# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 03:43:49 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: (14beta)-21-hydroxypregn-4-ene-3,20-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=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
 1CA  1CA  (14beta)-21-hydroxypregn-4-ene-3,20-dione  ligand  54  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1CA
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
 1CA  C1    C  CH2   0  -0.446   3.0011   1.7319   0.2916
 1CA  C2    C  CH2   0  -0.574   4.5120   1.8383   0.1593
 1CA  C3    C  C     0   0.405   5.1913   0.5773   0.6135
 1CA  C4    C  C1    0  -0.463   4.4649  -0.6632   0.3560
 1CA  C5    C  C     0   0.260   3.2281  -0.7104  -0.1685
 1CA  C6    C  CH2   0  -0.512   2.6253  -2.0275  -0.5434
 1CA  C7    C  CH2   0  -0.417   1.2242  -2.1987   0.0302
 1CA  C8    C  CH1   0  -0.242   0.3242  -1.0353  -0.3614
 1CA  C9    C  CH1   0  -0.181   0.9512   0.2992   0.0795
 1CA  C10   C  CT    0  -0.150   2.3986   0.5271  -0.4471
 1CA  C11   C  CH2   0  -0.447   0.0206   1.4774  -0.2321
 1CA  C12   C  CH2   0  -0.420  -1.3808   1.3071   0.3587
 1CA  C13   C  CT    0  -0.053  -2.0085  -0.0101  -0.0814
 1CA  C14   C  CH1   0  -0.176  -1.0455  -1.1497   0.2902
 1CA  C15   C  CH2   0  -0.450  -1.8721  -2.4142   0.0748
 1CA  C16   C  CH2   0  -0.430  -3.3064  -1.9955   0.4729
 1CA  C17   C  CH1   0  -0.366  -3.2493  -0.4768   0.7313
 1CA  C18   C  CH3   0  -0.678  -2.3318   0.0201  -1.5787
 1CA  C19   C  CH3   0  -0.669   2.4186   0.7730  -1.9656
 1CA  C20   C  C     0   0.383  -4.5221   0.2679   0.4249
 1CA  C21   C  CH2   0  -0.257  -4.7713   1.4745   1.2950
 1CA  O3    O  O     0  -0.441   6.3038   0.5750   1.1135
 1CA  O20   O  O     0  -0.399  -5.2996  -0.0611  -0.4406
 1CA  O21   O  OH1   0  -0.659  -5.8933   2.1728   0.8492
 1CA  H11   H  HCH2  0   0.239   2.7465   1.6549   1.3536
 1CA  H12   H  HCH2  0   0.249   2.5467   2.6563  -0.0674
 1CA  H21   H  HCH2  0   0.266   4.8957   2.6895   0.7242
 1CA  H22   H  HCH2  0   0.265   4.7980   2.0061  -0.8854
 1CA  H4    H  H     0   0.247   4.9988  -1.5880   0.5532
 1CA  H61   H  HCH2  0   0.255   3.2783  -2.8427  -0.2278
 1CA  H62   H  HCH2  0   0.252   2.5669  -2.0833  -1.6370
 1CA  H71   H  HCH2  0   0.220   1.2800  -2.2693   1.1223
 1CA  H72   H  HCH2  0   0.245   0.8063  -3.1437  -0.3240
 1CA  H8    H  HCH1  0   0.218   0.2095  -1.0472  -1.4529
 1CA  H9    H  HCH1  0   0.216   1.0402   0.2384   1.1750
 1CA  H111  H  HCH2  0   0.227  -0.0588   1.6104  -1.3139
 1CA  H112  H  HCH2  0   0.245   0.4435   2.4072   0.1529
 1CA  H121  H  HCH2  0   0.229  -1.9955   2.1619   0.0603
 1CA  H122  H  HCH2  0   0.222  -1.3193   1.3296   1.4529
 1CA  H14   H  HCH1  0   0.218  -0.8743  -1.0553   1.3736
 1CA  H151  H  HCH2  0   0.224  -1.8315  -2.7305  -0.9707
 1CA  H152  H  HCH2  0   0.238  -1.5100  -3.2535   0.6693
