# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 18:09:24 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: (6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C=C14
#
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
 G29  G29  (6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione  ligand  54  26  .  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_G29
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
 G29  O1   O  O     0  -0.445  -3.7689  -3.7659   1.0910
 G29  C3   C  C     0   0.399  -2.9272  -3.0290   0.5973
 G29  C2   C  C1    0  -0.388  -2.1475  -3.4087  -0.5785
 G29  C1   C  C1    0  -0.108  -1.2470  -2.5779  -1.1058
 G29  C10  C  CT    0  -0.229  -0.9361  -1.2008  -0.6072
 G29  C19  C  CH3   0  -0.667  -1.2995  -0.2472  -1.7690
 G29  C9   C  CH1   0  -0.188   0.5848  -1.1173  -0.2382
 G29  C11  C  CH2   0  -0.458   1.5098  -1.3949  -1.4330
 G29  C12  C  CH2   0  -0.405   2.9956  -1.3496  -1.0622
 G29  C4   C  C1    0  -0.457  -2.6311  -1.7104   1.1584
 G29  C5   C  C     0   0.212  -1.7311  -0.8710   0.6313
 G29  C6   C  CH1   0  -0.005  -1.4122   0.4068   1.3731
 G29  O    O  O2    0  -0.487  -1.7243   1.5745   0.6435
 G29  C23  C  CH2   0  -0.314  -3.1098   1.7709   0.4711
 G29  C24  C  CSP   0   0.082  -3.3307   3.0673  -0.1550
 G29  C25  C  CSP   0  -0.000  -3.5358   4.1381  -0.6626
 G29  C26  C  CH3   0  -0.817  -3.7813   5.4351  -1.2726
 G29  C7   C  CH2   0  -0.454   0.0723   0.4336   1.6915
 G29  C8   C  CH1   0  -0.244   0.9373   0.2153   0.4575
 G29  C14  C  CH1   0  -0.200   2.4118   0.1669   0.8244
 G29  C13  C  CT    0  -0.207   3.3198  -0.0233  -0.3956
 G29  C18  C  CH3   0  -0.669   3.2436   1.1350  -1.4086
 G29  C15  C  CH2   0  -0.461   3.0549   1.3233   1.5925
 G29  C16  C  CH2   0  -0.568   4.5535   1.0198   1.4565
 G29  C17  C  C     0   0.433   4.6866   0.1171   0.2388
 G29  O2   O  O     0  -0.399   5.7100  -0.3904  -0.1523
 G29  H1   H  H     0   0.265  -2.3305  -4.3830  -1.0159
 G29  H2   H  H     0   0.281  -0.7157  -2.8930  -1.9962
 G29  H3   H  HCH3  0   0.248  -2.3787  -0.2333  -1.9221
 G29  H4   H  HCH3  0   0.257  -0.9700   0.7730  -1.5909
 G29  H5   H  HCH3  0   0.249  -0.8438  -0.5899  -2.6973
 G29  H6   H  HCH1  0   0.236   0.7570  -1.9089   0.5051
 G29  H7   H  HCH2  0   0.250   1.2958  -2.3760  -1.8586
 G29  H8   H  HCH2  0   0.234   1.3147  -0.6693  -2.2265
 G29  H9   H  HCH2  0   0.232   3.2252  -2.1706  -0.3756
 G29  H10  H  HCH2  0   0.238   3.6020  -1.5056  -1.9576
 G29  H11  H  H     0   0.260  -3.1638  -1.4363   2.0631
 G29  H12  H  HCH1  0   0.246  -1.9829   0.4049   2.3132
 G29  H13  H  HCH2  0   0.242  -3.5570   0.9833  -0.1488
 G29  H14  H  HCH2  0   0.247  -3.6311   1.7378   1.4382
 G29  H15  H  HCH3  0   0.269  -4.8319   5.7108  -1.1813
