# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:16:44 2021
#   Inital geometry file: a 129 line input string
#   Ligand name: (11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
#
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
 TUA  TUA  (11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione  ligand  54  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TUA
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
 TUA  C01   C  C1    0  -0.123   0.9726  -29.5560  11.5683
 TUA  C02   C  C1    0  -0.385   0.2997  -29.2054  12.6644
 TUA  C03   C  C     0   0.395   0.3403  -27.8331  13.1772
 TUA  C04   C  C1    0  -0.467   1.1370  -26.8837  12.4078
 TUA  C05   C  C     0   0.244   1.8108  -27.2275  11.3012
 TUA  C06   C  CH2   0  -0.507   2.6556  -26.2427  10.5625
 TUA  C07   C  CH2   0  -0.417   4.1064  -26.7204  10.5445
 TUA  C08   C  CH1   0  -0.246   4.2562  -28.1543  10.0439
 TUA  C09   C  CH1   0  -0.206   3.3176  -29.1058  10.8129
 TUA  C10   C  CT    0  -0.228   1.8207  -28.6320  10.7544
 TUA  C11   C  CH1   0   0.022   3.5393  -30.5989  10.4923
 TUA  C12   C  CH2   0  -0.424   5.0181  -30.9866  10.5993
 TUA  C13   C  CT    0  -0.093   5.9438  -30.0678   9.8112
 TUA  C14   C  CH1   0  -0.207   5.6889  -28.6238  10.2632
 TUA  C15   C  CH2   0  -0.447   6.8424  -27.8345   9.6473
 TUA  C16   C  CH2   0  -0.473   8.0250  -28.8328   9.6343
 TUA  C17   C  CT    0   0.161   7.4738  -30.1795  10.1549
 TUA  C18   C  CH3   0  -0.679   5.7496  -30.2270   8.2969
 TUA  C19   C  CH3   0  -0.661   1.2114  -28.5857   9.3313
 TUA  C20   C  C     0   0.336   8.1177  -31.3985   9.5157
 TUA  C21   C  CH2   0  -0.228   8.1994  -32.6727  10.3360
 TUA  O01   O  O     0  -0.454  -0.2668  -27.5058  14.1884
 TUA  O02   O  OH1   0  -0.664   3.0558  -30.9847   9.2207
 TUA  O03   O  OH1   0  -0.678   7.7063  -30.3467  11.5373
 TUA  O04   O  O     0  -0.395   8.5672  -31.3865   8.3931
 TUA  O05   O  OH1   0  -0.660   8.5024  -33.7892   9.5531
 TUA  H011  H  H     0   0.275   0.8848  -30.5784  11.2155
 TUA  H021  H  H     0   0.265  -0.3086  -29.9255  13.1985
 TUA  H041  H  H     0   0.251   1.1682  -25.8608  12.7678
 TUA  H072  H  HCH2  0   0.260   2.5881  -25.2601  11.0316
 TUA  H071  H  HCH2  0   0.257   2.2913  -26.1272   9.5372
 TUA  H082  H  HCH2  0   0.223   4.5041  -26.6529  11.5632
 TUA  H081  H  HCH2  0   0.252   4.7016  -26.0439   9.9282
 TUA  H211  H  HCH1  0   0.234   4.0166  -28.1755   8.9752
 TUA  H221  H  HCH1  0   0.238   3.5986  -29.0147  11.8728
 TUA  H231  H  HCH1  0   0.237   3.0255  -31.1781  11.2692
 TUA  H092  H  HCH2  0   0.239   5.1168  -32.0305  10.2868
 TUA  H091  H  HCH2  0   0.236   5.2868  -30.9483  11.6577
 TUA  H111  H  HCH1  0   0.211   5.8159  -28.5944  11.3568
 TUA  H121  H  HCH2  0   0.246   7.0788  -26.9353  10.2160
 TUA  H122  H  HCH2  0   0.234   6.5942  -27.5093   8.6344
 TUA  H132  H  HCH2  0   0.254   8.4276  -28.9418   8.6285
