# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 16:49:33 2022
#   Inital geometry file: a 112 line input string
#   Ligand name: (10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one
#   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]2O
#
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
 FFA  FFA  (10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one  ligand  49  21  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FFA
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
 FFA  C1    C  CH2   0  -0.449  -0.1255   1.0148  4.5379
 FFA  C2    C  CH2   0  -0.573   0.0363   2.4898  4.2066
 FFA  C3    C  C     0   0.404   0.8035   2.6818  2.9295
 FFA  C4    C  C1    0  -0.463   0.5815   1.6706  1.8997
 FFA  C5    C  C     0   0.258  -0.1799   0.5771  2.0792
 FFA  C6    C  CT    0  -0.149  -0.7868   0.2005  3.4163
 FFA  C7    C  CH1   0  -0.180  -0.5202  -1.3138  3.6727
 FFA  C8    C  CH1   0  -0.238  -0.9620  -2.2119  2.5019
 FFA  C9    C  CH2   0  -0.416  -0.2486  -1.7841  1.2265
 FFA  C10   C  CH2   0  -0.509  -0.4947  -0.3127  0.9173
 FFA  C11   C  CH2   0  -0.453  -1.0749  -1.7906  5.0229
 FFA  C12   C  CH2   0  -0.402  -0.8108  -3.2748  5.2909
 FFA  C14   C  CH1   0  -0.202  -0.6626  -3.6621  2.8449
 FFA  C13   C  CT    0  -0.095  -1.3284  -4.1319  4.1438
 FFA  C15   C  CH2   0  -0.449  -1.0245  -4.7483  1.8318
 FFA  C16   C  CH2   0  -0.497  -1.1070  -6.0431  2.6763
 FFA  C17   C  CH1   0   0.071  -0.9475  -5.6254  4.1589
 FFA  C18   C  CH3   0  -0.679  -2.8597  -4.0645  4.0787
 FFA  C19   C  CH3   0  -0.667  -2.2918   0.5165  3.3596
 FFA  O3    O  O     0  -0.442   1.5200   3.6492  2.7330
 FFA  O17   O  OH1   0  -0.675   0.3470  -5.8869  4.6628
 FFA  H11   H  HCH2  0   0.240   0.8633   0.5923  4.7453
 FFA  H12   H  HCH2  0   0.249  -0.7044   0.9189  5.4575
 FFA  H21   H  HCH2  0   0.266   0.5285   3.0251  5.0200
 FFA  H22   H  HCH2  0   0.264  -0.9423   2.9640  4.0690
 FFA  H4    H  H     0   0.247   1.0140   1.8694  0.9237
 FFA  H7    H  HCH1  0   0.215   0.5748  -1.4163  3.7306
 FFA  H8    H  HCH1  0   0.218  -2.0426  -2.1048  2.3425
 FFA  H91   H  HCH2  0   0.244  -0.5800  -2.3870  0.3779
 FFA  H92   H  HCH2  0   0.218   0.8269  -1.9607  1.3398
 FFA  H101  H  HCH2  0   0.252  -1.5516  -0.1785  0.6602
 FFA  H102  H  HCH2  0   0.255   0.0745   0.0037  0.0413
 FFA  H111  H  HCH2  0   0.222  -2.1483  -1.5949  5.0838
 FFA  H112  H  HCH2  0   0.243  -0.6222  -1.2143  5.8316
 FFA  H121  H  HCH2  0   0.215   0.2656  -3.4275  5.4116
 FFA  H122  H  HCH2  0   0.221  -1.2768  -3.5633  6.2385
 FFA  H14   H  HCH1  0   0.205   0.4257  -3.7151  3.0108
 FFA  H151  H  HCH2  0   0.237  -0.2904  -4.8282  1.0297
 FFA  H152  H  HCH2  0   0.223  -1.9840  -4.5259  1.3586
 FFA  H161  H  HCH2  0   0.240  -2.0595  -6.5510  2.5200
 FFA  H162  H  HCH2  0   0.240  -0.3326  -6.7631  2.4044
 FFA  H17   H  HCH1  0   0.225  -1.6212  -6.1922  4.8081
 FFA  H181  H  HCH3  0   0.232  -3.2851  -4.3869  5.0317
 FFA  H182  H  HCH3  0   0.233  -3.2358  -3.0617  3.8814
 FFA  H183  H  HCH3  0   0.238  -3.2722  -4.7128  3.3043
 FFA  H191  H  HCH3  0   0.241  -2.7684   0.2991  4.3152
