# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:26:18 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(N)cc2OCC/C=C/CCCOc3cc(Cn4cccn4)ccc3Cn5cc(cn5)C(=O)NCc12
#
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
 GBT  GBT  (8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one  ligand  72  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 OK
;

data_comp_GBT
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
 GBT  C01   C  CH3   0  -0.744   3.3785   2.3075  -1.1779
 GBT  C02   C  CR6   0   0.217   3.9968   0.9460  -1.3133
 GBT  N03   N  N     0  -0.495   4.8328   0.8025  -2.3413
 GBT  C04   C  CR6   0   0.447   5.4270  -0.3728  -2.5289
 GBT  N05   N  NH2   0  -0.838   6.2389  -0.4837  -3.6171
 GBT  C06   C  CR16  0  -0.515   5.2035  -1.4725  -1.6917
 GBT  C07   C  CR6   0   0.481   4.3277  -1.3155  -0.6319
 GBT  O08   O  O2    0  -0.463   4.0280  -2.3026   0.2189
 GBT  C09   C  CH2   0  -0.202   4.2284  -3.6567  -0.1712
 GBT  C10   C  CH2   0  -0.511   3.2517  -4.5173   0.6085
 GBT  C11   C  C1    0  -0.195   1.8417  -4.0551   0.4062
 GBT  C12   C  C1    0  -0.213   0.9198  -3.9437   1.3565
 GBT  C13   C  CH2   0  -0.481  -0.4663  -3.4242   1.1237
 GBT  C14   C  CH2   0  -0.471  -0.9332  -2.4865   2.2403
 GBT  C15   C  CH2   0  -0.188  -2.0735  -1.5840   1.8234
 GBT  O16   O  O2    0  -0.499  -1.5400  -0.5744   0.9634
 GBT  C17   C  CR6   0   0.367  -2.4461   0.2368   0.3548
 GBT  C18   C  CR16  0  -0.358  -3.0440  -0.1668  -0.8320
 GBT  C19   C  CR6   0   0.139  -3.9223   0.6750  -1.5010
 GBT  C20   C  CH2   0  -0.410  -4.5926   0.2191  -2.7701
 GBT  N21   N  NR5   0  -0.253  -5.9256  -0.2853  -2.5128
 GBT  C22   C  CR15  0   0.047  -7.0932   0.3530  -2.7164
 GBT  C23   C  CR15  0  -0.516  -8.0834  -0.4685  -2.2292
 GBT  C24   C  CR15  0  -0.049  -7.3895  -1.5880  -1.7422
 GBT  N25   N  N     0  -0.281  -6.0862  -1.4614  -1.9160
 GBT  C26   C  CR16  0  -0.292  -4.1991   1.9284  -0.9662
 GBT  C27   C  CR16  0  -0.292  -3.6100   2.3231   0.2247
 GBT  C28   C  CR6   0   0.032  -2.7368   1.4838   0.9082
 GBT  C29   C  CH2   0  -0.405  -2.1220   1.9186   2.2119
 GBT  N30   N  NR5   0  -0.267  -0.7465   2.3597   2.0799
 GBT  C31   C  CR15  0   0.108   0.3627   1.6255   2.2357
 GBT  C32   C  CR5   0  -0.351   1.4322   2.4698   2.0201
 GBT  C33   C  CR15  0  -0.032   0.8334   3.7125   1.7363
 GBT  N34   N  N     0  -0.275  -0.4793   3.6261   1.7587
 GBT  C35   C  C     0   0.463   2.8728   2.2083   2.1824
 GBT  O36   O  O     0  -0.490   3.5935   3.0376   2.7284
 GBT  N37   N  NH1   0  -0.610   3.3508   1.0275   1.7403
 GBT  C38   C  CH2   0  -0.397   2.7640   0.1388   0.7452
 GBT  C39   C  CR6   0  -0.113   3.7015  -0.0739  -0.4129
 GBT  H011  H  HCH3  0   0.241   2.3354   2.2654  -0.8649
 GBT  H013  H  HCH3  0   0.255   3.9116   2.9104  -0.4397
 GBT  H012  H  HCH3  0   0.257   3.4274   2.8351  -2.1282
 GBT  H051  H  HNH2  0   0.382   6.5585   0.3767  -4.0298
 GBT  H052  H  HNH2  0   0.390   6.9079  -1.2343  -3.6385
