1.5956  -0.7851
 G2G  H232  H  HCH2  0   0.216   8.8626   0.0189  -1.4859
 G2G  H311  H  HCH2  0   0.198   9.1787   1.9334   0.0592
 G2G  H312  H  HCH2  0   0.246   7.6433   1.5054   0.8211
 G2G  H321  H  HCH2  0   0.237   9.1145   2.8101   2.3390
 G2G  H322  H  HCH2  0   0.200   8.6728   1.2241   2.9914
 G2G  H331  H  HCH2  0   0.200  10.3922  -0.5169   2.9144
 G2G  H332  H  HCH2  0   0.237  11.9559  -0.0630   2.2171
 G2G  C22   C  CH3   0  -0.721  -7.7839  -4.0336   2.1974

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
 G2G  C3   C1    aromatic  1.389  0.020  1.389
 G2G  C3   C7    aromatic  1.386  0.020  1.386
 G2G  C3   H3    single    0.930  0.020  1.080
 G2G  C2   N7    aromatic  1.342  0.020  1.342
 G2G  C2   C10   aromatic  1.395  0.020  1.395
 G2G  C2   N1    single    1.358  0.020  1.358
 G2G  N1   C24   single    1.389  0.020  1.389
 G2G  N1   HN1   single    0.860  0.020  1.020
 G2G  C7   C36   aromatic  1.388  0.020  1.388
 G2G  C7   H7    single    0.930  0.020  1.080
 G2G  C8   C25   aromatic  1.369  0.020  1.369
 G2G  C8   C30   aromatic  1.403  0.020  1.403
 G2G  C8   H8    single    0.930  0.020  1.080
 G2G  C10  C12   aromatic  1.386  0.020  1.386
 G2G  C10  H10   single    0.930  0.020  1.080
 G2G  C25  N4    single    1.407  0.020  1.407
 G2G  C25  C4    aromatic  1.423  0.020  1.423
 G2G  C26  C27   aromatic  1.368  0.020  1.368
 G2G  C26  C4    aromatic  1.415  0.020  1.415
 G2G  C26  H26   single    0.930  0.020  1.080
 G2G  C27  C28   aromatic  1.407  0.020  1.407
 G2G  C27  H27   single    0.930  0.020  1.080
 G2G  C9   N3    single    1.452  0.020  1.452
 G2G  C9   C33   single    1.516  0.020  1.516
 G2G  C9   H91   single    0.970  0.020  1.090
 G2G  C9   H92   single    0.970  0.020  1.090
 G2G  C12  C14   single    1.503  0.020  1.503
 G2G  C12  N8    aromatic  1.332  0.020  1.332
 G2G  C13  C19   aromatic  1.387  0.020  1.387
 G2G  C13  N7    single    1.421  0.020  1.421
 G2G  C13  C18   aromatic  1.388  0.020  1.388
 G2G  C14  C17   single    1.528  0.020  1.528
 G2G  C14  C16   single    1.535  0.020  1.535
 G2G  C14  C15   single    1.534  0.020  1.534
 G2G  C15  H151  single    0.970  0.020  1.090
 G2G  C15  H152  single    0.970  0.020  1.090
 G2G  C15  H153  single    0.970  0.020  1.090
 G2G  C16  H161  single    0.970  0.020  1.090
 G2G  C16  H162  single    0.970  0.020  1.090
 G2G  C16  H163  single    0.970  0.020  1.090
 G2G  C17  H171  single    0.970  0.020  1.090
 G2G  C17  H172  single    0.970  0.020  1.090
 G2G  C17  H173  single    0.970  0.020  1.090
 G2G  C18  C21   aromatic  1.385  0.020  1.385
 G2G  C18  H18   single    0.930  0.020  1.080
 G2G  C19  C20   aromatic  1.385  0.020  1.385
 G2G  C19  H19   single    0.930  0.020  1.080
