# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 16:34:21 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N4CCC4)c2)n1)OCC
#
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
 G1S  G1S  "diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate"  ligand  73  40  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G1S
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
 G1S  C4   C  CR16  0  -0.438  -22.6530   3.6401   8.4430
 G1S  C5   C  CR6   0   0.401  -22.0082   4.8666   8.4473
 G1S  C6   C  CR16  0  -0.362  -21.4598   5.4147   9.5858
 G1S  C7   C  CR6   0  -0.018  -21.5820   4.7090  10.7805
 G1S  C8   C  CR16  0  -0.410  -22.2177   3.4771  10.8072
 G1S  C10  C  CR6   0   0.469  -22.7729   6.4453   6.8968
 G1S  C13  C  CR6   0   0.058  -24.4856   8.2949   6.0652
 G1S  C15  C  CR16  0  -0.133  -22.5530   7.1511   5.7049
 G1S  C20  C  CH1   0  -0.008  -23.8005   1.0036   8.6268
 G1S  C21  C  CH3   0  -0.661  -24.7863  -0.0250   9.1426
 G1S  C24  C  CR15  0   0.056  -20.2766   6.4089  16.1772
 G1S  C26  C  CH3   0  -0.678  -22.6229   0.3583   7.9165
 G1S  C1   C  CR5   0   0.507  -21.2027   5.4917  14.4219
 G1S  C2   C  C     0   0.527  -20.9653   5.3204  11.9982
 G1S  C3   C  CR6   0   0.437  -22.7569   2.9319   9.6380
 G1S  O9   O  O2    0  -0.509  -21.8602   5.5318   7.2474
 G1S  N11  N  N     0  -0.397  -23.8238   6.6591   7.6484
 G1S  C12  C  CR16  0  -0.052  -24.6858   7.5826   7.2376
 G1S  N14  N  N     0  -0.357  -23.4103   8.0611   5.3119
 G1S  C16  C  C     0   0.511  -25.4821   9.3292   5.6604
 G1S  O17  O  O     0  -0.488  -26.4806   9.5250   6.3484
 G1S  N18  N  NH1   0  -0.729  -21.5768   5.0255  13.1687
 G1S  O19  O  O2    0  -0.478  -23.3591   1.7436   9.7732
 G1S  N22  N  N     0  -0.324  -21.9711   5.1711  15.4446
 G1S  N23  N  NR5   0  -0.266  -21.3901   5.7332  16.5048
 G1S  C25  C  CR15  0  -0.522  -20.1033   6.2781  14.8202
 G1S  O27  O  O     0  -0.451  -19.9922   6.0476  11.9151
 G1S  N28  N  N     0  -0.466  -25.2535  10.0286   4.5507
 G1S  C29  C  C     0  -0.233  -24.2485  10.1049   3.4906
 G1S  C30  C  C     0  -0.543  -25.0747  11.2379   2.8511
 G1S  C31  C  C     0  -0.245  -26.0847  11.0913   4.0065
 G1S  C32  C  CH2   0  -0.578  -22.0138   5.6575  17.7957
 G1S  P33  P  P     0   1.396  -23.3966   6.8274  18.0216
 G1S  O34  O  O2    0  -0.594  -22.8887   8.2240  17.4167
 G1S  O35  O  O     0  -0.693  -23.8854   6.8932  19.4191
 G1S  O36  O  O2    0  -0.578  -24.4287   6.3102  16.9245
 G1S  C37  C  CH2   0  -0.184  -22.5284   9.3365  18.2552
 G1S  C38  C  CH3   0  -0.700  -21.1896   9.1462  18.9307
 G1S  C39  C  CH2   0  -0.185  -25.6124   7.0615  16.5900