 GBT  H061  H  HCR6  0   0.282   5.7137  -2.4076  -1.8801
 GBT  H092  H  HCH2  0   0.231   4.0365  -3.7692  -1.2431
 GBT  H091  H  HCH2  0   0.246   5.2617  -3.9608   0.0186
 GBT  H101  H  HCH2  0   0.251   3.3812  -5.5417   0.2438
 GBT  H102  H  HCH2  0   0.247   3.5055  -4.5324   1.6711
 GBT  H111  H  H     0   0.227   1.5744  -3.7769  -0.6121
 GBT  H121  H  H     0   0.231   1.1742  -4.2206   2.3782
 GBT  H131  H  HCH2  0   0.235  -0.4935  -2.9095   0.1601
 GBT  H132  H  HCH2  0   0.237  -1.1806  -4.2511   1.0513
 GBT  H142  H  HCH2  0   0.243  -1.2592  -3.0726   3.1024
 GBT  H141  H  HCH2  0   0.238  -0.1035  -1.8668   2.5945
 GBT  H151  H  HCH2  0   0.228  -2.8511  -2.1544   1.3019
 GBT  H152  H  HCH2  0   0.233  -2.5388  -1.1184   2.6990
 GBT  H181  H  HCR6  0   0.262  -2.8055  -1.1422  -1.2408
 GBT  H202  H  HCH2  0   0.287  -4.6849   1.0409  -3.4792
 GBT  H201  H  HCH2  0   0.287  -4.0154  -0.5676  -3.2547
 GBT  H221  H  HCR5  0   0.291  -7.1373   1.3197  -3.1915
 GBT  H231  H  HCR5  0   0.262  -9.1454  -0.2897  -2.2315
 GBT  H241  H  HCR5  0   0.259  -7.7927  -2.4774  -1.2819
 GBT  H261  H  HCR6  0   0.256  -4.8747   2.6026  -1.4785
 GBT  H271  H  HCR6  0   0.262  -3.8383   3.2992   0.6352
 GBT  H292  H  HCH2  0   0.297  -2.6869   2.7501   2.6297
 GBT  H291  H  HCH2  0   0.285  -2.1431   1.1203   2.9524
 GBT  H311  H  HCR5  0   0.303   0.3248   0.5855   2.5122
 GBT  H331  H  HCR5  0   0.270   1.3198   4.6483   1.5059
 GBT  H371  H  HNH1  0   0.391   4.3347   0.8820   1.9200
 GBT  H382  H  HCH2  0   0.274   2.4978  -0.8142   1.2018
 GBT  H381  H  HCH2  0   0.266   1.8298   0.5766   0.3965

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
 GBT  C24  N25   aromatic  1.321  0.020  1.321
 GBT  C24  C23   aromatic  1.404  0.020  1.404
 GBT  N25  N21   aromatic  1.329  0.020  1.329
 GBT  C23  C22   aromatic  1.376  0.020  1.376
 GBT  N21  C22   aromatic  1.346  0.020  1.346
 GBT  N21  C20   single    1.448  0.020  1.448
 GBT  C20  C19   single    1.506  0.020  1.506
 GBT  C26  C19   aromatic  1.391  0.020  1.391
 GBT  C26  C27   aromatic  1.386  0.020  1.386
 GBT  C19  C18   aromatic  1.388  0.020  1.388
 GBT  C27  C28   single    1.391  0.020  1.391
 GBT  C18  C17   single    1.389  0.020  1.389
 GBT  C17  C28   aromatic  1.395  0.020  1.395
 GBT  C17  O16   single    1.360  0.020  1.360
 GBT  C28  C29   single    1.506  0.020  1.506
 GBT  C29  N30   single    1.451  0.020  1.451
 GBT  O16  C15   single    1.430  0.020  1.430
 GBT  C15  C14   single    1.513  0.020  1.513
 GBT  N30  N34   aromatic  1.334  0.020  1.334
 GBT  N30  C31   aromatic  1.339  0.020  1.339
 GBT  N34  C33   aromatic  1.316  0.020  1.316
 GBT  C14  C13   single    1.531  0.020  1.531
 GBT  C31  C32   aromatic  1.380  0.020  1.380
 GBT  C13  C12   single    1.498  0.020  1.498
 GBT  C33  C32   aromatic  1.408  0.020  1.408
 GBT  C32  C35   single    1.473  0.020  1.473
 GBT  C12  C11   double    1.329  0.020  1.329
