# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 13:29:05 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: (5beta,9beta,10alpha,13alpha,14beta)-estrane-3,17-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O
#
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
 ESR  ESR  (5beta,9beta,10alpha,13alpha,14beta)-estrane-3,17-dione  ligand  46  20  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ESR
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
 ESR  C1    C  C     0   0.415   0.1790  -0.2129  -4.6407
 ESR  C2    C  CH2   0  -0.546  -1.0145   0.2333  -3.8419
 ESR  C3    C  CH1   0  -0.234  -0.9413  -0.2193  -2.3794
 ESR  C4    C  CH1   0  -0.206   0.3779   0.2024  -1.7199
 ESR  C5    C  CH2   0  -0.444   1.5513  -0.3425  -2.5344
 ESR  C6    C  CH2   0  -0.555   1.5037   0.0971  -3.9999
 ESR  C10   C  CH2   0  -0.410  -2.1488   0.2929  -1.6058
 ESR  C11   C  CH2   0  -0.423  -2.1111  -0.1527  -0.1528
 ESR  C12   C  CH1   0  -0.215  -0.8109   0.2628   0.5247
 ESR  C13   C  CH1   0  -0.191   0.4161  -0.2535  -0.2536
 ESR  C16   C  CH1   0  -0.199  -0.7135  -0.2587   1.9470
 ESR  C17   C  CT    0  -0.204   0.5547   0.2150   2.6667
 ESR  C19   C  CH2   0  -0.445   1.7259   0.1270   0.4502
 ESR  C24   C  CH2   0  -0.460  -1.8349  -0.0106   2.9567
 ESR  C25   C  CH2   0  -0.567  -1.1848  -0.4320   4.2821
 ESR  C26   C  C     0   0.431   0.3180  -0.3422   4.0539
 ESR  C27   C  CH3   0  -0.666   0.6139   1.7410   2.8591
 ESR  O1    O  O     0  -0.410   0.0802  -0.7624  -5.7169
 ESR  C18   C  CH2   0  -0.404   1.7795  -0.2932   1.9228
 ESR  O26   O  O     0  -0.402   1.1679  -0.6669   4.8484
 ESR  H2C1  H  HCH2  0   0.255  -1.0390   1.3303  -3.8726
 ESR  H2C2  H  HCH2  0   0.256  -1.9329  -0.1231  -4.3130
 ESR  H3    H  HCH1  0   0.223  -0.9776  -1.3180  -2.3624
 ESR  H4    H  HCH1  0   0.207   0.4308   1.3020  -1.7421
 ESR  H5C1  H  HCH2  0   0.250   2.5041  -0.0115  -2.1208
 ESR  H5C2  H  HCH2  0   0.225   1.5521  -1.4365  -2.4776
 ESR  H6C1  H  HCH2  0   0.259   1.6358   1.1848  -4.0461
 ESR  H6C2  H  HCH2  0   0.259   2.3147  -0.3529  -4.5740
 ESR  H101  H  HCH2  0   0.211  -2.1721   1.3879  -1.6572
 ESR  H102  H  HCH2  0   0.230  -3.0681  -0.0573  -2.0838
 ESR  H111  H  HCH2  0   0.235  -2.9637   0.2702   0.3853
 ESR  H112  H  HCH2  0   0.208  -2.2198  -1.2427  -0.0975
 ESR  H12   H  HCH1  0   0.211  -0.7776   1.3613   0.5303
 ESR  H13   H  HCH1  0   0.201   0.3489  -1.3528  -0.2535
 ESR  H16   H  HCH1  0   0.224  -0.6208  -1.3536   1.8626
 ESR  H191  H  HCH2  0   0.216   1.8760   1.2086   0.3643
 ESR  H192  H  HCH2  0   0.241   2.5724  -0.3326  -0.0625
 ESR  H241  H  HCH2  0   0.231  -2.1349   1.0395   2.9743
 ESR  H242  H  HCH2  0   0.249  -2.7283  -0.5939   2.7334
 ESR  H251  H  HCH2  0   0.278  -1.4832   0.1710   5.1422
 ESR  H252  H  HCH2  0   0.277  -1.4267  -1.4689   4.5309
 ESR  H271  H  HCH3  0   0.247   0.6516   2.2723   1.9088
 ESR  H272  H  HCH3  0   0.244  -0.2439   2.1309   3.4090
 ESR  H273  H  HCH3  0   0.243   1.5115   2.0084   3.4192
 ESR  H181  H  HCH2  0   0.231   2.7015   0.0769   2.3786
 ESR  H182  H  HCH2  0   0.226   1.8147  -1.3859   1.9857

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
 ESR  C1   C2    single  1.504  0.020  1.504
 ESR  C1   C6    single  1.504  0.020  1.504
 ESR  C1   O1    double  1.212  0.020  1.212
 ESR  C2   C3    single  1.533  0.020  1.533