 G1S  C40  C  CH3   0  -0.672  -25.5135   7.5854  15.1776
 G1S  H41  H  HCR6  0   0.298  -23.0510   3.2641   7.5103
 G1S  H42  H  HCR6  0   0.274  -20.9523   6.3691   9.5498
 G1S  H43  H  HCR6  0   0.272  -22.2834   2.8942  11.7178
 G1S  H45  H  HCR6  0   0.289  -21.6796   6.9622   5.0916
 G1S  H47  H  HCH1  0   0.234  -24.3283   1.6754   7.9417
 G1S  H49  H  HCH3  0   0.241  -25.6302   0.4487   9.6436
 G1S  H50  H  HCH3  0   0.236  -25.1753  -0.6076   8.3082
 G1S  H48  H  HCH3  0   0.231  -24.3080  -0.7144   9.8399
 G1S  H54  H  HCH3  0   0.243  -21.8962   1.0890   7.5605
 G1S  H55  H  HCH3  0   0.234  -22.1110  -0.3406   8.5796
 G1S  H53  H  HCH3  0   0.241  -22.9783  -0.1982   7.0492
 G1S  H44  H  HCR6  0   0.285  -25.5517   7.7558   7.8625
 G1S  H46  H  HNH1  0   0.419  -22.4368   4.4970  13.1523
 G1S  H52  H  HCR5  0   0.275  -19.3064   6.6829  14.2256
 G1S  H57  H  H     0   0.246  -24.1653   9.1954   2.8971
 G1S  H56  H  H     0   0.246  -23.2567  10.3879   3.8411
 G1S  H59  H  H     0   0.258  -25.4764  11.0051   1.8678
 G1S  H58  H  H     0   0.258  -24.5690  12.1997   2.8114
 G1S  H60  H  H     0   0.245  -26.1734  11.9563   4.6664
 G1S  H61  H  H     0   0.245  -27.0856  10.7634   3.7206
 G1S  H62  H  HCH2  0   0.315  -22.3716   4.6431  17.9783
 G1S  H63  H  HCH2  0   0.314  -21.2692   5.8781  18.5614
 G1S  H64  H  HCH2  0   0.247  -22.5017  10.1960  17.5871
 G1S  H65  H  HCH2  0   0.235  -23.3130   9.5128  18.9925
 G1S  H68  H  HCH3  0   0.247  -20.9433  10.0455  19.4959
 G1S  H66  H  HCH3  0   0.236  -21.2005   8.3110  19.6318
 G1S  H67  H  HCH3  0   0.240  -20.3944   8.9820  18.2035
 G1S  H70  H  HCH2  0   0.233  -25.7706   7.8789  17.2976
 G1S  H69  H  HCH2  0   0.247  -26.4532   6.3762  16.6954
 G1S  H72  H  HCH3  0   0.236  -26.4394   8.0972  14.9150
 G1S  H73  H  HCH3  0   0.235  -24.6944   8.2962  15.0720
 G1S  H71  H  HCH3  0   0.236  -25.3650   6.7751  14.4639
 G1S  H51  H  HCR5  0   0.298  -19.6858   6.9249  16.9167

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
 G1S  C30  C31  single    1.542  0.020  1.542
 G1S  C30  C29  single    1.541  0.020  1.541
 G1S  C31  N28  single    1.455  0.020  1.455
 G1S  C29  N28  single    1.463  0.020  1.463
 G1S  N28  C16  single    1.332  0.020  1.332
 G1S  N14  C15  aromatic  1.311  0.020  1.311
 G1S  N14  C13  aromatic  1.334  0.020  1.334
 G1S  C16  O17  double    1.228  0.020  1.228
 G1S  C16  C13  single    1.492  0.020  1.492
 G1S  C15  C10  aromatic  1.403  0.020  1.403
 G1S  C13  C12  aromatic  1.386  0.020  1.386
 G1S  C10  O9   single    1.338  0.020  1.338
 G1S  C10  N11  aromatic  1.310  0.020  1.310
 G1S  C12  N11  aromatic  1.328  0.020  1.328
