# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 10:09:43 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (14beta,17alpha)-pregn-4-ene-3,20-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[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
 STR  STR  (14beta,17alpha)-pregn-4-ene-3,20-dione  ligand  53  23  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_STR
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
 STR  C1    C  CH2   0  -0.445   1.6428  -0.2690  -2.8451
 STR  C2    C  CH2   0  -0.575   1.6496  -0.1140  -4.3573
 STR  C3    C  C     0   0.405   0.3510  -0.5719  -4.9589
 STR  O3    O  O     0  -0.441   0.2801  -1.0545  -6.0767
 STR  C4    C  C1    0  -0.464  -0.8415  -0.3423  -4.1470
 STR  C5    C  C     0   0.259  -0.8128   0.1647  -2.9024
 STR  C6    C  CH2   0  -0.511  -2.0921   0.5105  -2.2076
 STR  C7    C  CH2   0  -0.417  -2.1589  -0.0812  -0.8048
 STR  C8    C  CH1   0  -0.241  -0.9436   0.3213   0.0174
 STR  C9    C  CH1   0  -0.182   0.3532  -0.0906  -0.7006
 STR  C10   C  CT    0  -0.148   0.4741   0.4507  -2.1548
 STR  C11   C  CH2   0  -0.447   1.5824   0.2413   0.1523
 STR  C12   C  CH2   0  -0.417   1.5187  -0.3488   1.5633
 STR  C13   C  CT    0  -0.059   0.2343   0.0557   2.2803
 STR  C14   C  CH1   0  -0.174  -0.9550  -0.3382   1.3881
 STR  C15   C  CH2   0  -0.451  -2.1703  -0.1578   2.2922
 STR  C16   C  CH2   0  -0.432  -1.6544  -0.5603   3.6922
 STR  C17   C  CH1   0  -0.347  -0.1337  -0.7691   3.5463
 STR  C18   C  CH3   0  -0.676   0.2515   1.5518   2.6092
 STR  C19   C  CH3   0  -0.671   0.7038   1.9725  -2.1762
 STR  C20   C  C     0   0.406   0.6776  -0.4348   4.7747
 STR  O20   O  O     0  -0.408   0.3102   0.3760   5.5979
 STR  C21   C  CH3   0  -0.778   1.9706  -1.1860   4.9353
 STR  H11   H  HCH2  0   0.238   1.5898  -1.3352  -2.6019
 STR  H12   H  HCH2  0   0.248   2.5918   0.0912  -2.4466
 STR  H21   H  HCH2  0   0.266   2.4792  -0.6642  -4.8041
 STR  H22   H  HCH2  0   0.266   1.7890   0.9367  -4.6373
 STR  H4    H  H     0   0.247  -1.7967  -0.5473  -4.6208
 STR  H61   H  HCH2  0   0.255  -2.9444   0.1876  -2.8075
 STR  H62   H  HCH2  0   0.252  -2.1621   1.6023  -2.1333
 STR  H71   H  HCH2  0   0.219  -2.2181  -1.1735  -0.8682
 STR  H72   H  HCH2  0   0.245  -3.0776   0.2558  -0.3198
 STR  H8    H  HCH1  0   0.217  -0.9654   1.4123   0.1384
 STR  H9    H  HCH1  0   0.216   0.3092  -1.1863  -0.7944
 STR  H111  H  HCH2  0   0.244   2.4891  -0.1291  -0.3299
 STR  H112  H  HCH2  0   0.227   1.7025   1.3254   0.2204
 STR  H121  H  HCH2  0   0.221   1.5696  -1.4421   1.5058
 STR  H122  H  HCH2  0   0.229   2.4038  -0.0220   2.1167
 STR  H14   H  HCH1  0   0.217  -0.8472  -1.4185   1.2053
 STR  H151  H  HCH2  0   0.237  -3.0171  -0.7673   1.9744
 STR  H152  H  HCH2  0   0.223  -2.5111   0.8809   2.2816