 G2G  C20  C34   aromatic  1.394  0.020  1.394
 G2G  C20  H20   single    0.930  0.020  1.080
 G2G  C21  C34   aromatic  1.394  0.020  1.394
 G2G  C21  H21   single    0.930  0.020  1.080
 G2G  C22  C34   single    1.498  0.020  1.498
 G2G  C22  H221  single    0.970  0.020  1.090
 G2G  C22  H222  single    0.970  0.020  1.090
 G2G  C22  H223  single    0.970  0.020  1.090
 G2G  N7   N8    aromatic  1.347  0.020  1.347
 G2G  N8   HN8   single    0.860  0.020  1.020
 G2G  C24  O1    double    1.211  0.020  1.211
 G2G  C24  N4    single    1.356  0.020  1.356
 G2G  N4   HN4   single    0.860  0.020  1.020
 G2G  C4   C5    aromatic  1.423  0.020  1.423
 G2G  C5   C29   aromatic  1.416  0.020  1.416
 G2G  C5   C6    aromatic  1.425  0.020  1.425
 G2G  C6   C30   aromatic  1.372  0.020  1.372
 G2G  C6   C1    single    1.477  0.020  1.477
 G2G  C28  C29   aromatic  1.368  0.020  1.368
 G2G  C28  H28   single    0.930  0.020  1.080
 G2G  C29  H29   single    0.930  0.020  1.080
 G2G  C30  H30   single    0.930  0.020  1.080
 G2G  C37  C1    aromatic  1.396  0.020  1.396
 G2G  C37  N2    aromatic  1.322  0.020  1.322
 G2G  C37  H37   single    0.930  0.020  1.080
 G2G  C36  N2    aromatic  1.332  0.020  1.332
 G2G  C36  C23   single    1.505  0.020  1.505
 G2G  C23  N3    single    1.449  0.020  1.449
 G2G  C23  H231  single    0.970  0.020  1.090
 G2G  C23  H232  single    0.970  0.020  1.090
 G2G  N3   C31   single    1.452  0.020  1.452
 G2G  C31  C32   single    1.516  0.020  1.516
 G2G  C31  H311  single    0.970  0.020  1.090
 G2G  C31  H312  single    0.970  0.020  1.090
 G2G  C32  O2    single    1.410  0.020  1.410
 G2G  C32  H321  single    0.970  0.020  1.090
 G2G  C32  H322  single    0.970  0.020  1.090
 G2G  C33  O2    single    1.411  0.020  1.411
 G2G  C33  H331  single    0.970  0.020  1.090
 G2G  C33  H332  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
 G2G  H3    C3   C1    120.31  3.000
 G2G  H3    C3   C7    120.36  3.000
 G2G  C1    C3   C7    119.33  3.000
 G2G  N7    C2   C10   107.88  3.000
 G2G  C10   C2   N1    132.88  3.000
 G2G  N7    C2   N1    119.21  3.000
 G2G  HN1   N1   C24   119.21  3.000
 G2G  HN1   N1   C2    117.01  3.000
 G2G  C24   N1   C2    123.77  3.000
 G2G  H7    C7   C36   120.30  3.000
 G2G  H7    C7   C3    120.46  3.000
 G2G  C36   C7   C3    119.24  3.000
 G2G  H8    C8   C30   118.98  3.000
 G2G  H8    C8   C25   120.67  3.000
 G2G  C30   C8   C25   120.32  3.000
 G2G  H10   C10  C12   126.77  3.000
 G2G  H10   C10  C2    127.01  3.000
 G2G  C12   C10  C2    106.21  3.000
 G2G  C4    C25  N4    118.58  3.000
 G2G  C4    C25  C8    120.19  3.000
 G2G  N4    C25  C8    121.22  3.000
 G2G  H26   C26  C4    119.92  3.000
 G2G  H26   C26  C27   119.09  3.000
 G2G  C4    C26  C27   120.99  3.000