 G1S  O9   C5   single    1.380  0.020  1.380
 G1S  C26  C20  single    1.519  0.020  1.519
 G1S  C5   C4   aromatic  1.386  0.020  1.386
 G1S  C5   C6   aromatic  1.377  0.020  1.377
 G1S  C4   C3   aromatic  1.393  0.020  1.393
 G1S  C20  C21  single    1.515  0.020  1.515
 G1S  C20  O19  single    1.434  0.020  1.434
 G1S  C6   C7   aromatic  1.393  0.020  1.393
 G1S  C3   O19  single    1.339  0.020  1.339
 G1S  C3   C8   aromatic  1.398  0.020  1.398
 G1S  C7   C8   aromatic  1.386  0.020  1.386
 G1S  C7   C2   single    1.496  0.020  1.496
 G1S  O27  C2   double    1.218  0.020  1.218
 G1S  C2   N18  single    1.353  0.020  1.353
 G1S  N18  C1   single    1.388  0.020  1.388
 G1S  C1   C25  aromatic  1.409  0.020  1.409
 G1S  C1   N22  aromatic  1.319  0.020  1.319
 G1S  C25  C24  aromatic  1.374  0.020  1.374
 G1S  C40  C39  single    1.510  0.020  1.510
 G1S  N22  N23  aromatic  1.333  0.020  1.333
 G1S  C24  N23  aromatic  1.343  0.020  1.343
 G1S  N23  C32  single    1.436  0.020  1.436
 G1S  C39  O36  single    1.441  0.020  1.441
 G1S  O36  P33  single    1.593  0.020  1.593
 G1S  C32  P33  single    1.825  0.020  1.825
 G1S  O34  P33  single    1.604  0.020  1.604
 G1S  O34  C37  single    1.439  0.020  1.439
 G1S  P33  O35  double    1.482  0.020  1.482
 G1S  C38  C37  single    1.512  0.020  1.512
 G1S  C4   H41  single    0.930  0.020  1.080
 G1S  C6   H42  single    0.930  0.020  1.080
 G1S  C8   H43  single    0.930  0.020  1.080
 G1S  C15  H45  single    0.930  0.020  1.080
 G1S  C20  H47  single    0.970  0.020  1.090
 G1S  C21  H49  single    0.970  0.020  1.090
 G1S  C21  H50  single    0.970  0.020  1.090
 G1S  C21  H48  single    0.970  0.020  1.090
 G1S  C24  H51  single    0.930  0.020  1.080
 G1S  C26  H54  single    0.970  0.020  1.090
 G1S  C26  H55  single    0.970  0.020  1.090
 G1S  C26  H53  single    0.970  0.020  1.090
 G1S  C12  H44  single    0.930  0.020  1.080
 G1S  N18  H46  single    0.860  0.020  1.020
 G1S  C25  H52  single    0.930  0.020  1.080
 G1S  C29  H57  single    0.970  0.020  1.090
 G1S  C29  H56  single    0.970  0.020  1.090
 G1S  C30  H59  single    0.970  0.020  1.090
 G1S  C30  H58  single    0.970  0.020  1.090
 G1S  C31  H60  single    0.970  0.020  1.090
 G1S  C31  H61  single    0.970  0.020  1.090
 G1S  C32  H62  single    0.970  0.020  1.090
 G1S  C32  H63  single    0.970  0.020  1.090
 G1S  C37  H64  single    0.970  0.020  1.090
 G1S  C37  H65  single    0.970  0.020  1.090
 G1S  C38  H68  single    0.970  0.020  1.090
 G1S  C38  H66  single    0.970  0.020  1.090
 G1S  C38  H67  single    0.970  0.020  1.090
 G1S  C39  H70  single    0.970  0.020  1.090
