# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 13:40:32 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: (14beta,16alpha,17alpha)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O
#
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
 STG  STG  '(14beta,16alpha,17alpha)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid'  ligand  64  33  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_STG
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
 STG  C1    C  CR16   0  -0.320   0.4037  -0.8562   0.1427
 STG  C2    C  CR16   0  -0.355   0.1673  -0.5826  -1.1969
 STG  C3    C  CR6    0   0.368  -0.9735   0.1307  -1.5445
 STG  C4    C  CR16   0  -0.397  -1.8383   0.5567  -0.5462
 STG  C5    C  CR6    0   0.075  -1.5885   0.2916   0.7957
 STG  C6    C  CH2    0  -0.505  -2.5601   0.8281   1.8176
 STG  C7    C  CH2    0  -0.429  -2.3436   0.2717   3.2161
 STG  C8    C  CH1    0  -0.238  -0.8591   0.2528   3.5490
 STG  C9    C  CH1    0  -0.259  -0.1566  -0.7497   2.6187
 STG  C10   C  CR6    0   0.106  -0.4441  -0.4299   1.1629
 STG  C11   C  CH2    0  -0.456   1.3393  -0.8954   2.9327
 STG  C12   C  CH2    0  -0.405   1.6139  -1.1705   4.4143
 STG  C13   C  CT     0  -0.111   0.9320  -0.1411   5.3090
 STG  C14   C  CH1    0  -0.196  -0.5691  -0.1380   4.9846
 STG  C15   C  CH2    0  -0.487  -1.1948   0.6633   6.1278
 STG  C16   C  CH1    0   0.031  -0.2733   0.3828   7.3397
 STG  C17   C  CH1    0   0.082   0.8559  -0.5079   6.7909
 STG  C18   C  CH3    0  -0.675   1.5860   1.2335   5.1311
 STG  O19   O  OH1    0  -0.674   2.0893  -0.3645   7.4461
 STG  O20   O  O2     0  -0.506  -1.3222   0.4638  -2.8174
 STG  C21   C  CH1    0   0.267  -0.6676  -0.1338  -3.8892
 STG  C22   C  CH1    0  -0.029  -1.5459   0.0468  -5.1249
 STG  C23   C  CH1    0   0.012  -0.8140  -0.4988  -6.3477
 STG  C24   C  CH1    0   0.036   0.5686   0.1245  -6.4525
 STG  C25   C  CH1    0  -0.163   1.3080  -0.0531  -5.1137
 STG  C26   C  C      0   0.439   2.7146   0.5771  -5.1436
 STG  O27   O  O2     0  -0.486   0.5568   0.5114  -4.0637
 STG  O28   O  OH1    0  -0.668  -2.7590  -0.6531  -5.0069
 STG  O29   O  OH1    0  -0.670  -1.5201  -0.2290  -7.5329
 STG  O30   O  OH1    0  -0.702   1.2724  -0.4817  -7.4995
 STG  O31   O  O      0  -0.555   3.1004   1.2128  -4.1626
 STG  O32   O  OC    -1  -0.616   3.3614   0.3531  -6.2020
 STG  O33   O  OH1    0  -0.680  -0.8965  -0.2870   8.4162
 STG  H1    H  HCR6   0   0.246   1.2975  -1.4158   0.3846
 STG  H2    H  HCR6   0   0.277   0.8859  -0.9116  -1.9344
 STG  H4    H  HCR6   0   0.249  -2.7286   1.1106  -0.8246
 STG  H61   H  HCH2   0   0.248  -3.5834   0.6392   1.4836
 STG  H62   H  HCH2   0   0.244  -2.4549   1.9179   1.8477
 STG  H71   H  HCH2   0   0.217  -2.7416  -0.7458   3.2928
 STG  H72   H  HCH2   0   0.241  -2.8975   0.8798   3.9347