 G29  H16  H  HCH3  0   0.269  -3.1891   6.2131  -0.7909
 G29  H17  H  HCH3  0   0.267  -3.5296   5.4284  -2.3330
 G29  H18  H  HCH2  0   0.259   0.3155   1.3833   2.1740
 G29  H19  H  HCH2  0   0.241   0.2738  -0.3549   2.4236
 G29  H20  H  HCH1  0   0.235   0.7739   1.0448  -0.2387
 G29  H21  H  HCH1  0   0.232   2.5438  -0.7310   1.4491
 G29  H22  H  HCH3  0   0.247   2.2509   1.2317  -1.8447
 G29  H23  H  HCH3  0   0.247   3.4991   2.1009  -0.9713
 G29  H24  H  HCH3  0   0.247   3.9435   0.9514  -2.2252
 G29  H25  H  HCH2  0   0.235   2.7981   2.2870   1.1475
 G29  H26  H  HCH2  0   0.252   2.7432   1.3594   2.6359
 G29  H27  H  HCH2  0   0.280   5.1870   1.9032   1.3550
 G29  H28  H  HCH2  0   0.280   4.9266   0.4715   2.3260

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
 G29  O2   C17  double  1.207  0.020  1.207
 G29  C12  C11  single  1.532  0.020  1.532
 G29  C12  C13  single  1.519  0.020  1.519
 G29  C18  C13  single  1.541  0.020  1.541
 G29  C11  C9   single  1.536  0.020  1.536
 G29  C17  C13  single  1.513  0.020  1.513
 G29  C17  C16  single  1.522  0.020  1.522
 G29  C13  C14  single  1.533  0.020  1.533
 G29  C1   C10  single  1.497  0.020  1.497
 G29  C1   C2   double  1.334  0.020  1.334
 G29  C19  C10  single  1.546  0.020  1.546
 G29  C16  C15  single  1.535  0.020  1.535
 G29  C9   C10  single  1.567  0.020  1.567
 G29  C9   C8   single  1.544  0.020  1.544
 G29  C14  C8   single  1.520  0.020  1.520
 G29  C14  C15  single  1.530  0.020  1.530
 G29  C10  C5   single  1.508  0.020  1.508
 G29  C2   C3   single  1.461  0.020  1.461
 G29  C8   C7   single  1.523  0.020  1.523
 G29  C3   O1   double  1.223  0.020  1.223
 G29  C3   C4   single  1.463  0.020  1.463
 G29  C5   C4   double  1.339  0.020  1.339
 G29  C5   C6   single  1.512  0.020  1.512
 G29  C7   C6   single  1.518  0.020  1.518
 G29  C6   O    single  1.412  0.020  1.412
 G29  O    C23  single  1.410  0.020  1.410
 G29  C23  C24  single  1.457  0.020  1.457
 G29  C24  C25  triple  1.203  0.020  1.203
 G29  C25  C26  single  1.454  0.020  1.454
 G29  C2   H1   single  0.930  0.020  1.080
 G29  C1   H2   single  0.930  0.020  1.080
 G29  C19  H3   single  0.970  0.020  1.090
 G29  C19  H4   single  0.970  0.020  1.090
 G29  C19  H5   single  0.970  0.020  1.090
 G29  C9   H6   single  0.970  0.020  1.090
 G29  C11  H7   single  0.970  0.020  1.090
 G29  C11  H8   single  0.970  0.020  1.090
 G29  C12  H9   single  0.970  0.020  1.090
 G29  C12  H10  single  0.970  0.020  1.090
 G29  C4   H11  single  0.930  0.020  1.080
 G29  C6   H12  single  0.970  0.020  1.090
 G29  C23  H13  single  0.970  0.020  1.090
 G29  C23  H14  single  0.970  0.020  1.090
 G29  C26  H15  single  0.970  0.020  1.090