 G1S  C39  H69  single    0.970  0.020  1.090
 G1S  C40  H72  single    0.970  0.020  1.090
 G1S  C40  H73  single    0.970  0.020  1.090
 G1S  C40  H71  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
 G1S  H41  C4   C3   122.38  3.000
 G1S  H41  C4   C5   118.79  3.000
 G1S  C3   C4   C5   118.83  3.000
 G1S  O9   C5   C6   118.96  3.000
 G1S  C6   C5   C4   122.68  3.000
 G1S  O9   C5   C4   118.29  3.000
 G1S  H42  C6   C7   121.12  3.000
 G1S  H42  C6   C5   120.69  3.000
 G1S  C7   C6   C5   118.19  3.000
 G1S  C2   C7   C8   122.45  3.000
 G1S  C2   C7   C6   117.06  3.000
 G1S  C8   C7   C6   120.46  3.000
 G1S  H43  C8   C3   118.02  3.000
 G1S  H43  C8   C7   121.47  3.000
 G1S  C3   C8   C7   120.48  3.000
 G1S  N11  C10  O9   120.56  3.000
 G1S  N11  C10  C15  122.09  3.000
 G1S  O9   C10  C15  117.34  3.000
 G1S  C16  C13  N14  120.45  3.000
 G1S  C16  C13  C12  119.28  3.000
 G1S  N14  C13  C12  120.27  3.000
 G1S  H45  C15  N14  118.58  3.000
 G1S  H45  C15  C10  121.30  3.000
 G1S  N14  C15  C10  120.12  3.000
 G1S  H47  C20  O19  109.39  3.000
 G1S  H47  C20  C26  109.98  3.000
 G1S  O19  C20  C26  110.75  3.000
 G1S  H47  C20  C21  108.41  3.000
 G1S  O19  C20  C21  106.17  3.000
 G1S  C26  C20  C21  112.03  3.000
 G1S  H48  C21  H50  107.95  3.000
 G1S  H48  C21  H49  108.68  3.000
 G1S  H50  C21  H49  107.94  3.000
 G1S  H48  C21  C20  111.18  3.000
 G1S  H50  C21  C20  109.55  3.000
 G1S  H49  C21  C20  111.42  3.000
 G1S  H51  C24  C25  130.83  3.000
 G1S  H51  C24  N23  121.85  3.000
 G1S  C25  C24  N23  107.31  3.000
 G1S  H53  C26  H55  108.04  3.000
 G1S  H53  C26  H54  107.43  3.000
 G1S  H55  C26  H54  108.36  3.000
 G1S  H53  C26  C20  109.64  3.000
 G1S  H55  C26  C20  110.59  3.000
 G1S  H54  C26  C20  112.62  3.000
 G1S  C25  C1   N22  111.78  3.000
 G1S  N22  C1   N18  117.47  3.000
 G1S  C25  C1   N18  130.75  3.000
 G1S  O27  C2   N18  123.39  3.000
 G1S  N18  C2   C7   115.39  3.000
 G1S  O27  C2   C7   121.21  3.000
 G1S  O19  C3   C8   115.79  3.000
 G1S  C8   C3   C4   119.36  3.000
 G1S  O19  C3   C4   124.84  3.000
 G1S  C10  O9   C5   118.93  3.000
 G1S  C12  N11  C10  117.18  3.000
 G1S  H44  C12  N11  116.87  3.000
 G1S  H44  C12  C13  121.46  3.000
 G1S  N11  C12  C13  121.67  3.000
 G1S  C15  N14  C13  118.67  3.000
 G1S  N28  C16  O17  121.51  3.000
 G1S  O17  C16  C13  120.10  3.000
 G1S  N28  C16  C13  118.39  3.000
 G1S  H46  N18  C2   119.01  3.000
 G1S  H46  N18  C1   114.83  3.000
 G1S  C2   N18  C1   125.86  3.000
 G1S  C3   O19  C20  121.04  3.000
 G1S  N23  N22  C1   105.09  3.000
 G1S  C32  N23  N22  120.23  3.000
 G1S  C32  N23  C24  127.31  3.000
 G1S  N22  N23  C24  112.29  3.000