 G2G  H27   C27  C28   119.89  3.000
 G2G  H27   C27  C26   119.94  3.000
 G2G  C28   C27  C26   120.16  3.000
 G2G  H92   C9   H91   107.13  3.000
 G2G  H92   C9   C33   109.50  3.000
 G2G  H91   C9   C33   108.97  3.000
 G2G  H92   C9   N3    111.90  3.000
 G2G  H91   C9   N3    109.29  3.000
 G2G  C33   C9   N3    109.96  3.000
 G2G  N8    C12  C14   122.07  3.000
 G2G  N8    C12  C10   107.58  3.000
 G2G  C14   C12  C10   130.34  3.000
 G2G  N7    C13  C19   119.58  3.000
 G2G  N7    C13  C18   119.15  3.000
 G2G  C19   C13  C18   121.27  3.000
 G2G  C17   C14  C16   109.47  3.000
 G2G  C16   C14  C15   110.04  3.000
 G2G  C17   C14  C15   109.50  3.000
 G2G  C15   C14  C12   109.69  3.000
 G2G  C16   C14  C12   108.64  3.000
 G2G  C17   C14  C12   109.48  3.000
 G2G  H153  C15  H152  108.02  3.000
 G2G  H153  C15  H151  108.13  3.000
 G2G  H152  C15  H151  107.26  3.000
 G2G  H153  C15  C14   111.51  3.000
 G2G  H152  C15  C14   109.32  3.000
 G2G  H151  C15  C14   112.42  3.000
 G2G  H163  C16  H162  107.47  3.000
 G2G  H163  C16  H161  108.15  3.000
 G2G  H162  C16  H161  108.14  3.000
 G2G  H163  C16  C14   112.09  3.000
 G2G  H162  C16  C14   109.49  3.000
 G2G  H161  C16  C14   111.35  3.000
 G2G  H173  C17  H172  107.65  3.000
 G2G  H173  C17  H171  108.40  3.000
 G2G  H172  C17  H171  107.67  3.000
 G2G  H173  C17  C14   111.80  3.000
 G2G  H172  C17  C14   109.23  3.000
 G2G  H171  C17  C14   111.92  3.000
 G2G  H18   C18  C21   120.65  3.000
 G2G  H18   C18  C13   120.38  3.000
 G2G  C21   C18  C13   118.97  3.000
 G2G  H19   C19  C20   120.54  3.000
 G2G  H19   C19  C13   120.54  3.000
 G2G  C20   C19  C13   118.92  3.000
 G2G  H20   C20  C34   119.69  3.000
 G2G  H20   C20  C19   119.16  3.000
 G2G  C34   C20  C19   121.14  3.000
 G2G  H21   C21  C34   119.81  3.000
 G2G  H21   C21  C18   119.10  3.000
 G2G  C34   C21  C18   121.10  3.000
 G2G  N8    N7   C13   122.56  3.000
 G2G  N8    N7   C2    108.27  3.000
 G2G  C13   N7   C2    129.15  3.000
 G2G  HN8   N8   N7    119.54  3.000
 G2G  HN8   N8   C12   130.32  3.000
 G2G  N7    N8   C12   110.07  3.000
 G2G  N4    C24  O1    125.21  3.000
 G2G  N4    C24  N1    112.52  3.000
 G2G  O1    C24  N1    122.27  3.000
 G2G  HN4   N4   C24   119.06  3.000
 G2G  HN4   N4   C25   116.95  3.000
 G2G  C24   N4   C25   123.99  3.000
 G2G  C5    C4   C26   119.00  3.000
 G2G  C5    C4   C25   119.08  3.000
 G2G  C26   C4   C25   121.92  3.000
 G2G  C29   C5   C6    122.10  3.000
 G2G  C6    C5   C4    119.48  3.000
 G2G  C29   C5   C4    118.38  3.000
 G2G  C1    C6   C30   118.96  3.000
 G2G  C1    C6   C5    121.92  3.000
 G2G  C30   C6   C5    119.12  3.000
 G2G  H28   C28  C29   119.95  3.000
 G2G  H28   C28  C27   119.83  3.000