 ESR  C2   H2C1  single  0.970  0.020  1.090
 ESR  C2   H2C2  single  0.970  0.020  1.090
 ESR  C3   C4    single  1.534  0.020  1.534
 ESR  C3   C10   single  1.523  0.020  1.523
 ESR  C3   H3    single  0.970  0.020  1.090
 ESR  C4   C5    single  1.529  0.020  1.529
 ESR  C4   C13   single  1.536  0.020  1.536
 ESR  C4   H4    single  0.970  0.020  1.090
 ESR  C5   C6    single  1.531  0.020  1.531
 ESR  C5   H5C1  single  0.970  0.020  1.090
 ESR  C5   H5C2  single  0.970  0.020  1.090
 ESR  C6   H6C1  single  0.970  0.020  1.090
 ESR  C6   H6C2  single  0.970  0.020  1.090
 ESR  C10  C11   single  1.520  0.020  1.520
 ESR  C10  H101  single  0.970  0.020  1.090
 ESR  C10  H102  single  0.970  0.020  1.090
 ESR  C11  C12   single  1.524  0.020  1.524
 ESR  C11  H111  single  0.970  0.020  1.090
 ESR  C11  H112  single  0.970  0.020  1.090
 ESR  C12  C13   single  1.542  0.020  1.542
 ESR  C12  C16   single  1.518  0.020  1.518
 ESR  C12  H12   single  0.970  0.020  1.090
 ESR  C13  C19   single  1.535  0.020  1.535
 ESR  C13  H13   single  0.970  0.020  1.090
 ESR  C16  C17   single  1.533  0.020  1.533
 ESR  C16  C24   single  1.529  0.020  1.529
 ESR  C16  H16   single  0.970  0.020  1.090
 ESR  C17  C26   single  1.514  0.020  1.514
 ESR  C17  C27   single  1.539  0.020  1.539
 ESR  C17  C18   single  1.520  0.020  1.520
 ESR  C19  C18   single  1.532  0.020  1.532
 ESR  C19  H191  single  0.970  0.020  1.090
 ESR  C19  H192  single  0.970  0.020  1.090
 ESR  C24  C25   single  1.535  0.020  1.535
 ESR  C24  H241  single  0.970  0.020  1.090
 ESR  C24  H242  single  0.970  0.020  1.090
 ESR  C25  C26   single  1.523  0.020  1.523
 ESR  C25  H251  single  0.970  0.020  1.090
 ESR  C25  H252  single  0.970  0.020  1.090
 ESR  C26  O26   double  1.208  0.020  1.208
 ESR  C27  H271  single  0.970  0.020  1.090
 ESR  C27  H272  single  0.970  0.020  1.090
 ESR  C27  H273  single  0.970  0.020  1.090
 ESR  C18  H181  single  0.970  0.020  1.090
 ESR  C18  H182  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
 ESR  O1    C1   C6    122.92  3.000
 ESR  O1    C1   C2    122.77  3.000
 ESR  C6    C1   C2    114.31  3.000
 ESR  H2C2  C2   H2C1  107.18  3.000
 ESR  H2C2  C2   C3    110.82  3.000
 ESR  H2C1  C2   C3    108.83  3.000
 ESR  H2C2  C2   C1    109.97  3.000
 ESR  H2C1  C2   C1    107.42  3.000
 ESR  C3    C2   C1    112.41  3.000
 ESR  H3    C3   C10   107.58  3.000
 ESR  H3    C3   C4    107.24  3.000
 ESR  C10   C3   C4    111.78  3.000
 ESR  H3    C3   C2    107.96  3.000
 ESR  C10   C3   C2    110.34  3.000
 ESR  C4    C3   C2    111.73  3.000
 ESR  H4    C4   C13   108.33  3.000
 ESR  H4    C4   C5    107.95  3.000
 ESR  C13   C4   C5    112.56  3.000
 ESR  H4    C4   C3    107.89  3.000
 ESR  C13   C4   C3    110.50  3.000
 ESR  C5    C4   C3    109.45  3.000
 ESR  H5C2  C5   H5C1  106.43  3.000
 ESR  H5C2  C5   C6    109.66  3.000
 ESR  H5C1  C5   C6    107.65  3.000
 ESR  H5C2  C5   C4    109.20  3.000
 ESR  H5C1  C5   C4    111.13  3.000
 ESR  C6    C5   C4    112.57  3.000
 ESR  H6C2  C6   H6C1  107.30  3.000
 ESR  H6C2  C6   C5    111.24  3.000
 ESR  H6C1  C6   C5    108.75  3.000
 ESR  H6C2  C6   C1    110.22  3.000
 ESR  H6C1  C6   C1    107.02  3.000
 ESR  C5    C6   C1    112.10  3.000
 ESR  H102  C10  H101  106.34  3.000
 ESR  H102  C10  C11   110.16  3.000
 ESR  H101  C10  C11   109.76  3.000