 G1S  H52  C25  C1   129.27  3.000
 G1S  H52  C25  C24  127.20  3.000
 G1S  C1   C25  C24  103.52  3.000
 G1S  C31  N28  C29   94.78  3.000
 G1S  C29  N28  C16  138.54  3.000
 G1S  C31  N28  C16  126.68  3.000
 G1S  H56  C29  H57  108.83  3.000
 G1S  H56  C29  C30  115.51  3.000
 G1S  H57  C29  C30  115.39  3.000
 G1S  H56  C29  N28  113.95  3.000
 G1S  H57  C29  N28  113.82  3.000
 G1S  C30  C29  N28   88.32  3.000
 G1S  H58  C30  H59  109.15  3.000
 G1S  H58  C30  C31  114.59  3.000
 G1S  H59  C30  C31  114.54  3.000
 G1S  H58  C30  C29  114.59  3.000
 G1S  H59  C30  C29  114.57  3.000
 G1S  C31  C30  C29   88.30  3.000
 G1S  H61  C31  H60  108.78  3.000
 G1S  H61  C31  C30  115.66  3.000
 G1S  H60  C31  C30  115.53  3.000
 G1S  H61  C31  N28  113.73  3.000
 G1S  H60  C31  N28  113.53  3.000
 G1S  C30  C31  N28   88.60  3.000
 G1S  H63  C32  H62  107.12  3.000
 G1S  H63  C32  P33  107.50  3.000
 G1S  H62  C32  P33  109.08  3.000
 G1S  H63  C32  N23  108.90  3.000
 G1S  H62  C32  N23  109.99  3.000
 G1S  P33  C32  N23  113.99  3.000
 G1S  O36  P33  O35  116.76  3.000
 G1S  O35  P33  O34  114.92  3.000
 G1S  O36  P33  O34  103.18  3.000
 G1S  O35  P33  C32  113.27  3.000
 G1S  O34  P33  C32  105.75  3.000
 G1S  O36  P33  C32  101.40  3.000
 G1S  C37  O34  P33  122.18  3.000
 G1S  C39  O36  P33  121.52  3.000
 G1S  H65  C37  H64  107.74  3.000
 G1S  H65  C37  C38  110.81  3.000
 G1S  H64  C37  C38  110.60  3.000
 G1S  H65  C37  O34  109.79  3.000
 G1S  H64  C37  O34  105.00  3.000
 G1S  C38  C37  O34  112.64  3.000
 G1S  H67  C38  H66  108.71  3.000
 G1S  H67  C38  H68  107.78  3.000
 G1S  H66  C38  H68  107.50  3.000
 G1S  H67  C38  C37  111.53  3.000
 G1S  H66  C38  C37  112.01  3.000
 G1S  H68  C38  C37  109.14  3.000
 G1S  H69  C39  H70  107.22  3.000
 G1S  H69  C39  C40  111.06  3.000
 G1S  H70  C39  C40  110.84  3.000
 G1S  H69  C39  O36  106.46  3.000
 G1S  H70  C39  O36  111.01  3.000
 G1S  C40  C39  O36  110.13  3.000
 G1S  H71  C40  H73  108.61  3.000
 G1S  H71  C40  H72  107.88  3.000
 G1S  H73  C40  H72  107.99  3.000
 G1S  H71  C40  C39  111.32  3.000
 G1S  H73  C40  C39  111.49  3.000
 G1S  H72  C40  C39  109.43  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
 G1S  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 G1S  CONST_02  C7   C8   C3   C4      0.00   0.0  0
 G1S  CONST_03  C8   C3   C4   C5      0.00   0.0  0
 G1S  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 G1S  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 G1S  CONST_06  C3   C8   C7   C6      0.00   0.0  0
 G1S  CONST_07  C13  N14  C15  C10     0.00   0.0  0
 G1S  CONST_08  C13  C12  N11  C10     0.00   0.0  0