 GBT  C35  N37   single    1.348  0.020  1.348
 GBT  C35  O36   double    1.227  0.020  1.227
 GBT  C11  C10   single    1.498  0.020  1.498
 GBT  N37  C38   single    1.458  0.020  1.458
 GBT  C10  C09   single    1.517  0.020  1.517
 GBT  C38  C39   single    1.505  0.020  1.505
 GBT  C01  C02   single    1.501  0.020  1.501
 GBT  C39  C02   single    1.392  0.020  1.392
 GBT  C39  C07   aromatic  1.408  0.020  1.408
 GBT  O08  C07   single    1.337  0.020  1.337
 GBT  O08  C09   single    1.423  0.020  1.423
 GBT  C02  N03   aromatic  1.333  0.020  1.333
 GBT  C07  C06   single    1.384  0.020  1.384
 GBT  N03  C04   aromatic  1.330  0.020  1.330
 GBT  C06  C04   aromatic  1.400  0.020  1.400
 GBT  C04  N05   single    1.362  0.020  1.362
 GBT  C01  H011  single    0.970  0.020  1.090
 GBT  C01  H013  single    0.970  0.020  1.090
 GBT  C01  H012  single    0.970  0.020  1.090
 GBT  N05  H051  single    0.890  0.020  1.040
 GBT  N05  H052  single    0.890  0.020  1.040
 GBT  C06  H061  single    0.930  0.020  1.080
 GBT  C09  H092  single    0.970  0.020  1.090
 GBT  C09  H091  single    0.970  0.020  1.090
 GBT  C10  H101  single    0.970  0.020  1.090
 GBT  C10  H102  single    0.970  0.020  1.090
 GBT  C11  H111  single    0.930  0.020  1.080
 GBT  C12  H121  single    0.930  0.020  1.080
 GBT  C13  H131  single    0.970  0.020  1.090
 GBT  C13  H132  single    0.970  0.020  1.090
 GBT  C14  H142  single    0.970  0.020  1.090
 GBT  C14  H141  single    0.970  0.020  1.090
 GBT  C15  H151  single    0.970  0.020  1.090
 GBT  C15  H152  single    0.970  0.020  1.090
 GBT  C18  H181  single    0.930  0.020  1.080
 GBT  C20  H202  single    0.970  0.020  1.090
 GBT  C20  H201  single    0.970  0.020  1.090
 GBT  C22  H221  single    0.930  0.020  1.080
 GBT  C23  H231  single    0.930  0.020  1.080
 GBT  C24  H241  single    0.930  0.020  1.080
 GBT  C26  H261  single    0.930  0.020  1.080
 GBT  C27  H271  single    0.930  0.020  1.080
 GBT  C29  H292  single    0.970  0.020  1.090
 GBT  C29  H291  single    0.970  0.020  1.090
 GBT  C31  H311  single    0.930  0.020  1.080
 GBT  C33  H331  single    0.930  0.020  1.080
 GBT  N37  H371  single    0.860  0.020  1.020
 GBT  C38  H382  single    0.970  0.020  1.090
 GBT  C38  H381  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
 GBT  H012  C01  H013  107.50  3.000
 GBT  H012  C01  H011  108.21  3.000
 GBT  H013  C01  H011  107.12  3.000
 GBT  H012  C01  C02   110.03  3.000
 GBT  H013  C01  C02   111.14  3.000
 GBT  H011  C01  C02   112.65  3.000
 GBT  C39   C02  N03   123.57  3.000
 GBT  N03   C02  C01   115.19  3.000
 GBT  C39   C02  C01   121.24  3.000
 GBT  C04   N03  C02   118.96  3.000
 GBT  C06   C04  N05   120.59  3.000
 GBT  N05   C04  N03   116.79  3.000
 GBT  C06   C04  N03   122.57  3.000
 GBT  H052  N05  H051  114.72  3.000
 GBT  H052  N05  C04   118.31  3.000
 GBT  H051  N05  C04   116.57  3.000
 GBT  H061  C06  C07   122.00  3.000
 GBT  H061  C06  C04   119.97  3.000