 STG  H8    H  HCH1   0   0.219  -0.4610   1.2590   3.3610
 STG  H9    H  HCH1   0   0.228  -0.6132  -1.7268   2.8380
 STG  H111  H  HCH2   0   0.223   1.8734  -0.0003   2.6021
 STG  H112  H  HCH2   0   0.239   1.7567  -1.7223   2.3547
 STG  H121  H  HCH2   0   0.229   2.6935  -1.1955   4.5877
 STG  H122  H  HCH2   0   0.216   1.2324  -2.1662   4.6678
 STG  H14   H  HCH1   0   0.216  -0.9084  -1.1793   5.0970
 STG  H151  H  HCH2   0   0.227  -1.2148   1.7317   5.8967
 STG  H152  H  HCH2   0   0.240  -2.2239   0.3629   6.3332
 STG  H16   H  HCH1   0   0.204   0.1686   1.3240   7.6919
 STG  H17   H  HCH1   0   0.200   0.5076  -1.5528   6.8541
 STG  H181  H  HCH3   0   0.234   1.5890   1.5515   4.0893
 STG  H182  H  HCH3   0   0.230   1.0824   2.0192   5.6959
 STG  H183  H  HCH3   0   0.236   2.6254   1.2039   5.4589
 STG  HO1   H  HOH1   0   0.449   1.9837  -0.6545   8.3572
 STG  H21   H  HCH1   0   0.203  -0.5137  -1.2112  -3.6979
 STG  H22   H  HCH1   0   0.226  -1.7137   1.1249  -5.2674
 STG  H23   H  HCH1   0   0.205  -0.6830  -1.5854  -6.2095
 STG  H24   H  HCH1   0   0.194   0.4436   1.2081  -6.6247
 STG  H25   H  HCH1   0   0.230   1.4385  -1.1372  -4.9441
 STG  HO8   H  HOH1   0   0.458  -3.3345  -0.1771  -4.4005
 STG  HO9   H  HOH1   0   0.450  -2.3869  -0.6426  -7.4657
 STG  HO3   H  HOH1   0   0.439   2.2113  -0.2619  -7.2916
 STG  HO0   H  HOH1   0   0.449  -1.5249   0.3164   8.8236

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
 STG  C1   C2    aromatic  1.388  0.020  1.388
 STG  C1   C10   aromatic  1.393  0.020  1.393
 STG  C1   H1    single    0.930  0.020  1.080
 STG  C2   C3    aromatic  1.390  0.020  1.390
 STG  C2   H2    single    0.930  0.020  1.080
 STG  C3   C4    aromatic  1.388  0.020  1.388
 STG  C3   O20   single    1.361  0.020  1.361
 STG  C4   C5    aromatic  1.391  0.020  1.391
 STG  C4   H4    single    0.930  0.020  1.080
 STG  C5   C6    single    1.509  0.020  1.509
 STG  C5   C10   aromatic  1.402  0.020  1.402
 STG  C6   C7    single    1.521  0.020  1.521
 STG  C6   H61   single    0.970  0.020  1.090
 STG  C6   H62   single    0.970  0.020  1.090
 STG  C7   C8    single    1.522  0.020  1.522
 STG  C7   H71   single    0.970  0.020  1.090
 STG  C7   H72   single    0.970  0.020  1.090
 STG  C8   C9    single    1.538  0.020  1.538
 STG  C8   C14   single    1.516  0.020  1.516
 STG  C8   H8    single    0.970  0.020  1.090
 STG  C9   C10   single    1.518  0.020  1.518
 STG  C9   C11   single    1.535  0.020  1.535
 STG  C9   H9    single    0.970  0.020  1.090
 STG  C11  C12   single    1.532  0.020  1.532
 STG  C11  H111  single    0.970  0.020  1.090
 STG  C11  H112  single    0.970  0.020  1.090
 STG  C12  C13   single    1.525  0.020  1.525
 STG  C12  H121  single    0.970  0.020  1.090