 G2G  C29   C28  C27   120.21  3.000
 G2G  H29   C29  C28   119.20  3.000
 G2G  H29   C29  C5    119.54  3.000
 G2G  C28   C29  C5    121.25  3.000
 G2G  H30   C30  C6    119.62  3.000
 G2G  H30   C30  C8    118.59  3.000
 G2G  C6    C30  C8    121.73  3.000
 G2G  H37   C37  N2    116.33  3.000
 G2G  H37   C37  C1    119.63  3.000
 G2G  N2    C37  C1    124.04  3.000
 G2G  C37   C1   C6    121.33  3.000
 G2G  C37   C1   C3    116.87  3.000
 G2G  C6    C1   C3    121.73  3.000
 G2G  C23   C36  N2    116.69  3.000
 G2G  C23   C36  C7    121.57  3.000
 G2G  N2    C36  C7    121.73  3.000
 G2G  C36   N2   C37   118.79  3.000
 G2G  H232  C23  H231  106.68  3.000
 G2G  H232  C23  N3    112.16  3.000
 G2G  H231  C23  N3    108.14  3.000
 G2G  H232  C23  C36   109.65  3.000
 G2G  H231  C23  C36   108.57  3.000
 G2G  N3    C23  C36   111.45  3.000
 G2G  C31   N3   C23   112.26  3.000
 G2G  C31   N3   C9    109.98  3.000
 G2G  C23   N3   C9    111.66  3.000
 G2G  H312  C31  H311  107.07  3.000
 G2G  H312  C31  C32   108.40  3.000
 G2G  H311  C31  C32   109.72  3.000
 G2G  H312  C31  N3    109.97  3.000
 G2G  H311  C31  N3    111.58  3.000
 G2G  C32   C31  N3    110.01  3.000
 G2G  H322  C32  H321  107.89  3.000
 G2G  H322  C32  O2    110.45  3.000
 G2G  H321  C32  O2    107.47  3.000
 G2G  H322  C32  C31   109.20  3.000
 G2G  H321  C32  C31   110.03  3.000
 G2G  O2    C32  C31   111.71  3.000
 G2G  H332  C33  H331  107.92  3.000
 G2G  H332  C33  O2    107.47  3.000
 G2G  H331  C33  O2    110.44  3.000
 G2G  H332  C33  C9    110.10  3.000
 G2G  H331  C33  C9    109.29  3.000
 G2G  O2    C33  C9    111.54  3.000
 G2G  C33   O2   C32   110.77  3.000
 G2G  C22   C34  C21   120.65  3.000
 G2G  C22   C34  C20   120.74  3.000
 G2G  C21   C34  C20   118.60  3.000
 G2G  H223  C22  H222  108.41  3.000
 G2G  H223  C22  H221  107.39  3.000
 G2G  H222  C22  H221  107.35  3.000
 G2G  H223  C22  C34   111.55  3.000
 G2G  H222  C22  C34   111.55  3.000
 G2G  H221  C22  C34   110.40  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
 G2G  CONST_03  N2    C37  C1   C3     0.00   0.0  0
 G2G  CONST_04  N2    C36  C7   C3     0.00   0.0  0
 G2G  CONST_07  C12   N8   N7   C2     0.00   0.0  0
 G2G  CONST_08  N8    C12  C10  C2     0.00   0.0  0
 G2G  CONST_09  C6    C1   C3   C7   180.00   0.0  0
 G2G  CONST_10  C37   C1   C3   C7     0.00   0.0  0
 G2G  CONST_11  C37   N2   C36  C7     0.00   0.0  0
 G2G  CONST_12  C26   C4   C25  C8   180.00   0.0  0
 G2G  CONST_13  C5    C4   C25  C8     0.00   0.0  0
 G2G  CONST_14  C5    C6   C30  C8     0.00   0.0  0
 G2G  CONST_15  C1    C6   C30  C8   180.00   0.0  0
 G2G  CONST_16  C13   N7   C2   C10  180.00   0.0  0
 G2G  CONST_17  N8    N7   C2   C10    0.00   0.0  0
 G2G  CONST_18  N7    N8   C12  C10    0.00   0.0  0