 GBT  C07   C06  C04   118.03  3.000
 GBT  C39   C07  O08   116.90  3.000
 GBT  O08   C07  C06   123.05  3.000
 GBT  C39   C07  C06   120.05  3.000
 GBT  C09   O08  C07   119.76  3.000
 GBT  H091  C09  H092  107.88  3.000
 GBT  H091  C09  C10   111.18  3.000
 GBT  H092  C09  C10   109.39  3.000
 GBT  H091  C09  O08   110.49  3.000
 GBT  H092  C09  O08   109.96  3.000
 GBT  C10   C09  O08   107.95  3.000
 GBT  H102  C10  H101  106.46  3.000
 GBT  H102  C10  C11   110.75  3.000
 GBT  H101  C10  C11   110.79  3.000
 GBT  H102  C10  C09   110.98  3.000
 GBT  H101  C10  C09   106.46  3.000
 GBT  C11   C10  C09   111.20  3.000
 GBT  H111  C11  C12   118.50  3.000
 GBT  H111  C11  C10   115.86  3.000
 GBT  C12   C11  C10   125.63  3.000
 GBT  H121  C12  C13   116.75  3.000
 GBT  H121  C12  C11   119.19  3.000
 GBT  C13   C12  C11   124.04  3.000
 GBT  H132  C13  H131  106.33  3.000
 GBT  H132  C13  C14   108.17  3.000
 GBT  H131  C13  C14   110.31  3.000
 GBT  H132  C13  C12   110.60  3.000
 GBT  H131  C13  C12   108.86  3.000
 GBT  C14   C13  C12   112.40  3.000
 GBT  H141  C14  H142  105.94  3.000
 GBT  H141  C14  C15   108.84  3.000
 GBT  H142  C14  C15   108.22  3.000
 GBT  H141  C14  C13   110.59  3.000
 GBT  H142  C14  C13   109.75  3.000
 GBT  C15   C14  C13   113.22  3.000
 GBT  H152  C15  H151  107.47  3.000
 GBT  H152  C15  O16   109.83  3.000
 GBT  H151  C15  O16   110.24  3.000
 GBT  H152  C15  C14   110.70  3.000
 GBT  H151  C15  C14   110.82  3.000
 GBT  O16   C15  C14   107.80  3.000
 GBT  C17   O16  C15   116.22  3.000
 GBT  C28   C17  C18   120.61  3.000
 GBT  C28   C17  O16   119.64  3.000
 GBT  C18   C17  O16   119.72  3.000
 GBT  H181  C18  C19   120.20  3.000
 GBT  H181  C18  C17   119.27  3.000
 GBT  C19   C18  C17   120.52  3.000
 GBT  C26   C19  C20   120.56  3.000
 GBT  C26   C19  C18   119.15  3.000
 GBT  C20   C19  C18   120.27  3.000
 GBT  H201  C20  H202  107.46  3.000
 GBT  H201  C20  N21   108.37  3.000
 GBT  H202  C20  N21   107.48  3.000
 GBT  H201  C20  C19   110.96  3.000
 GBT  H202  C20  C19   110.97  3.000
 GBT  N21   C20  C19   111.43  3.000
 GBT  N25   N21  C22   112.51  3.000
 GBT  C22   N21  C20   127.32  3.000
 GBT  N25   N21  C20   119.96  3.000
 GBT  H221  C22  C23   131.45  3.000
 GBT  H221  C22  N21   121.83  3.000
 GBT  C23   C22  N21   106.72  3.000
 GBT  H231  C23  C24   128.34  3.000
 GBT  H231  C23  C22   127.59  3.000
 GBT  C24   C23  C22   104.07  3.000
 GBT  H241  C24  N25   120.24  3.000
 GBT  H241  C24  C23   128.32  3.000
 GBT  N25   C24  C23   111.43  3.000
 GBT  C24   N25  N21   105.26  3.000
 GBT  H261  C26  C27   119.62  3.000
 GBT  H261  C26  C19   120.21  3.000
 GBT  C27   C26  C19   120.17  3.000
 GBT  H271  C27  C28   119.33  3.000
 GBT  H271  C27  C26   119.52  3.000
 GBT  C28   C27  C26   121.15  3.000
 GBT  C29   C28  C27   120.51  3.000
 GBT  C29   C28  C17   121.11  3.000
 GBT  C27   C28  C17   118.38  3.000
 GBT  H291  C29  H292  106.79  3.000
 GBT  H291  C29  N30   107.64  3.000