 ESR  H102  C10  C3    109.68  3.000
 ESR  H101  C10  C3    109.21  3.000
 ESR  C11   C10  C3    111.55  3.000
 ESR  H112  C11  H111  106.40  3.000
 ESR  H112  C11  C12   109.46  3.000
 ESR  H111  C11  C12   109.94  3.000
 ESR  H112  C11  C10   109.69  3.000
 ESR  H111  C11  C10   109.74  3.000
 ESR  C12   C11  C10   111.48  3.000
 ESR  H12   C12  C16   109.68  3.000
 ESR  H12   C12  C13   108.25  3.000
 ESR  C16   C12  C13   107.87  3.000
 ESR  H12   C12  C11   107.50  3.000
 ESR  C16   C12  C11   112.18  3.000
 ESR  C13   C12  C11   111.30  3.000
 ESR  H13   C13  C19   107.43  3.000
 ESR  H13   C13  C12   106.60  3.000
 ESR  C19   C13  C12   111.38  3.000
 ESR  H13   C13  C4    107.15  3.000
 ESR  C19   C13  C4    112.67  3.000
 ESR  C12   C13  C4    111.26  3.000
 ESR  H16   C16  C24   105.86  3.000
 ESR  H16   C16  C17   105.86  3.000
 ESR  C24   C16  C17   104.27  3.000
 ESR  H16   C16  C12   105.96  3.000
 ESR  C24   C16  C12   121.05  3.000
 ESR  C17   C16  C12   112.75  3.000
 ESR  C18   C17  C27   111.20  3.000
 ESR  C18   C17  C26   116.83  3.000
 ESR  C27   C17  C26   104.86  3.000
 ESR  C18   C17  C16   109.47  3.000
 ESR  C27   C17  C16   113.38  3.000
 ESR  C26   C17  C16   100.78  3.000
 ESR  H192  C19  H191  105.83  3.000
 ESR  H192  C19  C18   107.99  3.000
 ESR  H191  C19  C18   109.96  3.000
 ESR  H192  C19  C13   110.01  3.000
 ESR  H191  C19  C13   109.02  3.000
 ESR  C18   C19  C13   113.74  3.000
 ESR  H242  C24  H241  107.01  3.000
 ESR  H242  C24  C25   112.15  3.000
 ESR  H241  C24  C25   111.48  3.000
 ESR  H242  C24  C16   112.27  3.000
 ESR  H241  C24  C16   111.60  3.000
 ESR  C25   C24  C16   102.42  3.000
 ESR  H252  C25  H251  106.50  3.000
 ESR  H252  C25  C26   107.96  3.000
 ESR  H251  C25  C26   110.80  3.000
 ESR  H252  C25  C24   111.29  3.000
 ESR  H251  C25  C24   114.38  3.000
 ESR  C26   C25  C24   105.80  3.000
 ESR  O26   C26  C25   125.45  3.000
 ESR  O26   C26  C17   126.28  3.000
 ESR  C25   C26  C17   108.27  3.000
 ESR  H273  C27  H272  107.48  3.000
 ESR  H273  C27  H271  107.44  3.000
 ESR  H272  C27  H271  107.02  3.000
 ESR  H273  C27  C17   109.80  3.000
 ESR  H272  C27  C17   112.78  3.000
 ESR  H271  C27  C17   112.08  3.000
 ESR  H182  C18  H181  106.66  3.000
 ESR  H182  C18  C19   109.27  3.000
 ESR  H181  C18  C19   109.72  3.000
 ESR  H182  C18  C17   109.35  3.000
 ESR  H181  C18  C17   111.24  3.000
 ESR  C19   C18  C17   110.51  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
 ESR  Var_01  C4   C5   C6   C1   -52.57  30.0  1
 ESR  Var_02  C5   C6   C1   C2    49.05  30.0  1
 ESR  Var_03  C6   C1   C2   C3   -49.72  30.0  1
 ESR  Var_04  C12  C11  C10  C3    55.24  30.0  1
 ESR  Var_05  C17  C18  C19  C13  -52.56  30.0  1
 ESR  Var_06  C26  C25  C24  C16   21.93  30.0  1
 ESR  Var_07  C24  C25  C26  C17    4.04  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
 ESR  chir_01  C3   C2   C4   C10  negativ
 ESR  chir_02  C4   C13  C5   C3   negativ
 ESR  chir_03  C12  C11  C13  C16  positiv
 ESR  chir_04  C13  C19  C12  C4   negativ
 ESR  chir_05  C16  C12  C17  C24  negativ
 ESR  chir_06  C17  C18  C26  C16  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
 ESR  plan-1  C1   0.020
 ESR  plan-1  C2   0.020
 ESR  plan-1  C6   0.020
 ESR  plan-1  O1   0.020
 ESR  plan-2  C17  0.020
 ESR  plan-2  C25  0.020
 ESR  plan-2  C26  0.020
 ESR  plan-2  O26  0.020