 STG  C12  H122  single    0.970  0.020  1.090
 STG  C13  C14   single    1.536  0.020  1.536
 STG  C13  C17   single    1.529  0.020  1.529
 STG  C13  C18   single    1.533  0.020  1.533
 STG  C14  C15   single    1.530  0.020  1.530
 STG  C14  H14   single    0.970  0.020  1.090
 STG  C15  C16   single    1.548  0.020  1.548
 STG  C15  H151  single    0.970  0.020  1.090
 STG  C15  H152  single    0.970  0.020  1.090
 STG  C16  C17   single    1.539  0.020  1.539
 STG  C16  O33   single    1.413  0.020  1.413
 STG  C16  H16   single    0.970  0.020  1.090
 STG  C17  O19   single    1.404  0.020  1.404
 STG  C17  H17   single    0.970  0.020  1.090
 STG  C18  H181  single    0.970  0.020  1.090
 STG  C18  H182  single    0.970  0.020  1.090
 STG  C18  H183  single    0.970  0.020  1.090
 STG  O19  HO1   single    0.850  0.020  0.980
 STG  O20  C21   single    1.391  0.020  1.391
 STG  C21  C22   single    1.527  0.020  1.527
 STG  C21  O27   single    1.395  0.020  1.395
 STG  C21  H21   single    0.970  0.020  1.090
 STG  C22  C23   single    1.526  0.020  1.526
 STG  C22  O28   single    1.406  0.020  1.406
 STG  C22  H22   single    0.970  0.020  1.090
 STG  C23  C24   single    1.520  0.020  1.520
 STG  C23  O29   single    1.406  0.020  1.406
 STG  C23  H23   single    0.970  0.020  1.090
 STG  C24  C25   single    1.540  0.020  1.540
 STG  C24  O30   single    1.400  0.020  1.400
 STG  C24  H24   single    0.970  0.020  1.090
 STG  C25  C26   single    1.542  0.020  1.542
 STG  C25  O27   single    1.409  0.020  1.409
 STG  C25  H25   single    0.970  0.020  1.090
 STG  C26  O31   deloc     1.231  0.020  1.231
 STG  C26  O32   deloc     1.260  0.020  1.260
 STG  O28  HO8   single    0.850  0.020  0.980
 STG  O29  HO9   single    0.850  0.020  0.980
 STG  O30  HO3   single    0.850  0.020  0.980
 STG  O33  HO0   single    0.850  0.020  0.980

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
 STG  H1    C1   C10   119.82  3.000
 STG  H1    C1   C2    117.30  3.000
 STG  C10   C1   C2    122.88  3.000
 STG  H2    C2   C3    122.10  3.000
 STG  H2    C2   C1    119.04  3.000
 STG  C3    C2   C1    118.85  3.000
 STG  O20   C3   C4    115.97  3.000
 STG  O20   C3   C2    124.73  3.000
 STG  C4    C3   C2    119.29  3.000
 STG  H4    C4   C5    119.50  3.000
 STG  H4    C4   C3    118.92  3.000
 STG  C5    C4   C3    121.58  3.000
 STG  C10   C5   C6    122.10  3.000
 STG  C10   C5   C4    119.84  3.000
 STG  C6    C5   C4    118.04  3.000
 STG  H62   C6   H61   105.68  3.000
 STG  H62   C6   C7    108.98  3.000
 STG  H61   C6   C7    110.56  3.000
 STG  H62   C6   C5    108.09  3.000
 STG  H61   C6   C5    109.54  3.000
 STG  C7    C6   C5    113.64  3.000
 STG  H72   C7   H71   106.67  3.000
 STG  H72   C7   C8    110.96  3.000
 STG  H71   C7   C8    109.13  3.000