 1CA  H161  H  HCH2  0   0.236  -4.0186  -2.2257  -0.3191
 1CA  H162  H  HCH2  0   0.243  -3.6492  -2.5189   1.3658
 1CA  H17   H  HCH1  0   0.254  -3.0111  -0.2986   1.7869
 1CA  H181  H  HCH3  0   0.238  -1.4350   0.1279  -2.1869
 1CA  H182  H  HCH3  0   0.241  -2.8367  -0.8856  -1.9158
 1CA  H183  H  HCH3  0   0.233  -2.9817   0.8630  -1.8211
 1CA  H191  H  HCH3  0   0.242   3.4409   0.8124  -2.3440
 1CA  H192  H  HCH3  0   0.239   1.8970  -0.0109  -2.5152
 1CA  H193  H  HCH3  0   0.243   1.9435   1.7227  -2.2102
 1CA  H211  H  HCH2  0   0.241  -4.8804   1.0972   2.3239
 1CA  H212  H  HCH2  0   0.237  -3.8571   2.0863   1.3033
 1CA  HO    H  HOH1  0   0.462  -6.0454   2.9050   1.4532

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
 1CA  C1   C2    single  1.520  0.020  1.520
 1CA  C1   C10   single  1.536  0.020  1.536
 1CA  C1   H11   single  0.970  0.020  1.090
 1CA  C1   H12   single  0.970  0.020  1.090
 1CA  C2   C3    single  1.503  0.020  1.503
 1CA  C2   H21   single  0.970  0.020  1.090
 1CA  C2   H22   single  0.970  0.020  1.090
 1CA  C3   C4    single  1.460  0.020  1.460
 1CA  C3   O3    double  1.220  0.020  1.220
 1CA  C4   C5    double  1.344  0.020  1.344
 1CA  C4   H4    single  0.930  0.020  1.080
 1CA  C5   C6    single  1.496  0.020  1.496
 1CA  C5   C10   single  1.516  0.020  1.516
 1CA  C6   C7    single  1.524  0.020  1.524
 1CA  C6   H61   single  0.970  0.020  1.090
 1CA  C6   H62   single  0.970  0.020  1.090
 1CA  C7   C8    single  1.522  0.020  1.522
 1CA  C7   H71   single  0.970  0.020  1.090
 1CA  C7   H72   single  0.970  0.020  1.090
 1CA  C8   C9    single  1.539  0.020  1.539
 1CA  C8   C14   single  1.521  0.020  1.521
 1CA  C8   H8    single  0.970  0.020  1.090
 1CA  C9   C10   single  1.557  0.020  1.557
 1CA  C9   C11   single  1.533  0.020  1.533
 1CA  C9   H9    single  0.970  0.020  1.090
 1CA  C10  C19   single  1.538  0.020  1.538
 1CA  C11  C12   single  1.530  0.020  1.530
 1CA  C11  H111  single  0.970  0.020  1.090
 1CA  C11  H112  single  0.970  0.020  1.090
 1CA  C12  C13   single  1.524  0.020  1.524
 1CA  C12  H121  single  0.970  0.020  1.090
 1CA  C12  H122  single  0.970  0.020  1.090
 1CA  C13  C14   single  1.538  0.020  1.538
 1CA  C13  C17   single  1.555  0.020  1.555
 1CA  C13  C18   single  1.532  0.020  1.532
 1CA  C14  C15   single  1.526  0.020  1.526
 1CA  C14  H14   single  0.970  0.020  1.090
 1CA  C15  C16   single  1.546  0.020  1.546
 1CA  C15  H151  single  0.970  0.020  1.090
 1CA  C15  H152  single  0.970  0.020  1.090
 1CA  C16  C17   single  1.542  0.020  1.542
 1CA  C16  H161  single  0.970  0.020  1.090
 1CA  C16  H162  single  0.970  0.020  1.090
 1CA  C17  C20   single  1.506  0.020  1.506
 1CA  C17  H17   single  0.970  0.020  1.090
 1CA  C18  H181  single  0.970  0.020  1.090
 1CA  C18  H182  single  0.970  0.020  1.090