 TUA  H131  H  HCH2  0   0.257   8.8537  -28.5073  10.2654
 TUA  H203  H  HCH3  0   0.252   4.7843  -29.8460   7.9781
 TUA  H202  H  HCH3  0   0.237   6.5094  -29.7026   7.7187
 TUA  H201  H  HCH3  0   0.231   5.7860  -31.2775   8.0049
 TUA  H263  H  HCH3  0   0.247   0.3202  -27.9571   9.3384
 TUA  H261  H  HCH3  0   0.251   1.9018  -28.1767   8.5968
 TUA  H262  H  HCH3  0   0.240   0.9015  -29.5663   8.9791
 TUA  H152  H  HCH2  0   0.253   7.2520  -32.8551  10.8493
 TUA  H151  H  HCH2  0   0.241   8.9461  -32.4996  11.1246
 TUA  H241  H  HOH1  0   0.453   2.1258  -31.2118   9.2944
 TUA  H191  H  HOH1  0   0.458   7.4141  -29.5643  12.0154
 TUA  H171  H  HOH1  0   0.447   9.1019  -33.5123   8.8505

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
 TUA  O04  C20   double  1.209  0.020  1.209
 TUA  C18  C13   single  1.535  0.020  1.535
 TUA  O05  C21   single  1.397  0.020  1.397
 TUA  C20  C21   single  1.518  0.020  1.518
 TUA  C20  C17   single  1.520  0.020  1.520
 TUA  C19  C10   single  1.549  0.020  1.549
 TUA  O02  C11   single  1.414  0.020  1.414
 TUA  C15  C16   single  1.548  0.020  1.548
 TUA  C15  C14   single  1.527  0.020  1.527
 TUA  C16  C17   single  1.545  0.020  1.545
 TUA  C13  C17   single  1.572  0.020  1.572
 TUA  C13  C14   single  1.534  0.020  1.534
 TUA  C13  C12   single  1.524  0.020  1.524
 TUA  C17  O03   single  1.412  0.020  1.412
 TUA  C08  C14   single  1.524  0.020  1.524
 TUA  C08  C07   single  1.526  0.020  1.526
 TUA  C08  C09   single  1.542  0.020  1.542
 TUA  C06  C07   single  1.528  0.020  1.528
 TUA  C06  C05   single  1.493  0.020  1.493
 TUA  C11  C12   single  1.533  0.020  1.533
 TUA  C11  C09   single  1.543  0.020  1.543
 TUA  C10  C09   single  1.571  0.020  1.571
 TUA  C10  C05   single  1.507  0.020  1.507
 TUA  C10  C01   single  1.495  0.020  1.495
 TUA  C05  C04   double  1.340  0.020  1.340
 TUA  C01  C02   double  1.333  0.020  1.333
 TUA  C04  C03   single  1.459  0.020  1.459
 TUA  C02  C03   single  1.465  0.020  1.465
 TUA  C03  O01   double  1.224  0.020  1.224
 TUA  C01  H011  single  0.930  0.020  1.080
 TUA  C02  H021  single  0.930  0.020  1.080
 TUA  C04  H041  single  0.930  0.020  1.080
 TUA  C06  H072  single  0.970  0.020  1.090
 TUA  C06  H071  single  0.970  0.020  1.090
 TUA  C07  H082  single  0.970  0.020  1.090
 TUA  C07  H081  single  0.970  0.020  1.090
 TUA  C08  H211  single  0.970  0.020  1.090
 TUA  C09  H221  single  0.970  0.020  1.090
 TUA  C11  H231  single  0.970  0.020  1.090
 TUA  C12  H092  single  0.970  0.020  1.090
 TUA  C12  H091  single  0.970  0.020  1.090
 TUA  C14  H111  single  0.970  0.020  1.090
 TUA  C15  H121  single  0.970  0.020  1.090
 TUA  C15  H122  single  0.970  0.020  1.090
 TUA  C16  H132  single  0.970  0.020  1.090
 TUA  C16  H131  single  0.970  0.020  1.090
 TUA  C18  H203  single  0.970  0.020  1.090