 GBT  H292  C29  N30   107.14  3.000
 GBT  H291  C29  C28   111.66  3.000
 GBT  H292  C29  C28   109.94  3.000
 GBT  N30   C29  C28   113.34  3.000
 GBT  N34   N30  C31   112.50  3.000
 GBT  C31   N30  C29   127.46  3.000
 GBT  N34   N30  C29   120.04  3.000
 GBT  H311  C31  C32   131.19  3.000
 GBT  H311  C31  N30   122.02  3.000
 GBT  C32   C31  N30   106.76  3.000
 GBT  C35   C32  C33   126.48  3.000
 GBT  C35   C32  C31   129.22  3.000
 GBT  C33   C32  C31   104.00  3.000
 GBT  H331  C33  N34   120.67  3.000
 GBT  H331  C33  C32   128.05  3.000
 GBT  N34   C33  C32   111.27  3.000
 GBT  C33   N34  N30   105.45  3.000
 GBT  N37   C35  O36   121.97  3.000
 GBT  O36   C35  C32   120.23  3.000
 GBT  N37   C35  C32   117.78  3.000
 GBT  H371  N37  C38   115.18  3.000
 GBT  H371  N37  C35   114.39  3.000
 GBT  C38   N37  C35   127.96  3.000
 GBT  H381  C38  H382  106.03  3.000
 GBT  H381  C38  C39   110.17  3.000
 GBT  H382  C38  C39   110.55  3.000
 GBT  H381  C38  N37   108.59  3.000
 GBT  H382  C38  N37   110.21  3.000
 GBT  C39   C38  N37   111.15  3.000
 GBT  C38   C39  C07   121.43  3.000
 GBT  C07   C39  C02   116.82  3.000
 GBT  C38   C39  C02   121.75  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
 GBT  CONST_01  C06   C07  C39  C02     0.00   0.0  0
 GBT  CONST_02  C06   C04  N03  C02     0.00   0.0  0
 GBT  CONST_03  C07   C39  C02  N03     0.00   0.0  0
 GBT  CONST_04  C07   C06  C04  N03     0.00   0.0  0
 GBT  CONST_05  C39   C02  N03  C04     0.00   0.0  0
 GBT  CONST_06  C39   C07  C06  C04     0.00   0.0  0
 GBT  CONST_07  C26   C19  C18  C17     0.00   0.0  0
 GBT  CONST_08  C26   C27  C28  C17     0.00   0.0  0
 GBT  CONST_09  C27   C26  C19  C18     0.00   0.0  0
 GBT  CONST_10  C27   C28  C17  C18     0.00   0.0  0
 GBT  CONST_11  C28   C27  C26  C19     0.00   0.0  0
 GBT  CONST_12  C28   C17  C18  C19     0.00   0.0  0
 GBT  CONST_13  C23   C24  N25  N21     0.00   0.0  0
 GBT  CONST_14  C24   C23  C22  N21     0.00   0.0  0
 GBT  CONST_15  N25   C24  C23  C22     0.00   0.0  0
 GBT  CONST_16  C24   N25  N21  C22     0.00   0.0  0
 GBT  CONST_17  N25   N21  C22  C23     0.00   0.0  0
 GBT  CONST_18  C32   C33  N34  N30     0.00   0.0  0
 GBT  CONST_19  C33   C32  C31  N30     0.00   0.0  0
 GBT  CONST_20  C33   N34  N30  C31     0.00   0.0  0
 GBT  CONST_21  N34   C33  C32  C31     0.00   0.0  0
 GBT  CONST_22  N34   N30  C31  C32     0.00   0.0  0
 GBT  CONST_24  C38   C39  C02  C01     0.00   0.0  0
 GBT  CONST_25  C07   C39  C02  C01   180.00   0.0  0
 GBT  CONST_26  C04   N03  C02  C01   180.00   0.0  0
 GBT  CONST_27  N05   C04  N03  C02   180.00   0.0  0
 GBT  CONST_28  C07   C06  C04  N05   180.00   0.0  0
 GBT  CONST_29  C20   C19  C18  C17   180.00   0.0  0
 GBT  CONST_30  C24   N25  N21  C20   180.00   0.0  0
 GBT  CONST_31  C23   C22  N21  C20   180.00   0.0  0
 GBT  CONST_32  C27   C26  C19  C20   180.00   0.0  0
 GBT  CONST_34  H061  C06  C04  N03   180.00   0.0  0