 G1S  CONST_09  C12  C13  N14  C15     0.00   0.0  0
 G1S  CONST_10  C12  N11  C10  C15     0.00   0.0  0
 G1S  CONST_11  N22  C1   C25  C24     0.00   0.0  0
 G1S  CONST_12  C1   N22  N23  C24     0.00   0.0  0
 G1S  CONST_13  N23  C24  C25  C1      0.00   0.0  0
 G1S  CONST_14  N14  C15  C10  N11     0.00   0.0  0
 G1S  CONST_15  N14  C13  C12  N11     0.00   0.0  0
 G1S  CONST_16  C25  C24  N23  N22     0.00   0.0  0
 G1S  CONST_17  C25  C1   N22  N23     0.00   0.0  0
 G1S  CONST_18  O19  C3   C4   C5    180.00   0.0  0
 G1S  CONST_19  C2   C7   C6   C5    180.00   0.0  0
 G1S  CONST_20  O9   C5   C6   C7    180.00   0.0  0
 G1S  CONST_21  O19  C3   C8   C7    180.00   0.0  0
 G1S  CONST_22  C16  C13  N14  C15   180.00   0.0  0
 G1S  CONST_23  N18  C1   C25  C24   180.00   0.0  0
 G1S  CONST_24  C32  N23  N22  C1    180.00   0.0  0
 G1S  CONST_25  C3   C8   C7   C2    180.00   0.0  0
 G1S  CONST_26  O9   C5   C4   C3    180.00   0.0  0
 G1S  CONST_27  N14  C15  C10  O9    180.00   0.0  0
 G1S  CONST_28  C12  N11  C10  O9    180.00   0.0  0
 G1S  CONST_29  C16  C13  C12  N11   180.00   0.0  0
 G1S  CONST_30  N23  N22  C1   N18   180.00   0.0  0
 G1S  CONST_31  C32  N23  C24  C25   180.00   0.0  0
 G1S  CONST_32  C31  N28  C16  C13   180.00   0.0  0
 G1S  CONST_33  C29  N28  C16  C13     0.00   0.0  0
 G1S  CONST_34  H42  C6   C5   C4    180.00   0.0  0
 G1S  CONST_35  H43  C8   C3   C4    180.00   0.0  0
 G1S  CONST_36  H41  C4   C5   C6    180.00   0.0  0
 G1S  CONST_37  H43  C8   C7   C6    180.00   0.0  0
 G1S  CONST_38  H41  C4   C3   C8    180.00   0.0  0
 G1S  CONST_39  H42  C6   C7   C8    180.00   0.0  0
 G1S  CONST_40  H44  C12  N11  C10   180.00   0.0  0
 G1S  CONST_41  H45  C15  N14  C13   180.00   0.0  0
 G1S  CONST_42  H51  C24  C25  C1    180.00   0.0  0
 G1S  CONST_43  H45  C15  C10  N11   180.00   0.0  0
 G1S  CONST_44  H44  C12  C13  N14   180.00   0.0  0
 G1S  CONST_45  H52  C25  C1   N22   180.00   0.0  0
 G1S  CONST_46  H51  C24  N23  N22   180.00   0.0  0
 G1S  CONST_47  H52  C25  C24  N23   180.00   0.0  0
 G1S  CONST_48  C1   N18  C2   C7    180.00   0.0  0
 G1S  CONST_49  C31  N28  C16  O17     0.00   0.0  0
 G1S  CONST_50  C29  N28  C16  O17   180.00   0.0  0
 G1S  CONST_51  C25  C1   N18  C2      0.00   0.0  0
 G1S  CONST_52  N22  C1   N18  C2    180.00   0.0  0
 G1S  CONST_53  H46  N18  C1   N22     0.00   0.0  0
 G1S  CONST_54  H46  N18  C1   C25   180.00   0.0  0
 G1S  CONST_55  O27  C2   N18  C1      0.00   0.0  0
 G1S  CONST_56  H46  N18  C2   C7      0.00   0.0  0
 G1S  CONST_57  H46  N18  C2   O27   180.00   0.0  0
 G1S  Var_01    C29  C30  C31  N28    -0.04  30.0  1