 G2G  CONST_19  C6    C30  C8   C25    0.00   0.0  0
 G2G  CONST_20  C27   C26  C4   C25  180.00   0.0  0
 G2G  CONST_21  C29   C5   C4   C25  180.00   0.0  0
 G2G  CONST_22  C6    C5   C4   C25    0.00   0.0  0
 G2G  CONST_23  C29   C28  C27  C26    0.00   0.0  0
 G2G  CONST_24  C29   C5   C4   C26    0.00   0.0  0
 G2G  CONST_25  C6    C5   C4   C26  180.00   0.0  0
 G2G  CONST_26  C5    C4   C26  C27    0.00   0.0  0
 G2G  CONST_27  C5    C29  C28  C27    0.00   0.0  0
 G2G  CONST_28  N7    C2   C10  C12    0.00   0.0  0
 G2G  CONST_29  C13   N7   N8   C12  180.00   0.0  0
 G2G  CONST_30  C34   C20  C19  C13    0.00   0.0  0
 G2G  CONST_31  C34   C21  C18  C13    0.00   0.0  0
 G2G  CONST_32  C20   C19  C13  C18    0.00   0.0  0
 G2G  CONST_34  C20   C34  C21  C18    0.00   0.0  0
 G2G  CONST_36  C21   C18  C13  C19    0.00   0.0  0
 G2G  CONST_37  C21   C34  C20  C19    0.00   0.0  0
 G2G  CONST_38  N7    C13  C19  C20  180.00   0.0  0
 G2G  CONST_39  N7    C13  C18  C21  180.00   0.0  0
 G2G  CONST_40  C30   C8   C25  C4     0.00   0.0  0
 G2G  CONST_41  C28   C27  C26  C4     0.00   0.0  0
 G2G  CONST_42  C28   C29  C5   C4     0.00   0.0  0
 G2G  CONST_43  C30   C6   C5   C4     0.00   0.0  0
 G2G  CONST_44  C1    C6   C5   C4   180.00   0.0  0
 G2G  CONST_46  C28   C29  C5   C6   180.00   0.0  0
 G2G  CONST_47  N2    C37  C1   C6   180.00   0.0  0
 G2G  CONST_48  C30   C6   C5   C29  180.00   0.0  0
 G2G  CONST_49  C1    C6   C5   C29    0.00   0.0  0
 G2G  CONST_51  C36   C7   C3   C1     0.00   0.0  0
 G2G  CONST_52  C36   N2   C37  C1     0.00   0.0  0
 G2G  CONST_53  C23   C36  C7   C3   180.00   0.0  0
 G2G  CONST_54  C14   C12  C10  C2   180.00   0.0  0
 G2G  CONST_55  C13   N7   C2   N1     0.00   0.0  0
 G2G  CONST_56  N8    N7   C2   N1   180.00   0.0  0
 G2G  CONST_57  C12   C10  C2   N1   180.00   0.0  0
 G2G  CONST_58  N4    C25  C4   C26    0.00   0.0  0
 G2G  CONST_59  N7    N8   C12  C14  180.00   0.0  0
 G2G  CONST_60  C22   C34  C21  C18  180.00   0.0  0
 G2G  CONST_61  C22   C34  C20  C19  180.00   0.0  0
 G2G  CONST_62  C30   C8   C25  N4   180.00   0.0  0
 G2G  CONST_63  C5    C4   C25  N4   180.00   0.0  0
 G2G  CONST_64  C23   C36  N2   C37  180.00   0.0  0
 G2G  CONST_65  H37   C37  C1   C3   180.00   0.0  0
 G2G  CONST_66  HN8   N8   N7   C2   180.00   0.0  0
 G2G  CONST_67  H30   C30  C8   C25  180.00   0.0  0
 G2G  CONST_68  H26   C26  C4   C25    0.00   0.0  0
 G2G  CONST_69  H28   C28  C27  C26  180.00   0.0  0
 G2G  CONST_70  H29   C29  C28  C27  180.00   0.0  0
 G2G  CONST_71  H20   C20  C19  C13  180.00   0.0  0
 G2G  CONST_72  H21   C21  C18  C13  180.00   0.0  0
 G2G  CONST_73  H19   C19  C13  C18  180.00   0.0  0
 G2G  CONST_74  H18   C18  C13  C19  180.00   0.0  0