 FFA  H192  H  HCH3  0   0.242  -2.4641   1.5704  3.1385
 FFA  H193  H  HCH3  0   0.239  -2.8082  -0.0633  2.5953
 FFA  HO17  H  HOH1  0   0.441   0.9991  -5.5106  4.0630

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
 FFA  C1   C6    single  1.536  0.020  1.536
 FFA  C1   C2    single  1.520  0.020  1.520
 FFA  C1   H11   single  0.970  0.020  1.090
 FFA  C1   H12   single  0.970  0.020  1.090
 FFA  C2   C3    single  1.502  0.020  1.502
 FFA  C2   H21   single  0.970  0.020  1.090
 FFA  C2   H22   single  0.970  0.020  1.090
 FFA  C3   C4    single  1.460  0.020  1.460
 FFA  C3   O3    double  1.220  0.020  1.220
 FFA  C4   C5    double  1.344  0.020  1.344
 FFA  C4   H4    single  0.930  0.020  1.080
 FFA  C5   C6    single  1.516  0.020  1.516
 FFA  C5   C10   single  1.497  0.020  1.497
 FFA  C6   C7    single  1.559  0.020  1.559
 FFA  C6   C19   single  1.539  0.020  1.539
 FFA  C7   C11   single  1.536  0.020  1.536
 FFA  C7   C8    single  1.540  0.020  1.540
 FFA  C7   H7    single  0.970  0.020  1.090
 FFA  C8   C14   single  1.520  0.020  1.520
 FFA  C8   C9    single  1.523  0.020  1.523
 FFA  C8   H8    single  0.970  0.020  1.090
 FFA  C9   C10   single  1.524  0.020  1.524
 FFA  C9   H91   single  0.970  0.020  1.090
 FFA  C9   H92   single  0.970  0.020  1.090
 FFA  C10  H101  single  0.970  0.020  1.090
 FFA  C10  H102  single  0.970  0.020  1.090
 FFA  C11  C12   single  1.531  0.020  1.531
 FFA  C11  H111  single  0.970  0.020  1.090
 FFA  C11  H112  single  0.970  0.020  1.090
 FFA  C12  C13   single  1.523  0.020  1.523
 FFA  C12  H121  single  0.970  0.020  1.090
 FFA  C12  H122  single  0.970  0.020  1.090
 FFA  C14  C13   single  1.533  0.020  1.533
 FFA  C14  C15   single  1.529  0.020  1.529
 FFA  C14  H14   single  0.970  0.020  1.090
 FFA  C13  C17   single  1.541  0.020  1.541
 FFA  C13  C18   single  1.534  0.020  1.534
 FFA  C15  C16   single  1.548  0.020  1.548
 FFA  C15  H151  single  0.970  0.020  1.090
 FFA  C15  H152  single  0.970  0.020  1.090
 FFA  C16  C17   single  1.549  0.020  1.549
 FFA  C16  H161  single  0.970  0.020  1.090
 FFA  C16  H162  single  0.970  0.020  1.090
 FFA  C17  O17   single  1.414  0.020  1.414
 FFA  C17  H17   single  0.970  0.020  1.090
 FFA  C18  H181  single  0.970  0.020  1.090
 FFA  C18  H182  single  0.970  0.020  1.090
 FFA  C18  H183  single  0.970  0.020  1.090
 FFA  C19  H191  single  0.970  0.020  1.090
 FFA  C19  H192  single  0.970  0.020  1.090
 FFA  C19  H193  single  0.970  0.020  1.090
 FFA  O17  HO17  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
 FFA  H12   C1   H11   106.60  3.000
 FFA  H12   C1   C6    109.91  3.000
 FFA  H11   C1   C6    108.81  3.000
 FFA  H12   C1   C2    109.00  3.000
 FFA  H11   C1   C2    108.63  3.000
 FFA  C6    C1   C2    113.65  3.000
 FFA  H22   C2   H21   106.51  3.000
 FFA  H22   C2   C3    107.10  3.000
 FFA  H21   C2   C3    109.92  3.000
 FFA  H22   C2   C1    110.61  3.000
 FFA  H21   C2   C1    111.19  3.000
 FFA  C3    C2   C1    111.33  3.000
 FFA  O3    C3   C4    121.66  3.000
 FFA  O3    C3   C2    122.57  3.000
 FFA  C4    C3   C2    115.68  3.000
