# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 08:05:44 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: (17beta)-17-hydroxy-17-methylestra-4,9,11-trien-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
#
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
 R18  R18  (17beta)-17-hydroxy-17-methylestra-4,9,11-trien-3-one  ligand  45  21  .  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_R18
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
 R18  C1    C  CH2   0  -0.525   1.6384   0.1626  -2.7131
 R18  C2    C  CH2   0  -0.569   1.5585  -0.8383  -3.8588
 R18  C3    C  C     0   0.395   0.3190  -0.6447  -4.6892
 R18  C4    C  C1    0  -0.466  -0.8693  -0.2336  -3.9576
 R18  C5    C  CR6   0   0.189  -0.8600   0.0803  -2.6402
 R18  C6    C  C     0  -0.519  -2.1452   0.3479  -1.9212
 R18  C7    C  C     0  -0.435  -2.0889  -0.2400  -0.5206
 R18  C8    C  CR16  0  -0.307  -0.9431   0.3971   0.2466
 R18  C9    C  CR6   0   0.098   0.3600   0.3450  -0.5334
 R18  C10   C  CR6   0   0.005   0.3805   0.1804  -1.8831
 R18  C11   C  C1    0  -0.281   1.5891   0.4823   0.2441
 R18  C12   C  C1    0  -0.168   1.6283   0.5274   1.5842
 R18  C13   C  CR5   0  -0.141   0.3844   0.4817   2.4051
 R18  C14   C  CR15  0  -0.228  -0.7081  -0.2344   1.6071
 R18  C15   C  CH2   0  -0.449  -1.8489  -0.3587   2.6110
 R18  C16   C  CH2   0  -0.473  -1.1182  -0.5918   3.9555
 R18  C17   C  CR5   0   0.274   0.4022  -0.3642   3.7004
 R18  C18   C  CH3   0  -0.652   0.0119   1.9374   2.7513
 R18  C27   C  CH3   0  -0.693   1.1327  -1.6955   3.5283
 R18  O83   O  O     0  -0.444   0.2921  -0.8848  -5.8861
 R18  O97   O  OH1   0  -0.679   1.0370   0.3729   4.7244
 R18  H12A  H  HCH2  0   0.258   2.5202  -0.0625  -2.1180
 R18  H11A  H  HCH2  0   0.255   1.7945   1.1644  -3.1291
 R18  H22   H  HCH2  0   0.270   1.5232  -1.8571  -3.4558
 R18  H21   H  HCH2  0   0.266   2.4442  -0.7768  -4.4921
 R18  H4    H  H     0   0.252  -1.8099  -0.2502  -4.4981
 R18  H62   H  H     0   0.257  -2.9864  -0.0502  -2.4902
 R18  H61   H  H     0   0.255  -2.2956   1.4310  -1.8477
 R18  H72   H  H     0   0.228  -1.9515  -1.3247  -0.5759
 R18  H71   H  H     0   0.249  -3.0320  -0.0592  -0.0022
 R18  H8    H  HCR6  0   0.248  -1.2017   1.4562   0.3818
 R18  H11   H  H     0   0.241   2.5257   0.5657  -0.2910
 R18  H12   H  H     0   0.254   2.5831   0.6684   2.0812
 R18  H14   H  HCR5  0   0.238  -0.3435  -1.2488   1.4046
 R18  H152  H  HCH2  0   0.239  -2.5335  -1.1716   2.3669
 R18  H151  H  HCH2  0   0.227  -2.4436   0.5578   2.6388
 R18  H162  H  HCH2  0   0.236  -1.2979  -1.5998   4.3350
 R18  H161  H  HCH2  0   0.241  -1.4754   0.0992   4.7208
 R18  H183  H  HCH3  0   0.232  -0.2502   2.5017   1.8567
 R18  H182  H  HCH3  0   0.236  -0.8287   2.0033   3.4425
 R18  H181  H  HCH3  0   0.241   0.8539   2.4503   3.2147
 R18  H273  H  HCH3  0   0.235   1.0928  -2.2655   4.4604
 R18  H272  H  HCH3  0   0.232   0.6869  -2.3264   2.7604
 R18  H271  H  HCH3  0   0.234   2.1831  -1.5454   3.2725
 R18  H97   H  HOH1  0   0.444   1.0724  -0.1750   5.5151

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
 R18  C1   C2    single  1.523  0.020  1.523
 R18  C1   C10   single  1.507  0.020  1.507
 R18  C1   H12A  single  0.970  0.020  1.090