 TUA  C18  H202  single  0.970  0.020  1.090
 TUA  C18  H201  single  0.970  0.020  1.090
 TUA  C19  H263  single  0.970  0.020  1.090
 TUA  C19  H261  single  0.970  0.020  1.090
 TUA  C19  H262  single  0.970  0.020  1.090
 TUA  C21  H152  single  0.970  0.020  1.090
 TUA  C21  H151  single  0.970  0.020  1.090
 TUA  O02  H241  single  0.850  0.020  0.980
 TUA  O03  H191  single  0.850  0.020  0.980
 TUA  O05  H171  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
 TUA  H011  C01  C10   116.82  3.000
 TUA  H011  C01  C02   118.32  3.000
 TUA  C10   C01  C02   124.84  3.000
 TUA  H021  C02  C03   117.74  3.000
 TUA  H021  C02  C01   120.92  3.000
 TUA  C03   C02  C01   121.33  3.000
 TUA  O01   C03  C04   122.18  3.000
 TUA  O01   C03  C02   121.72  3.000
 TUA  C04   C03  C02   116.11  3.000
 TUA  H041  C04  C05   120.09  3.000
 TUA  H041  C04  C03   117.02  3.000
 TUA  C05   C04  C03   122.89  3.000
 TUA  C10   C05  C06   115.56  3.000
 TUA  C10   C05  C04   122.80  3.000
 TUA  C06   C05  C04   121.58  3.000
 TUA  H071  C06  H072  106.69  3.000
 TUA  H071  C06  C07   109.77  3.000
 TUA  H072  C06  C07   110.21  3.000
 TUA  H071  C06  C05   110.17  3.000
 TUA  H072  C06  C05   110.26  3.000
 TUA  C07   C06  C05   109.69  3.000
 TUA  H081  C07  H082  106.78  3.000
 TUA  H081  C07  C08   110.09  3.000
 TUA  H082  C07  C08   109.10  3.000
 TUA  H081  C07  C06   109.31  3.000
 TUA  H082  C07  C06   108.33  3.000
 TUA  C08   C07  C06   113.01  3.000
 TUA  H211  C08  C14   109.89  3.000
 TUA  H211  C08  C09   109.97  3.000
 TUA  C14   C08  C09   108.09  3.000
 TUA  H211  C08  C07   108.47  3.000
 TUA  C09   C08  C07   110.88  3.000
 TUA  C14   C08  C07   109.55  3.000
 TUA  H221  C09  C11   104.10  3.000
 TUA  H221  C09  C10   104.72  3.000
 TUA  C11   C09  C10   114.89  3.000
 TUA  H221  C09  C08   105.90  3.000
 TUA  C10   C09  C08   112.04  3.000
 TUA  C11   C09  C08   113.95  3.000
 TUA  C19   C10  C09   114.71  3.000
 TUA  C09   C10  C05   105.88  3.000
 TUA  C19   C10  C05   107.63  3.000
 TUA  C05   C10  C01   112.01  3.000
 TUA  C09   C10  C01   109.50  3.000
 TUA  C19   C10  C01   107.19  3.000
 TUA  H231  C11  O02   109.43  3.000
 TUA  H231  C11  C12   105.60  3.000
 TUA  O02   C11  C12   108.89  3.000
 TUA  H231  C11  C09   107.25  3.000
 TUA  C12   C11  C09   111.65  3.000
 TUA  O02   C11  C09   113.69  3.000
 TUA  H091  C12  H092  106.74  3.000
 TUA  H091  C12  C13   109.30  3.000
 TUA  H092  C12  C13   111.89  3.000
 TUA  H091  C12  C11   107.22  3.000
 TUA  H092  C12  C11   107.96  3.000
 TUA  C13   C12  C11   113.42  3.000
 TUA  C18   C13  C17   109.36  3.000
 TUA  C17   C13  C14    99.45  3.000
 TUA  C18   C13  C14   111.54  3.000
 TUA  C14   C13  C12   108.31  3.000
 TUA  C17   C13  C12   115.80  3.000
 TUA  C18   C13  C12   111.76  3.000
 TUA  H111  C14  C15   107.43  3.000
 TUA  H111  C14  C13   107.37  3.000