 G29  C26  H16  single  0.970  0.020  1.090
 G29  C26  H17  single  0.970  0.020  1.090
 G29  C7   H18  single  0.970  0.020  1.090
 G29  C7   H19  single  0.970  0.020  1.090
 G29  C8   H20  single  0.970  0.020  1.090
 G29  C14  H21  single  0.970  0.020  1.090
 G29  C18  H22  single  0.970  0.020  1.090
 G29  C18  H23  single  0.970  0.020  1.090
 G29  C18  H24  single  0.970  0.020  1.090
 G29  C15  H25  single  0.970  0.020  1.090
 G29  C15  H26  single  0.970  0.020  1.090
 G29  C16  H27  single  0.970  0.020  1.090
 G29  C16  H28  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
 G29  C4   C3   C2   115.77  3.000
 G29  C4   C3   O1   121.84  3.000
 G29  C2   C3   O1   122.39  3.000
 G29  H1   C2   C1   120.96  3.000
 G29  H1   C2   C3   117.93  3.000
 G29  C1   C2   C3   121.10  3.000
 G29  H2   C1   C10  116.06  3.000
 G29  H2   C1   C2   118.34  3.000
 G29  C10  C1   C2   125.55  3.000
 G29  C5   C10  C9   107.85  3.000
 G29  C5   C10  C19  110.99  3.000
 G29  C9   C10  C19  111.84  3.000
 G29  C5   C10  C1   111.42  3.000
 G29  C9   C10  C1   109.21  3.000
 G29  C19  C10  C1   105.55  3.000
 G29  H5   C19  H4   107.94  3.000
 G29  H5   C19  H3   107.37  3.000
 G29  H4   C19  H3   108.13  3.000
 G29  H5   C19  C10  110.36  3.000
 G29  H4   C19  C10  112.62  3.000
 G29  H3   C19  C10  110.25  3.000
 G29  H6   C9   C8   106.32  3.000
 G29  H6   C9   C11  107.54  3.000
 G29  C8   C9   C11  111.65  3.000
 G29  H6   C9   C10  105.83  3.000
 G29  C8   C9   C10  111.94  3.000
 G29  C11  C9   C10  113.05  3.000
 G29  H8   C11  H7   106.20  3.000
 G29  H8   C11  C12  109.22  3.000
 G29  H7   C11  C12  108.13  3.000
 G29  H8   C11  C9   109.71  3.000
 G29  H7   C11  C9   110.36  3.000
 G29  C12  C11  C9   112.98  3.000
 G29  H10  C12  H9   106.89  3.000
 G29  H10  C12  C13  111.45  3.000
 G29  H9   C12  C13  109.55  3.000
 G29  H10  C12  C11  109.62  3.000
 G29  H9   C12  C11  109.46  3.000
 G29  C13  C12  C11  109.81  3.000
 G29  H11  C4   C5   120.00  3.000
 G29  H11  C4   C3   116.61  3.000
 G29  C5   C4   C3   123.37  3.000
 G29  C6   C5   C4   118.59  3.000
 G29  C6   C5   C10  118.47  3.000
 G29  C4   C5   C10  122.72  3.000
 G29  H12  C6   C7   109.15  3.000
 G29  H12  C6   O    109.18  3.000
 G29  C7   C6   O    108.05  3.000
 G29  H12  C6   C5   107.97  3.000
 G29  O    C6   C5   113.51  3.000
 G29  C7   C6   C5   108.91  3.000
 G29  C23  O    C6   113.30  3.000
 G29  H14  C23  H13  106.39  3.000
 G29  H14  C23  C24  109.45  3.000
 G29  H13  C23  C24  109.52  3.000
 G29  H14  C23  O    110.75  3.000
 G29  H13  C23  O    111.69  3.000
 G29  C24  C23  O    109.00  3.000
 G29  C25  C24  C23  180.00  3.000
 G29  C26  C25  C24  180.00  3.000
 G29  H17  C26  H16  107.99  3.000
 G29  H17  C26  H15  107.79  3.000