 G1S  Var_02    C10  O9   C5   C4     94.23  30.0  2
 G1S  Var_03    C15  C10  O9   C5    176.74  30.0  1
 G1S  Var_04    N11  C10  O9   C5     -3.26  30.0  1
 G1S  Var_05    C10  O9   C5   C6    -88.67  30.0  2
 G1S  Var_06    N28  C16  C13  C12   178.17  30.0  2
 G1S  Var_07    N28  C16  C13  N14    -1.53  30.0  2
 G1S  Var_08    C30  C31  N28  C16   179.81  30.0  1
 G1S  Var_09    C30  C29  N28  C16  -179.76  30.0  1
 G1S  Var_10    H59  C30  C31  N28   116.31  30.0  1
 G1S  Var_11    H58  C30  C31  N28  -116.41  30.0  1
 G1S  Var_12    H59  C30  C29  N28  -116.28  30.0  1
 G1S  Var_13    H58  C30  C29  N28   116.41  30.0  1
 G1S  Var_14    H60  C31  C30  C29   115.49  30.0  1
 G1S  Var_15    H61  C31  C30  C29  -115.81  30.0  1
 G1S  Var_16    H60  C31  N28  C29  -117.32  30.0  1
 G1S  Var_17    H61  C31  N28  C29   117.58  30.0  1
 G1S  Var_18    H57  C29  C30  C31   115.71  30.0  1
 G1S  Var_19    H56  C29  C30  C31  -115.81  30.0  1
 G1S  Var_20    H57  C29  N28  C31  -117.16  30.0  1
 G1S  Var_21    H56  C29  N28  C31   117.24  30.0  1
 G1S  Var_22    C20  O19  C3   C4      8.72  30.0  2
 G1S  Var_23    O27  C2   C7   C6    -28.87  30.0  2
 G1S  Var_24    N18  C2   C7   C6    150.02  30.0  2
 G1S  Var_25    C20  O19  C3   C8   -172.03  30.0  2
 G1S  Var_26    O27  C2   C7   C8    149.26  30.0  2
 G1S  Var_27    N18  C2   C7   C8    -31.84  30.0  2
 G1S  Var_28    P33  C32  N23  C24    97.06  30.0  2
 G1S  Var_29    O17  C16  C13  C12    -1.42  30.0  2
 G1S  Var_30    O17  C16  C13  N14   178.89  30.0  2
 G1S  Var_31    P33  C32  N23  N22   -77.84  30.0  2
 G1S  Var_32    H62  C32  N23  C24  -140.08  30.0  2
 G1S  Var_33    H63  C32  N23  C24   -22.96  30.0  2
 G1S  Var_34    H60  C31  N28  C16    62.45  30.0  1
 G1S  Var_35    H61  C31  N28  C16   -62.65  30.0  1
 G1S  Var_36    H57  C29  N28  C16    63.11  30.0  1
 G1S  Var_37    H56  C29  N28  C16   -62.48  30.0  1
 G1S  Var_38    H62  C32  N23  N22    45.02  30.0  2
 G1S  Var_39    H63  C32  N23  N22   162.13  30.0  2
 G1S  Var_40    C3   O19  C20  C21  -162.74  30.0  3
 G1S  Var_41    C3   O19  C20  C26    75.43  30.0  3
 G1S  Var_42    O36  P33  C32  N23    63.39  30.0  3
 G1S  Var_43    O34  P33  C32  N23   -43.98  30.0  3
 G1S  Var_44    O35  P33  C32  N23  -170.69  30.0  3
 G1S  Var_45    H47  C20  O19  C3    -45.95  30.0  2
 G1S  Var_46    C39  O36  P33  C32  -170.52  30.0  1
 G1S  Var_47    C37  O34  P33  C32  -106.64  30.0  1
 G1S  Var_48    C40  C39  O36  P33   112.74  30.0  2
 G1S  Var_49    C38  C37  O34  P33    74.96  30.0  3
 G1S  Var_50    C39  O36  P33  O34   -61.15  30.0  1
 G1S  Var_51    C39  O36  P33  O35    65.92  30.0  1
 G1S  Var_52    C37  O34  P33  O35    19.06  30.0  1