 GBT  CONST_35  H181  C18  C17  O16     0.00   0.0  0
 GBT  CONST_36  H271  C27  C28  C17   180.00   0.0  0
 GBT  CONST_37  H261  C26  C19  C18   180.00   0.0  0
 GBT  CONST_38  H241  C24  N25  N21   180.00   0.0  0
 GBT  CONST_39  H231  C23  C22  N21   180.00   0.0  0
 GBT  CONST_40  H221  C22  C23  C24   180.00   0.0  0
 GBT  CONST_41  H311  C31  N30  C29     0.00   0.0  0
 GBT  CONST_42  H331  C33  N34  N30   180.00   0.0  0
 GBT  CONST_43  H371  N37  C35  C32   180.00   0.0  0
 GBT  Var_01    C13   C12  C11  C10   177.42   0.0  0
 GBT  Var_02    N37   C38  C39  C02   -69.30  30.0  1
 GBT  Var_03    C10   C09  O08  C07  -153.16  30.0  1
 GBT  Var_04    C11   C10  C09  O08    55.64  30.0  1
 GBT  Var_05    C12   C11  C10  C09  -137.18  30.0  1
 GBT  Var_06    C39   C07  O08  C09   158.40  30.0  1
 GBT  Var_07    C14   C13  C12  C11  -138.21  30.0  1
 GBT  Var_08    C15   C14  C13  C12   159.66  30.0  1
 GBT  Var_09    O16   C15  C14  C13   -74.04  30.0  1
 GBT  Var_10    C18   C17  O16  C15   -84.78  30.0  1
 GBT  Var_11    N30   C29  C28  C17    77.76  30.0  1
 GBT  Var_12    N34   N30  C29  C28    86.33  30.0  1
 GBT  Var_13    N37   C35  C32  C31    42.60  30.0  1
 GBT  Var_14    C39   C38  N37  C35   120.65  30.0  1
 GBT  Var_15    N21   C20  C19  C18    97.24  30.0  1
 GBT  Var_16    N25   N21  C20  C19   -72.75  30.0  2
 GBT  Var_17    H111  C11  C12  C13    -1.56   0.0  0
 GBT  Var_18    H011  C01  C02  N03   141.52  30.0  2

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
 GBT  plan-1  C29   0.020
 GBT  plan-1  N30   0.020
 GBT  plan-1  C31   0.020
 GBT  plan-1  C32   0.020
 GBT  plan-1  C33   0.020
 GBT  plan-1  N34   0.020
 GBT  plan-1  C35   0.020
 GBT  plan-1  H311  0.020
 GBT  plan-1  H331  0.020
 GBT  plan-2  O16   0.020
 GBT  plan-2  C17   0.020
 GBT  plan-2  C18   0.020
 GBT  plan-2  C19   0.020
 GBT  plan-2  C20   0.020
 GBT  plan-2  C26   0.020
 GBT  plan-2  C27   0.020
 GBT  plan-2  C28   0.020
 GBT  plan-2  C29   0.020
 GBT  plan-2  H181  0.020
 GBT  plan-2  H261  0.020
 GBT  plan-2  H271  0.020
 GBT  plan-3  C01   0.020
 GBT  plan-3  C02   0.020
 GBT  plan-3  N03   0.020
 GBT  plan-3  C04   0.020
 GBT  plan-3  N05   0.020
 GBT  plan-3  C06   0.020
 GBT  plan-3  C07   0.020
 GBT  plan-3  O08   0.020
 GBT  plan-3  C38   0.020
 GBT  plan-3  C39   0.020
 GBT  plan-3  H061  0.020
 GBT  plan-4  C20   0.020
 GBT  plan-4  N21   0.020
 GBT  plan-4  C22   0.020
 GBT  plan-4  C23   0.020
 GBT  plan-4  C24   0.020
 GBT  plan-4  N25   0.020
 GBT  plan-4  H221  0.020
 GBT  plan-4  H231  0.020
 GBT  plan-4  H241  0.020
 GBT  plan-5  C32   0.020
 GBT  plan-5  C35   0.020
 GBT  plan-5  O36   0.020
 GBT  plan-5  N37   0.020
 GBT  plan-5  C38   0.020
 GBT  plan-5  H371  0.020
 GBT  plan-6  C04   0.020
 GBT  plan-6  N05   0.020
 GBT  plan-6  H051  0.020
 GBT  plan-6  H052  0.020
 GBT  plan-7  C10   0.020
 GBT  plan-7  C11   0.020
 GBT  plan-7  C12   0.020
 GBT  plan-7  C13   0.020
 GBT  plan-7  H111  0.020
 GBT  plan-7  H121  0.020