 1CA  C18  H183  single  0.970  0.020  1.090
 1CA  C19  H191  single  0.970  0.020  1.090
 1CA  C19  H192  single  0.970  0.020  1.090
 1CA  C19  H193  single  0.970  0.020  1.090
 1CA  C20  C21   single  1.508  0.020  1.508
 1CA  C20  O20   double  1.209  0.020  1.209
 1CA  C21  O21   single  1.395  0.020  1.395
 1CA  C21  H211  single  0.970  0.020  1.090
 1CA  C21  H212  single  0.970  0.020  1.090
 1CA  O21  HO    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
 1CA  H12   C1   H11   106.38  3.000
 1CA  H12   C1   C10   110.06  3.000
 1CA  H11   C1   C10   108.66  3.000
 1CA  H12   C1   C2    109.03  3.000
 1CA  H11   C1   C2    108.69  3.000
 1CA  C10   C1   C2    113.75  3.000
 1CA  H22   C2   H21   106.39  3.000
 1CA  H22   C2   C3    107.37  3.000
 1CA  H21   C2   C3    109.82  3.000
 1CA  H22   C2   C1    110.67  3.000
 1CA  H21   C2   C1    111.04  3.000
 1CA  C3    C2   C1    111.36  3.000
 1CA  O3    C3   C4    121.62  3.000
 1CA  O3    C3   C2    122.54  3.000
 1CA  C4    C3   C2    115.77  3.000
 1CA  H4    C4   C5    119.56  3.000
 1CA  H4    C4   C3    116.54  3.000
 1CA  C5    C4   C3    123.79  3.000
 1CA  C10   C5   C6    116.88  3.000
 1CA  C10   C5   C4    123.14  3.000
 1CA  C6    C5   C4    119.96  3.000
 1CA  H62   C6   H61   106.40  3.000
 1CA  H62   C6   C7    108.71  3.000
 1CA  H61   C6   C7    110.94  3.000
 1CA  H62   C6   C5    108.43  3.000
 1CA  H61   C6   C5    110.13  3.000
 1CA  C7    C6   C5    112.03  3.000
 1CA  H72   C7   H71   106.68  3.000
 1CA  H72   C7   C8    110.59  3.000
 1CA  H71   C7   C8    109.62  3.000
 1CA  H72   C7   C6    109.08  3.000
 1CA  H71   C7   C6    109.61  3.000
 1CA  C8    C7   C6    111.16  3.000
 1CA  H8    C8   C14   109.33  3.000
 1CA  H8    C8   C9    109.68  3.000
 1CA  C14   C8   C9    108.02  3.000
 1CA  H8    C8   C7    108.02  3.000
 1CA  C14   C8   C7    111.39  3.000
 1CA  C9    C8   C7    110.38  3.000
 1CA  H9    C9   C11   107.08  3.000
 1CA  H9    C9   C10   105.64  3.000
 1CA  C11   C9   C10   112.52  3.000
 1CA  H9    C9   C8    105.67  3.000
 1CA  C11   C9   C8    111.15  3.000
 1CA  C10   C9   C8    114.13  3.000
 1CA  C19   C10  C9    111.67  3.000
 1CA  C19   C10  C5    107.75  3.000
 1CA  C9    C10  C5    109.10  3.000
 1CA  C19   C10  C1    110.13  3.000
 1CA  C9    C10  C1    108.47  3.000
 1CA  C5    C10  C1    109.71  3.000
 1CA  H112  C11  H111  105.88  3.000
 1CA  H112  C11  C12   108.27  3.000
 1CA  H111  C11  C12   109.22  3.000
 1CA  H112  C11  C9    110.34  3.000
 1CA  H111  C11  C9    109.80  3.000
 1CA  C12   C11  C9    113.07  3.000
 1CA  H122  C12  H121  106.72  3.000
 1CA  H122  C12  C13   109.21  3.000
 1CA  H121  C12  C13   111.41  3.000
 1CA  H122  C12  C11   109.37  3.000
 1CA  H121  C12  C11   108.80  3.000
 1CA  C13   C12  C11   111.21  3.000
 1CA  C18   C13  C17   110.38  3.000
 1CA  C18   C13  C14   112.52  3.000