 STR  H161  H  HCH2  0   0.240  -2.1283  -1.4752   4.0490
 STR  H162  H  HCH2  0   0.235  -1.8704   0.2125   4.4292
 STR  H17   H  HCH1  0   0.253   0.0696  -1.8179   3.2997
 STR  H181  H  HCH3  0   0.231   1.1286   1.8095   3.2061
 STR  H182  H  HCH3  0   0.237   0.2916   2.1671   1.7114
 STR  H183  H  HCH3  0   0.240  -0.6279   1.8681   3.1710
 STR  H191  H  HCH3  0   0.242   0.6328   2.3677  -3.1900
 STR  H192  H  HCH3  0   0.240  -0.0237   2.5046  -1.5631
 STR  H193  H  HCH3  0   0.243   1.6964   2.2158  -1.7981
 STR  H211  H  HCH3  0   0.256   2.5959  -0.7546   5.7145
 STR  H212  H  HCH3  0   0.270   1.7409  -2.2208   5.2027
 STR  H213  H  HCH3  0   0.262   2.5280  -1.2295   3.9998

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
 STR  C1   C2    single  1.520  0.020  1.520
 STR  C1   C10   single  1.536  0.020  1.536
 STR  C1   H11   single  0.970  0.020  1.090
 STR  C1   H12   single  0.970  0.020  1.090
 STR  C2   C3    single  1.503  0.020  1.503
 STR  C2   H21   single  0.970  0.020  1.090
 STR  C2   H22   single  0.970  0.020  1.090
 STR  C3   O3    double  1.220  0.020  1.220
 STR  C3   C4    single  1.461  0.020  1.461
 STR  C4   C5    double  1.344  0.020  1.344
 STR  C4   H4    single  0.930  0.020  1.080
 STR  C5   C6    single  1.496  0.020  1.496
 STR  C5   C10   single  1.515  0.020  1.515
 STR  C6   C7    single  1.524  0.020  1.524
 STR  C6   H61   single  0.970  0.020  1.090
 STR  C6   H62   single  0.970  0.020  1.090
 STR  C7   C8    single  1.522  0.020  1.522
 STR  C7   H71   single  0.970  0.020  1.090
 STR  C7   H72   single  0.970  0.020  1.090
 STR  C8   C9    single  1.538  0.020  1.538
 STR  C8   C14   single  1.521  0.020  1.521
 STR  C8   H8    single  0.970  0.020  1.090
 STR  C9   C10   single  1.556  0.020  1.556
 STR  C9   C11   single  1.532  0.020  1.532
 STR  C9   H9    single  0.970  0.020  1.090
 STR  C10  C19   single  1.539  0.020  1.539
 STR  C11  C12   single  1.531  0.020  1.531
 STR  C11  H111  single  0.970  0.020  1.090
 STR  C11  H112  single  0.970  0.020  1.090
 STR  C12  C13   single  1.526  0.020  1.526
 STR  C12  H121  single  0.970  0.020  1.090
 STR  C12  H122  single  0.970  0.020  1.090
 STR  C13  C14   single  1.538  0.020  1.538
 STR  C13  C17   single  1.555  0.020  1.555
 STR  C13  C18   single  1.532  0.020  1.532
 STR  C14  C15   single  1.525  0.020  1.525
 STR  C14  H14   single  0.970  0.020  1.090
 STR  C15  C16   single  1.545  0.020  1.545
 STR  C15  H151  single  0.970  0.020  1.090
 STR  C15  H152  single  0.970  0.020  1.090
 STR  C16  C17   single  1.542  0.020  1.542
 STR  C16  H161  single  0.970  0.020  1.090
 STR  C16  H162  single  0.970  0.020  1.090
 STR  C17  C20   single  1.510  0.020  1.510
 STR  C17  H17   single  0.970  0.020  1.090
 STR  C18  H181  single  0.970  0.020  1.090
 STR  C18  H182  single  0.970  0.020  1.090