 G29  H16  C26  H15  107.83  3.000
 G29  H17  C26  C25  111.32  3.000
 G29  H16  C26  C25  111.07  3.000
 G29  H15  C26  C25  110.68  3.000
 G29  H19  C7   H18  106.85  3.000
 G29  H19  C7   C8   109.52  3.000
 G29  H18  C7   C8   110.85  3.000
 G29  H19  C7   C6   107.91  3.000
 G29  H18  C7   C6   109.00  3.000
 G29  C8   C7   C6   112.51  3.000
 G29  H20  C8   C14  108.80  3.000
 G29  H20  C8   C7   108.77  3.000
 G29  C14  C8   C7   111.10  3.000
 G29  H20  C8   C9   109.46  3.000
 G29  C7   C8   C9   111.05  3.000
 G29  C14  C8   C9   107.62  3.000
 G29  H21  C14  C15  106.32  3.000
 G29  H21  C14  C13  106.21  3.000
 G29  C15  C14  C13  104.15  3.000
 G29  H21  C14  C8   106.20  3.000
 G29  C15  C14  C8   120.32  3.000
 G29  C13  C14  C8   112.73  3.000
 G29  C17  C13  C18  104.51  3.000
 G29  C17  C13  C14  100.94  3.000
 G29  C18  C13  C14  113.63  3.000
 G29  C14  C13  C12  109.34  3.000
 G29  C17  C13  C12  117.23  3.000
 G29  C18  C13  C12  110.93  3.000
 G29  H24  C18  H23  107.39  3.000
 G29  H24  C18  H22  107.46  3.000
 G29  H23  C18  H22  107.20  3.000
 G29  H24  C18  C13  109.50  3.000
 G29  H23  C18  C13  112.99  3.000
 G29  H22  C18  C13  112.04  3.000
 G29  H26  C15  H25  107.08  3.000
 G29  H26  C15  C16  111.76  3.000
 G29  H25  C15  C16  111.59  3.000
 G29  H26  C15  C14  112.68  3.000
 G29  H25  C15  C14  111.32  3.000
 G29  C16  C15  C14  102.50  3.000
 G29  H28  C16  H27  106.37  3.000
 G29  H28  C16  C17  108.00  3.000
 G29  H27  C16  C17  110.78  3.000
 G29  H28  C16  C15  111.21  3.000
 G29  H27  C16  C15  114.50  3.000
 G29  C17  C16  C15  105.87  3.000
 G29  O2   C17  C16  125.64  3.000
 G29  C16  C17  C13  108.15  3.000
 G29  O2   C17  C13  126.21  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
 G29  Var_01  C10  C1   C2   C3     -0.91  30.0  1
 G29  Var_02  C10  C5   C4   C3      0.47  30.0  1
 G29  Var_03  C5   C4   C3   C2      1.51  30.0  1
 G29  Var_04  C4   C3   C2   C1     -1.30  30.0  1
 G29  Var_05  C13  C12  C11  C9    -54.52  30.0  1
 G29  Var_06  C17  C16  C15  C14    21.69  30.0  1
 G29  Var_07  C15  C16  C17  C13     4.29  30.0  1
 G29  Var_08  C24  C23  O    C6    173.64  30.0  3
 G29  Var_09  H15  C26  C25  C24  -109.43  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
 G29  chir_01  C10  C1   C9   C5   positiv
 G29  chir_02  C9   C11  C10  C8   positiv
 G29  chir_03  C6   O    C7   C5   positiv
 G29  chir_04  C8   C7   C14  C9   negativ
 G29  chir_05  C14  C15  C8   C13  negativ
 G29  chir_06  C13  C12  C17  C14  positiv

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
 G29  plan-1  O1   0.020
 G29  plan-1  C3   0.020
 G29  plan-1  C2   0.020
 G29  plan-1  C4   0.020
 G29  plan-2  C13  0.020
 G29  plan-2  C16  0.020
 G29  plan-2  C17  0.020
 G29  plan-2  O2   0.020