 G1S  Var_53    C37  O34  P33  O36   147.28  30.0  1
 G1S  Var_54    H54  C26  C20  C21  -178.74  30.0  3
 G1S  Var_55    H55  C26  C20  C21   -57.33  30.0  3
 G1S  Var_56    H53  C26  C20  C21    61.70  30.0  3
 G1S  Var_57    H49  C21  C20  C26  -179.58  30.0  3
 G1S  Var_58    H50  C21  C20  C26   -60.21  30.0  3
 G1S  Var_59    H48  C21  C20  C26    59.02  30.0  3
 G1S  Var_60    H54  C26  C20  O19   -60.41  30.0  3
 G1S  Var_61    H55  C26  C20  O19    61.00  30.0  3
 G1S  Var_62    H53  C26  C20  O19  -179.97  30.0  3
 G1S  Var_63    H49  C21  C20  O19    59.40  30.0  3
 G1S  Var_64    H50  C21  C20  O19   178.77  30.0  3
 G1S  Var_65    H48  C21  C20  O19   -62.00  30.0  3
 G1S  Var_66    H70  C39  O36  P33   -10.40  30.0  2
 G1S  Var_67    H69  C39  O36  P33  -126.77  30.0  2
 G1S  Var_68    H64  C37  O34  P33  -164.61  30.0  3
 G1S  Var_69    H65  C37  O34  P33   -49.04  30.0  3
 G1S  Var_70    H62  C32  P33  O34  -167.34  30.0  2
 G1S  Var_71    H63  C32  P33  O34    76.83  30.0  2
 G1S  Var_72    H68  C38  C37  O34   176.28  30.0  3
 G1S  Var_73    H66  C38  C37  O34   -64.80  30.0  3
 G1S  Var_74    H67  C38  C37  O34    57.30  30.0  3
 G1S  Var_75    H62  C32  P33  O35    65.96  30.0  2
 G1S  Var_76    H63  C32  P33  O35   -49.88  30.0  2
 G1S  Var_77    H72  C40  C39  O36   176.45  30.0  3
 G1S  Var_78    H73  C40  C39  O36   -64.16  30.0  3
 G1S  Var_79    H71  C40  C39  O36    57.30  30.0  3
 G1S  Var_80    H62  C32  P33  O36   -59.96  30.0  2
 G1S  Var_81    H63  C32  P33  O36  -175.79  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
 G1S  plan-1  C24  0.020
 G1S  plan-1  C1   0.020
 G1S  plan-1  N18  0.020
 G1S  plan-1  N22  0.020
 G1S  plan-1  N23  0.020
 G1S  plan-1  C25  0.020
 G1S  plan-1  C32  0.020
 G1S  plan-1  H52  0.020
 G1S  plan-1  H51  0.020
 G1S  plan-2  C4   0.020
 G1S  plan-2  C5   0.020
 G1S  plan-2  C6   0.020
 G1S  plan-2  C7   0.020
 G1S  plan-2  C8   0.020
 G1S  plan-2  C2   0.020
 G1S  plan-2  C3   0.020
 G1S  plan-2  O9   0.020
 G1S  plan-2  O19  0.020
 G1S  plan-2  H41  0.020
 G1S  plan-2  H42  0.020
 G1S  plan-2  H43  0.020
 G1S  plan-3  C10  0.020
 G1S  plan-3  C13  0.020
 G1S  plan-3  C15  0.020
 G1S  plan-3  O9   0.020
 G1S  plan-3  N11  0.020
 G1S  plan-3  C12  0.020
 G1S  plan-3  N14  0.020
 G1S  plan-3  C16  0.020
 G1S  plan-3  H45  0.020
 G1S  plan-3  H44  0.020
 G1S  plan-4  C13  0.020
 G1S  plan-4  C16  0.020
 G1S  plan-4  O17  0.020
 G1S  plan-4  N28  0.020
 G1S  plan-4  C29  0.020
 G1S  plan-4  C31  0.020
 G1S  plan-5  C7   0.020
 G1S  plan-5  C1   0.020
 G1S  plan-5  C2   0.020
 G1S  plan-5  N18  0.020
 G1S  plan-5  O27  0.020
 G1S  plan-5  H46  0.020