 G2G  CONST_75  H10   C10  C2   N7   180.00   0.0  0
 G2G  CONST_76  H8    C8   C25  C4   180.00   0.0  0
 G2G  CONST_77  H27   C27  C26  C4   180.00   0.0  0
 G2G  CONST_78  H3    C3   C1   C6     0.00   0.0  0
 G2G  CONST_79  H7    C7   C3   C1   180.00   0.0  0
 G2G  CONST_81  C24   N1   C2   C10    0.00   0.0  0
 G2G  CONST_82  C24   N1   C2   N7   180.00   0.0  0
 G2G  CONST_85  HN1   N1   C2   C10  180.00   0.0  0
 G2G  CONST_86  O1    C24  N1   C2     0.00   0.0  0
 G2G  CONST_87  O1    C24  N4   C25    0.00   0.0  0
 G2G  CONST_88  N4    C24  N1   C2   180.00   0.0  0
 G2G  CONST_89  C25   N4   C24  N1   180.00   0.0  0
 G2G  Var_01    C32   C31  N3   C9   -56.29  30.0  1
 G2G  Var_02    O2    C33  C9   N3   -57.33  30.0  1
 G2G  Var_03    O2    C32  C31  N3    56.94  30.0  1
 G2G  Var_04    C33   C9   N3   C31   56.51  30.0  1
 G2G  Var_05    N3    C23  C36  C7   114.12  30.0  2
 G2G  Var_06    C36   C23  N3   C9   168.55  30.0  2
 G2G  Var_07    C17   C14  C12  C10    2.62  30.0  2
 G2G  Var_08    H221  C22  C34  C20   92.28  30.0  2
 G2G  Var_09    H171  C17  C14  C12   62.26  30.0  3
 G2G  Var_10    H161  C16  C14  C12   57.14  30.0  3
 G2G  Var_11    H151  C15  C14  C12   63.80  30.0  3

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
 G2G  plan-1  C2   0.020
 G2G  plan-1  N1   0.020
 G2G  plan-1  C10  0.020
 G2G  plan-1  C12  0.020
 G2G  plan-1  C13  0.020
 G2G  plan-1  C14  0.020
 G2G  plan-1  N7   0.020
 G2G  plan-1  N8   0.020
 G2G  plan-1  H10  0.020
 G2G  plan-1  HN8  0.020
 G2G  plan-2  C3   0.020
 G2G  plan-2  C7   0.020
 G2G  plan-2  C6   0.020
 G2G  plan-2  C37  0.020
 G2G  plan-2  C1   0.020
 G2G  plan-2  C36  0.020
 G2G  plan-2  N2   0.020
 G2G  plan-2  C23  0.020
 G2G  plan-2  H3   0.020
 G2G  plan-2  H7   0.020
 G2G  plan-2  H37  0.020
 G2G  plan-3  C13  0.020
 G2G  plan-3  C18  0.020
 G2G  plan-3  C19  0.020
 G2G  plan-3  C20  0.020
 G2G  plan-3  C21  0.020
 G2G  plan-3  N7   0.020
 G2G  plan-3  C34  0.020
 G2G  plan-3  H18  0.020
 G2G  plan-3  H19  0.020
 G2G  plan-3  H20  0.020
 G2G  plan-3  H21  0.020
 G2G  plan-3  C22  0.020
 G2G  plan-4  C8   0.020
 G2G  plan-4  C25  0.020
 G2G  plan-4  C26  0.020
 G2G  plan-4  C27  0.020
 G2G  plan-4  N4   0.020
 G2G  plan-4  C4   0.020
 G2G  plan-4  C5   0.020
 G2G  plan-4  C6   0.020
 G2G  plan-4  C28  0.020
 G2G  plan-4  C29  0.020
 G2G  plan-4  C30  0.020
 G2G  plan-4  C1   0.020
 G2G  plan-4  H8   0.020
 G2G  plan-4  H26  0.020
 G2G  plan-4  H27  0.020
 G2G  plan-4  H28  0.020
 G2G  plan-4  H29  0.020
 G2G  plan-4  H30  0.020
 G2G  plan-5  C2   0.020
 G2G  plan-5  N1   0.020
 G2G  plan-5  C25  0.020
 G2G  plan-5  C24  0.020
 G2G  plan-5  O1   0.020
 G2G  plan-5  N4   0.020
 G2G  plan-5  HN1  0.020
 G2G  plan-5  HN4  0.020