 R18  C1   H11A  single  0.970  0.020  1.090
 R18  C2   C3    single  1.504  0.020  1.504
 R18  C2   H22   single  0.970  0.020  1.090
 R18  C2   H21   single  0.970  0.020  1.090
 R18  C3   C4    single  1.455  0.020  1.455
 R18  C3   O83   double  1.221  0.020  1.221
 R18  C4   C5    double  1.354  0.020  1.354
 R18  C4   H4    single  0.930  0.020  1.080
 R18  C5   C6    single  1.497  0.020  1.497
 R18  C5   C10   single  1.457  0.020  1.457
 R18  C6   C7    single  1.520  0.020  1.520
 R18  C6   H62   single  0.970  0.020  1.090
 R18  C6   H61   single  0.970  0.020  1.090
 R18  C7   C8    single  1.519  0.020  1.519
 R18  C7   H72   single  0.970  0.020  1.090
 R18  C7   H71   single  0.970  0.020  1.090
 R18  C8   C9    single  1.520  0.020  1.520
 R18  C8   C14   single  1.518  0.020  1.518
 R18  C8   H8    single  0.970  0.020  1.090
 R18  C9   C10   double  1.360  0.020  1.360
 R18  C9   C11   single  1.461  0.020  1.461
 R18  C11  C12   double  1.341  0.020  1.341
 R18  C11  H11   single  0.930  0.020  1.080
 R18  C12  C13   single  1.491  0.020  1.491
 R18  C12  H12   single  0.930  0.020  1.080
 R18  C13  C14   single  1.531  0.020  1.531
 R18  C13  C17   single  1.547  0.020  1.547
 R18  C13  C18   single  1.542  0.020  1.542
 R18  C14  C15   single  1.525  0.020  1.525
 R18  C14  H14   single  0.970  0.020  1.090
 R18  C15  C16   single  1.548  0.020  1.548
 R18  C15  H152  single  0.970  0.020  1.090
 R18  C15  H151  single  0.970  0.020  1.090
 R18  C16  C17   single  1.558  0.020  1.558
 R18  C16  H162  single  0.970  0.020  1.090
 R18  C16  H161  single  0.970  0.020  1.090
 R18  C17  C27   single  1.528  0.020  1.528
 R18  C17  O97   single  1.412  0.020  1.412
 R18  C18  H183  single  0.970  0.020  1.090
 R18  C18  H182  single  0.970  0.020  1.090
 R18  C18  H181  single  0.970  0.020  1.090
 R18  C27  H273  single  0.970  0.020  1.090
 R18  C27  H272  single  0.970  0.020  1.090
 R18  C27  H271  single  0.970  0.020  1.090
 R18  O97  H97   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
 R18  H11A  C1   H12A  106.35  3.000
 R18  H11A  C1   C10   108.49  3.000
 R18  H12A  C1   C10   112.20  3.000
 R18  H11A  C1   C2    108.82  3.000
 R18  H12A  C1   C2    108.55  3.000
 R18  C10   C1   C2    112.22  3.000
 R18  H21   C2   H22   106.98  3.000
 R18  H21   C2   C3    109.96  3.000
 R18  H22   C2   C3    107.21  3.000
 R18  H21   C2   C1    110.92  3.000
 R18  H22   C2   C1    109.63  3.000
 R18  C3    C2   C1    111.95  3.000
 R18  O83   C3   C4    122.04  3.000
 R18  O83   C3   C2    122.27  3.000
 R18  C4    C3   C2    115.58  3.000
 R18  H4    C4   C5    119.61  3.000
 R18  H4    C4   C3    116.96  3.000
 R18  C5    C4   C3    123.30  3.000
 R18  C10   C5   C6    117.99  3.000
 R18  C10   C5   C4    121.82  3.000
 R18  C6    C5   C4    120.19  3.000
 R18  H61   C6   H62   106.85  3.000
 R18  H61   C6   C7    109.00  3.000
 R18  H62   C6   C7    111.60  3.000
 R18  H61   C6   C5    109.07  3.000
 R18  H62   C6   C5    110.27  3.000
 R18  C7    C6   C5    109.98  3.000
 R18  H71   C7   H72   107.25  3.000
 R18  H71   C7   C8    110.03  3.000
 R18  H72   C7   C8    110.27  3.000
 R18  H71   C7   C6    109.98  3.000
 R18  H72   C7   C6    109.96  3.000