 STG  H72   C7   C6    109.22  3.000
 STG  H71   C7   C6    110.64  3.000
 STG  C8    C7   C6    110.17  3.000
 STG  H8    C8   C14   109.21  3.000
 STG  H8    C8   C9    109.15  3.000
 STG  C14   C8   C9    108.51  3.000
 STG  H8    C8   C7    107.75  3.000
 STG  C14   C8   C7    113.40  3.000
 STG  C9    C8   C7    108.75  3.000
 STG  H9    C9   C11   106.21  3.000
 STG  H9    C9   C10   107.43  3.000
 STG  C11   C9   C10   113.62  3.000
 STG  H9    C9   C8    105.59  3.000
 STG  C11   C9   C8    112.54  3.000
 STG  C10   C9   C8    110.88  3.000
 STG  C9    C10  C5    120.95  3.000
 STG  C9    C10  C1    121.50  3.000
 STG  C5    C10  C1    117.55  3.000
 STG  H112  C11  H111  105.86  3.000
 STG  H112  C11  C12   107.91  3.000
 STG  H111  C11  C12   110.60  3.000
 STG  H112  C11  C9    109.64  3.000
 STG  H111  C11  C9    109.65  3.000
 STG  C12   C11  C9    112.92  3.000
 STG  H122  C12  H121  106.62  3.000
 STG  H122  C12  C13   108.78  3.000
 STG  H121  C12  C13   111.34  3.000
 STG  H122  C12  C11   108.94  3.000
 STG  H121  C12  C11   109.53  3.000
 STG  C13   C12  C11   111.48  3.000
 STG  C18   C13  C17   110.43  3.000
 STG  C18   C13  C14   113.00  3.000
 STG  C17   C13  C14    99.01  3.000
 STG  C18   C13  C12   110.28  3.000
 STG  C17   C13  C12   115.42  3.000
 STG  C14   C13  C12   108.33  3.000
 STG  H14   C14  C15   107.04  3.000
 STG  H14   C14  C13   106.13  3.000
 STG  C15   C14  C13   104.06  3.000
 STG  H14   C14  C8    106.36  3.000
 STG  C15   C14  C8    119.63  3.000
 STG  C13   C14  C8    112.80  3.000
 STG  H152  C15  H151  106.94  3.000
 STG  H152  C15  C16   111.35  3.000
 STG  H151  C15  C16   110.70  3.000
 STG  H152  C15  C14   112.46  3.000
 STG  H151  C15  C14   111.19  3.000
 STG  C16   C15  C14   104.28  3.000
 STG  H16   C16  O33   109.85  3.000
 STG  H16   C16  C17   108.37  3.000
 STG  O33   C16  C17   108.72  3.000
 STG  H16   C16  C15   109.60  3.000
 STG  O33   C16  C15   114.83  3.000
 STG  C17   C16  C15   105.21  3.000
 STG  H17   C17  O19   110.33  3.000
 STG  H17   C17  C16   107.22  3.000
 STG  O19   C17  C16   114.77  3.000
 STG  H17   C17  C13   107.37  3.000
 STG  O19   C17  C13   112.59  3.000
 STG  C16   C17  C13   104.08  3.000
 STG  H183  C18  H182  107.70  3.000
 STG  H183  C18  H181  107.02  3.000
 STG  H182  C18  H181  106.63  3.000
 STG  H183  C18  C13   110.33  3.000
 STG  H182  C18  C13   112.89  3.000
 STG  H181  C18  C13   111.97  3.000
 STG  HO1   O19  C17   108.34  3.000
 STG  C21   O20  C3    119.67  3.000
 STG  H21   C21  O27   110.51  3.000
 STG  H21   C21  C22   109.61  3.000
 STG  O27   C21  C22   110.43  3.000
 STG  H21   C21  O20   110.55  3.000
 STG  O27   C21  O20   108.11  3.000
 STG  C22   C21  O20   107.59  3.000
 STG  H22   C22  O28   111.54  3.000
 STG  H22   C22  C23   108.64  3.000
 STG  O28   C22  C23   107.65  3.000