 STR  C18  H183  single  0.970  0.020  1.090
 STR  C19  H191  single  0.970  0.020  1.090
 STR  C19  H192  single  0.970  0.020  1.090
 STR  C19  H193  single  0.970  0.020  1.090
 STR  C20  O20   double  1.212  0.020  1.212
 STR  C20  C21   single  1.504  0.020  1.504
 STR  C21  H211  single  0.970  0.020  1.090
 STR  C21  H212  single  0.970  0.020  1.090
 STR  C21  H213  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
 STR  H12   C1   H11   106.42  3.000
 STR  H12   C1   C10   110.06  3.000
 STR  H11   C1   C10   108.64  3.000
 STR  H12   C1   C2    109.03  3.000
 STR  H11   C1   C2    108.70  3.000
 STR  C10   C1   C2    113.74  3.000
 STR  H22   C2   H21   106.38  3.000
 STR  H22   C2   C3    107.44  3.000
 STR  H21   C2   C3    109.85  3.000
 STR  H22   C2   C1    110.63  3.000
 STR  H21   C2   C1    111.05  3.000
 STR  C3    C2   C1    111.30  3.000
 STR  C4    C3   O3    121.61  3.000
 STR  C4    C3   C2    115.79  3.000
 STR  O3    C3   C2    122.53  3.000
 STR  H4    C4   C5    119.61  3.000
 STR  H4    C4   C3    116.48  3.000
 STR  C5    C4   C3    123.81  3.000
 STR  C10   C5   C6    116.96  3.000
 STR  C10   C5   C4    123.10  3.000
 STR  C6    C5   C4    119.92  3.000
 STR  H62   C6   H61   106.38  3.000
 STR  H62   C6   C7    108.75  3.000
 STR  H61   C6   C7    110.92  3.000
 STR  H62   C6   C5    108.43  3.000
 STR  H61   C6   C5    110.13  3.000
 STR  C7    C6   C5    112.04  3.000
 STR  H72   C7   H71   106.72  3.000
 STR  H72   C7   C8    110.51  3.000
 STR  H71   C7   C8    109.76  3.000
 STR  H72   C7   C6    109.02  3.000
 STR  H71   C7   C6    109.64  3.000
 STR  C8    C7   C6    111.08  3.000
 STR  H8    C8   C14   109.35  3.000
 STR  H8    C8   C9    109.53  3.000
 STR  C14   C8   C9    108.10  3.000
 STR  H8    C8   C7    107.85  3.000
 STR  C14   C8   C7    111.49  3.000
 STR  C9    C8   C7    110.51  3.000
 STR  H9    C9   C11   107.17  3.000
 STR  H9    C9   C10   105.65  3.000
 STR  C11   C9   C10   112.48  3.000
 STR  H9    C9   C8    105.82  3.000
 STR  C11   C9   C8    111.00  3.000
 STR  C10   C9   C8    114.10  3.000
 STR  C19   C10  C9    111.62  3.000
 STR  C19   C10  C5    107.85  3.000
 STR  C9    C10  C5    109.23  3.000
 STR  C19   C10  C1    110.08  3.000
 STR  C9    C10  C1    108.42  3.000
 STR  C5    C10  C1    109.63  3.000
 STR  H112  C11  H111  105.83  3.000
 STR  H112  C11  C12   109.24  3.000
 STR  H111  C11  C12   108.12  3.000
 STR  H112  C11  C9    109.73  3.000
 STR  H111  C11  C9    110.30  3.000
 STR  C12   C11  C9    113.34  3.000
 STR  H122  C12  H121  106.68  3.000
 STR  H122  C12  C13   111.37  3.000
 STR  H121  C12  C13   109.15  3.000
 STR  H122  C12  C11   108.52  3.000
 STR  H121  C12  C11   109.53  3.000
 STR  C13   C12  C11   111.47  3.000
 STR  C18   C13  C17   110.24  3.000
 STR  C18   C13  C14   112.54  3.000