 R18  C8    C7   C6    109.34  3.000
 R18  H8    C8   C14   109.09  3.000
 R18  H8    C8   C9    107.34  3.000
 R18  C14   C8   C9    108.24  3.000
 R18  H8    C8   C7    106.79  3.000
 R18  C14   C8   C7    113.26  3.000
 R18  C9    C8   C7    111.92  3.000
 R18  C11   C9   C10   121.80  3.000
 R18  C11   C9   C8    116.43  3.000
 R18  C10   C9   C8    121.77  3.000
 R18  C9    C10  C5    120.75  3.000
 R18  C9    C10  C1    124.10  3.000
 R18  C5    C10  C1    115.07  3.000
 R18  H11   C11  C12   117.79  3.000
 R18  H11   C11  C9    118.19  3.000
 R18  C12   C11  C9    124.02  3.000
 R18  H12   C12  C13   119.05  3.000
 R18  H12   C12  C11   119.17  3.000
 R18  C13   C12  C11   121.64  3.000
 R18  C18   C13  C17   109.33  3.000
 R18  C18   C13  C14   112.72  3.000
 R18  C17   C13  C14   100.89  3.000
 R18  C18   C13  C12   107.23  3.000
 R18  C17   C13  C12   117.91  3.000
 R18  C14   C13  C12   108.83  3.000
 R18  H14   C14  C15   107.15  3.000
 R18  H14   C14  C13   106.96  3.000
 R18  C15   C14  C13   103.23  3.000
 R18  H14   C14  C8    105.70  3.000
 R18  C15   C14  C8    120.54  3.000
 R18  C13   C14  C8    112.53  3.000
 R18  H151  C15  H152  106.81  3.000
 R18  H151  C15  C16   111.17  3.000
 R18  H152  C15  C16   112.25  3.000
 R18  H151  C15  C14   110.82  3.000
 R18  H152  C15  C14   112.53  3.000
 R18  C16   C15  C14   103.36  3.000
 R18  H161  C16  H162  106.67  3.000
 R18  H161  C16  C17   109.98  3.000
 R18  H162  C16  C17   110.63  3.000
 R18  H161  C16  C15   111.06  3.000
 R18  H162  C16  C15   111.29  3.000
 R18  C17   C16  C15   107.24  3.000
 R18  O97   C17  C27   108.75  3.000
 R18  O97   C17  C16   113.33  3.000
 R18  C27   C17  C16   110.95  3.000
 R18  O97   C17  C13   109.08  3.000
 R18  C27   C17  C13   112.80  3.000
 R18  C16   C17  C13   101.87  3.000
 R18  H181  C18  H182  107.33  3.000
 R18  H181  C18  H183  106.94  3.000
 R18  H182  C18  H183  107.68  3.000
 R18  H181  C18  C13   110.69  3.000
 R18  H182  C18  C13   112.68  3.000
 R18  H183  C18  C13   111.26  3.000
 R18  H271  C27  H272  107.96  3.000
 R18  H271  C27  H273  107.85  3.000
 R18  H272  C27  H273  106.51  3.000
 R18  H271  C27  C17   111.50  3.000
 R18  H272  C27  C17   112.85  3.000
 R18  H273  C27  C17   109.92  3.000
 R18  H97   O97  C17   108.36  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
 R18  Var_01  C4   C3   C2   C1   -35.35  30.0  1
 R18  Var_02  C4   C5   C10  C1    10.75  30.0  1
 R18  Var_03  C8   C9   C10  C1   178.09  30.0  1
 R18  Var_04  C5   C10  C1   C2   -40.16  30.0  1
 R18  Var_05  C5   C4   C3   C2     5.93  30.0  1
 R18  Var_06  C10  C1   C2   C3    52.18  30.0  1
 R18  Var_07  C7   C6   C5   C4   141.43  30.0  1
 R18  Var_08  C8   C7   C6   C5    60.01  30.0  1
 R18  Var_09  C12  C11  C9   C8     6.21  30.0  1
 R18  Var_10  C13  C12  C11  C9    -1.95  30.0  1
 R18  Var_11  C17  C16  C15  C14    8.86  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
 R18  chir_01  C8   C7   C9   C14  positiv
 R18  chir_02  C13  C17  C14  C12  positiv
 R18  chir_03  C14  C15  C13  C8   positiv
 R18  chir_04  C17  C27  C16  C13  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
 R18  plan-1  C2   0.020
 R18  plan-1  C3   0.020
 R18  plan-1  C4   0.020
 R18  plan-1  O83  0.020