 STG  H22   C22  C21   107.96  3.000
 STG  O28   C22  C21   111.70  3.000
 STG  C23   C22  C21   109.29  3.000
 STG  H23   C23  O29   110.75  3.000
 STG  H23   C23  C24   107.72  3.000
 STG  O29   C23  C24   108.67  3.000
 STG  H23   C23  C22   107.98  3.000
 STG  O29   C23  C22   111.48  3.000
 STG  C24   C23  C22   110.17  3.000
 STG  H24   C24  O30   111.42  3.000
 STG  H24   C24  C25   107.65  3.000
 STG  O30   C24  C25   111.04  3.000
 STG  H24   C24  C23   108.07  3.000
 STG  O30   C24  C23   109.35  3.000
 STG  C25   C24  C23   109.24  3.000
 STG  H25   C25  O27   109.98  3.000
 STG  H25   C25  C26   107.24  3.000
 STG  O27   C25  C26   109.70  3.000
 STG  H25   C25  C24   107.66  3.000
 STG  O27   C25  C24   110.22  3.000
 STG  C26   C25  C24   111.97  3.000
 STG  O32   C26  O31   126.88  3.000
 STG  O32   C26  C25   114.32  3.000
 STG  O31   C26  C25   118.79  3.000
 STG  C25   O27  C21   112.08  3.000
 STG  HO8   O28  C22   108.83  3.000
 STG  HO9   O29  C23   108.12  3.000
 STG  HO3   O30  C24   102.97  3.000
 STG  HO0   O33  C16   108.27  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
 STG  CONST_01  C4   C3   C2   C1    0.00   0.0  0
 STG  CONST_02  C4   C5   C10  C1    0.00   0.0  0
 STG  CONST_03  C5   C10  C1   C2    0.00   0.0  0
 STG  CONST_04  C5   C4   C3   C2    0.00   0.0  0
 STG  CONST_05  C10  C1   C2   C3    0.00   0.0  0
 STG  CONST_06  C10  C5   C4   C3    0.00   0.0  0
 STG  CONST_07  O20  C3   C2   C1  180.00   0.0  0
 STG  CONST_08  O20  C3   C4   C5  180.00   0.0  0
 STG  CONST_09  H4   C4   C3   C2  180.00   0.0  0
 STG  CONST_10  H1   C1   C2   C3  180.00   0.0  0
 STG  CONST_11  H2   C2   C3   C4  180.00   0.0  0
 STG  Var_01    C7   C6   C5   C4  169.27  30.0  1
 STG  Var_02    C8   C7   C6   C5   43.59  30.0  1
 STG  Var_03    C13  C12  C11  C9  -52.45  30.0  1

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
 STG  chir_01  C8   C7   C9   C14  positiv
 STG  chir_02  C9   C8   C10  C11  negativ
 STG  chir_03  C13  C17  C14  C12  positiv
 STG  chir_04  C14  C15  C13  C8   positiv
 STG  chir_05  C16  O33  C17  C15  negativ
 STG  chir_06  C17  O19  C13  C16  positiv
 STG  chir_07  C21  O20  C22  O27  negativ
 STG  chir_08  C22  O28  C21  C23  negativ
 STG  chir_09  C23  O29  C22  C24  positiv
 STG  chir_10  C24  O30  C23  C25  negativ
 STG  chir_11  C25  O27  C24  C26  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
 STG  plan-1  C25  0.020
 STG  plan-1  C26  0.020
 STG  plan-1  O31  0.020
 STG  plan-1  O32  0.020
 STG  plan-2  C1   0.020
 STG  plan-2  C2   0.020
 STG  plan-2  C3   0.020
 STG  plan-2  C4   0.020
 STG  plan-2  C5   0.020
 STG  plan-2  C6   0.020
 STG  plan-2  C9   0.020
 STG  plan-2  C10  0.020
 STG  plan-2  O20  0.020
 STG  plan-2  H1   0.020
 STG  plan-2  H2   0.020
 STG  plan-2  H4   0.020