 STR  C17   C13  C14    98.83  3.000
 STR  C18   C13  C12   110.51  3.000
 STR  C17   C13  C12   116.18  3.000
 STR  C14   C13  C12   108.09  3.000
 STR  H14   C14  C15   107.00  3.000
 STR  H14   C14  C13   105.78  3.000
 STR  C15   C14  C13   104.00  3.000
 STR  H14   C14  C8    105.97  3.000
 STR  C15   C14  C8    119.26  3.000
 STR  C13   C14  C8    113.95  3.000
 STR  H152  C15  H151  106.63  3.000
 STR  H152  C15  C16   111.12  3.000
 STR  H151  C15  C16   112.19  3.000
 STR  H152  C15  C14   110.79  3.000
 STR  H151  C15  C14   112.32  3.000
 STR  C16   C15  C14   103.89  3.000
 STR  H162  C16  H161  106.72  3.000
 STR  H162  C16  C17   110.83  3.000
 STR  H161  C16  C17   110.25  3.000
 STR  H162  C16  C15   111.21  3.000
 STR  H161  C16  C15   111.71  3.000
 STR  C17   C16  C15   106.19  3.000
 STR  H17   C17  C20   107.17  3.000
 STR  H17   C17  C16   109.49  3.000
 STR  C20   C17  C16   115.03  3.000
 STR  H17   C17  C13   106.29  3.000
 STR  C20   C17  C13   114.70  3.000
 STR  C16   C17  C13   103.80  3.000
 STR  H183  C18  H182  106.88  3.000
 STR  H183  C18  H181  107.32  3.000
 STR  H182  C18  H181  106.73  3.000
 STR  H183  C18  C13   112.63  3.000
 STR  H182  C18  C13   112.04  3.000
 STR  H181  C18  C13   110.91  3.000
 STR  H193  C19  H192  107.69  3.000
 STR  H193  C19  H191  107.52  3.000
 STR  H192  C19  H191  107.61  3.000
 STR  H193  C19  C10   110.60  3.000
 STR  H192  C19  C10   112.04  3.000
 STR  H191  C19  C10   111.19  3.000
 STR  C21   C20  O20   121.47  3.000
 STR  C21   C20  C17   116.00  3.000
 STR  O20   C20  C17   122.53  3.000
 STR  H213  C21  H212  106.24  3.000
 STR  H213  C21  H211  109.66  3.000
 STR  H212  C21  H211  108.71  3.000
 STR  H213  C21  C20   111.59  3.000
 STR  H212  C21  C20   108.57  3.000
 STR  H211  C21  C20   111.87  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
 STR  Var_01  C4    C3   C2   C1    33.62  30.0  1
 STR  Var_02  C5    C4   C3   C2    -4.13  30.0  1
 STR  Var_03  C10   C1   C2   C3   -55.66  30.0  1
 STR  Var_04  C6    C5   C4   C3   173.00  30.0  1
 STR  Var_05  C7    C6   C5   C4   130.12  30.0  1
 STR  Var_06  C8    C7   C6   C5    54.21  30.0  1
 STR  Var_07  C13   C12  C11  C9   -54.07  30.0  1
 STR  Var_08  C17   C16  C15  C14    7.24  30.0  1
 STR  Var_09  H211  C21  C20  C17  168.02  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
 STR  chir_01  C8   C7   C9   C14  positiv
 STR  chir_02  C9   C11  C10  C8   positiv
 STR  chir_03  C10  C9   C5   C1   positiv
 STR  chir_04  C13  C17  C14  C12  positiv
 STR  chir_05  C14  C15  C13  C8   positiv
 STR  chir_06  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
 STR  plan-1  C2   0.020
 STR  plan-1  C3   0.020
 STR  plan-1  O3   0.020
 STR  plan-1  C4   0.020
 STR  plan-2  C17  0.020
 STR  plan-2  C20  0.020
 STR  plan-2  O20  0.020
 STR  plan-2  C21  0.020