 TUA  C15   C14  C13   104.01  3.000
 TUA  H111  C14  C08   104.07  3.000
 TUA  C13   C14  C08   113.82  3.000
 TUA  C15   C14  C08   119.53  3.000
 TUA  H122  C15  H121  106.71  3.000
 TUA  H122  C15  C16   110.97  3.000
 TUA  H121  C15  C16   111.77  3.000
 TUA  H122  C15  C14   110.86  3.000
 TUA  H121  C15  C14   112.32  3.000
 TUA  C16   C15  C14   104.31  3.000
 TUA  H131  C16  H132  106.45  3.000
 TUA  H131  C16  C17   109.63  3.000
 TUA  H132  C16  C17   110.84  3.000
 TUA  H131  C16  C15   112.52  3.000
 TUA  H132  C16  C15   110.78  3.000
 TUA  C17   C16  C15   106.67  3.000
 TUA  O03   C17  C20   104.31  3.000
 TUA  O03   C17  C16   111.98  3.000
 TUA  C20   C17  C16   113.97  3.000
 TUA  O03   C17  C13   112.50  3.000
 TUA  C16   C17  C13   102.21  3.000
 TUA  C20   C17  C13   112.17  3.000
 TUA  H201  C18  H202  107.36  3.000
 TUA  H201  C18  H203  106.80  3.000
 TUA  H202  C18  H203  107.18  3.000
 TUA  H201  C18  C13   111.09  3.000
 TUA  H202  C18  C13   112.67  3.000
 TUA  H203  C18  C13   111.45  3.000
 TUA  H262  C19  H261  107.54  3.000
 TUA  H262  C19  H263  106.81  3.000
 TUA  H261  C19  H263  107.84  3.000
 TUA  H262  C19  C10   112.51  3.000
 TUA  H261  C19  C10   112.45  3.000
 TUA  H263  C19  C10   109.43  3.000
 TUA  O04   C20  C21   119.34  3.000
 TUA  C21   C20  C17   117.97  3.000
 TUA  O04   C20  C17   122.69  3.000
 TUA  H151  C21  H152  106.14  3.000
 TUA  H151  C21  O05   112.36  3.000
 TUA  H152  C21  O05   108.54  3.000
 TUA  H151  C21  C20   106.97  3.000
 TUA  H152  C21  C20   110.33  3.000
 TUA  O05   C21  C20   112.32  3.000
 TUA  H241  O02  C11   109.06  3.000
 TUA  H191  O03  C17   109.89  3.000
 TUA  H171  O05  C21   108.28  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
 TUA  Var_01  C06  C05  C04  C03  -177.85   0.0  0
 TUA  Var_02  C04  C03  C02  C01     0.94  30.0  1
 TUA  Var_03  C05  C04  C03  C02    -0.62  30.0  1
 TUA  Var_04  C10  C01  C02  C03     0.01  30.0  1
 TUA  Var_05  C07  C06  C05  C04   119.17  30.0  1
 TUA  Var_06  C08  C07  C06  C05    52.00  30.0  1
 TUA  Var_07  C17  C16  C15  C14     3.72  30.0  1
 TUA  Var_08  O05  C21  C20  C17   165.42  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
 TUA  chir_01  C08  C14  C07  C09  positiv
 TUA  chir_02  C09  C10  C11  C08  negativ
 TUA  chir_03  C10  C09  C05  C01  positiv
 TUA  chir_04  C11  O02  C12  C09  negativ
 TUA  chir_05  C13  C17  C14  C12  positiv
 TUA  chir_06  C14  C15  C13  C08  positiv
 TUA  chir_07  C17  C20  C16  C13  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
 TUA  plan-1  C02   0.020
 TUA  plan-1  C03   0.020
 TUA  plan-1  C04   0.020
 TUA  plan-1  O01   0.020
 TUA  plan-2  C17   0.020
 TUA  plan-2  C20   0.020
 TUA  plan-2  C21   0.020
 TUA  plan-2  O04   0.020
 TUA  plan-3  C03   0.020
 TUA  plan-3  C04   0.020
 TUA  plan-3  C05   0.020
 TUA  plan-3  C06   0.020
 TUA  plan-3  C10   0.020
 TUA  plan-3  H041  0.020