 1CA  C17   C13  C14    98.69  3.000
 1CA  C18   C13  C12   110.61  3.000
 1CA  C17   C13  C12   115.92  3.000
 1CA  C14   C13  C12   108.23  3.000
 1CA  H14   C14  C15   107.11  3.000
 1CA  H14   C14  C13   105.77  3.000
 1CA  C15   C14  C13   103.93  3.000
 1CA  H14   C14  C8    105.96  3.000
 1CA  C15   C14  C8    119.32  3.000
 1CA  C13   C14  C8    113.87  3.000
 1CA  H152  C15  H151  106.64  3.000
 1CA  H152  C15  C16   112.09  3.000
 1CA  H151  C15  C16   111.04  3.000
 1CA  H152  C15  C14   112.39  3.000
 1CA  H151  C15  C14   110.77  3.000
 1CA  C16   C15  C14   103.99  3.000
 1CA  H162  C16  H161  106.76  3.000
 1CA  H162  C16  C17   110.32  3.000
 1CA  H161  C16  C17   110.74  3.000
 1CA  H162  C16  C15   111.87  3.000
 1CA  H161  C16  C15   111.22  3.000
 1CA  C17   C16  C15   106.00  3.000
 1CA  H17   C17  C20   107.40  3.000
 1CA  H17   C17  C16   109.23  3.000
 1CA  C20   C17  C16   114.94  3.000
 1CA  H17   C17  C13   106.32  3.000
 1CA  C20   C17  C13   114.81  3.000
 1CA  C16   C17  C13   103.75  3.000
 1CA  H183  C18  H182  107.28  3.000
 1CA  H183  C18  H181  106.85  3.000
 1CA  H182  C18  H181  106.92  3.000
 1CA  H183  C18  C13   110.97  3.000
 1CA  H182  C18  C13   112.55  3.000
 1CA  H181  C18  C13   111.96  3.000
 1CA  H193  C19  H192  107.76  3.000
 1CA  H193  C19  H191  107.41  3.000
 1CA  H192  C19  H191  107.42  3.000
 1CA  H193  C19  C10   110.81  3.000
 1CA  H192  C19  C10   112.11  3.000
 1CA  H191  C19  C10   111.12  3.000
 1CA  O20   C20  C21   121.63  3.000
 1CA  O20   C20  C17   123.68  3.000
 1CA  C21   C20  C17   114.70  3.000
 1CA  H212  C21  H211  105.42  3.000
 1CA  H212  C21  O21   113.11  3.000
 1CA  H211  C21  O21   112.98  3.000
 1CA  H212  C21  C20   108.18  3.000
 1CA  H211  C21  C20   106.33  3.000
 1CA  O21   C21  C20   110.43  3.000
 1CA  HO    O21  C21   107.93  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
 1CA  Var_01  C4   C3   C2   C1    33.84  30.0  1
 1CA  Var_02  C5   C4   C3   C2    -4.39  30.0  1
 1CA  Var_03  C10  C1   C2   C3   -55.55  30.0  1
 1CA  Var_04  C6   C5   C4   C3   172.95  30.0  1
 1CA  Var_05  C7   C6   C5   C4   129.96  30.0  1
 1CA  Var_06  C8   C7   C6   C5    54.21  30.0  1
 1CA  Var_07  C13  C12  C11  C9   -54.57  30.0  1
 1CA  Var_08  C17  C16  C15  C14    6.55  30.0  1
 1CA  Var_09  O21  C21  C20  C17  173.89  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
 1CA  chir_01  C8   C7   C9   C14  positiv
 1CA  chir_02  C9   C11  C10  C8   positiv
 1CA  chir_03  C10  C9   C5   C1   positiv
 1CA  chir_04  C13  C17  C14  C12  positiv
 1CA  chir_05  C14  C15  C13  C8   positiv
 1CA  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
 1CA  plan-1  C2   0.020
 1CA  plan-1  C3   0.020
 1CA  plan-1  C4   0.020
 1CA  plan-1  O3   0.020
 1CA  plan-2  C17  0.020
 1CA  plan-2  C20  0.020
 1CA  plan-2  C21  0.020
 1CA  plan-2  O20  0.020