 FFA  H4    C4   C5    119.64  3.000
 FFA  H4    C4   C3    116.52  3.000
 FFA  C5    C4   C3    123.72  3.000
 FFA  C10   C5   C6    116.92  3.000
 FFA  C10   C5   C4    119.92  3.000
 FFA  C6    C5   C4    123.13  3.000
 FFA  C19   C6   C7    111.89  3.000
 FFA  C19   C6   C5    107.94  3.000
 FFA  C7    C6   C5    108.54  3.000
 FFA  C19   C6   C1    109.82  3.000
 FFA  C7    C6   C1    108.74  3.000
 FFA  C5    C6   C1    109.88  3.000
 FFA  H7    C7   C11   106.50  3.000
 FFA  H7    C7   C8    105.71  3.000
 FFA  C11   C7   C8    112.56  3.000
 FFA  H7    C7   C6    105.61  3.000
 FFA  C8    C7   C6    113.10  3.000
 FFA  C11   C7   C6    112.62  3.000
 FFA  H8    C8   C14   108.65  3.000
 FFA  H8    C8   C9    108.19  3.000
 FFA  C14   C8   C9    111.39  3.000
 FFA  H8    C8   C7    109.63  3.000
 FFA  C9    C8   C7    109.78  3.000
 FFA  C14   C8   C7    109.16  3.000
 FFA  H92   C9   H91   106.80  3.000
 FFA  H92   C9   C10   109.58  3.000
 FFA  H91   C9   C10   109.05  3.000
 FFA  H92   C9   C8    109.15  3.000
 FFA  H91   C9   C8    110.70  3.000
 FFA  C10   C9   C8    111.45  3.000
 FFA  H102  C10  H101  106.21  3.000
 FFA  H102  C10  C9    111.01  3.000
 FFA  H101  C10  C9    108.76  3.000
 FFA  H102  C10  C5    109.94  3.000
 FFA  H101  C10  C5    108.19  3.000
 FFA  C9    C10  C5    112.49  3.000
 FFA  H112  C11  H111  105.76  3.000
 FFA  H112  C11  C12   108.10  3.000
 FFA  H111  C11  C12   109.47  3.000
 FFA  H112  C11  C7    109.73  3.000
 FFA  H111  C11  C7    110.38  3.000
 FFA  C12   C11  C7    113.12  3.000
 FFA  H122  C12  H121  106.65  3.000
 FFA  H122  C12  C13   111.04  3.000
 FFA  H121  C12  C13   109.82  3.000
 FFA  H122  C12  C11   109.48  3.000
 FFA  H121  C12  C11   108.93  3.000
 FFA  C13   C12  C11   110.80  3.000
 FFA  H14   C14  C15   107.42  3.000
 FFA  H14   C14  C13   106.65  3.000
 FFA  C15   C14  C13   103.94  3.000
 FFA  H14   C14  C8    105.93  3.000
 FFA  C15   C14  C8    118.79  3.000
 FFA  C13   C14  C8    113.45  3.000
 FFA  C18   C13  C17   106.84  3.000
 FFA  C18   C13  C14   112.58  3.000
 FFA  C17   C13  C14   101.41  3.000
 FFA  C18   C13  C12   110.28  3.000
 FFA  C17   C13  C12   117.01  3.000
 FFA  C14   C13  C12   108.54  3.000
 FFA  H152  C15  H151  106.72  3.000
 FFA  H152  C15  C16   111.08  3.000
 FFA  H151  C15  C16   112.08  3.000
 FFA  H152  C15  C14   110.50  3.000
 FFA  H151  C15  C14   112.35  3.000
 FFA  C16   C15  C14   104.20  3.000
 FFA  H162  C16  H161  106.05  3.000
 FFA  H162  C16  C17   110.07  3.000
 FFA  H161  C16  C17   110.66  3.000
 FFA  H162  C16  C15   112.21  3.000
 FFA  H161  C16  C15   110.97  3.000
 FFA  C17   C16  C15   106.93  3.000
 FFA  H17   C17  O17   104.86  3.000
 FFA  H17   C17  C16   111.41  3.000
 FFA  O17   C17  C16   112.69  3.000
 FFA  H17   C17  C13   110.84  3.000
 FFA  O17   C17  C13   114.15  3.000
 FFA  C16   C17  C13   103.09  3.000
 FFA  H183  C18  H182  106.74  3.000
 FFA  H183  C18  H181  107.26  3.000
 FFA  H182  C18  H181  107.18  3.000
 FFA  H183  C18  C13   112.43  3.000
 FFA  H182  C18  C13   113.13  3.000
 FFA  H181  C18  C13   109.80  3.000
 FFA  H193  C19  H192  107.28  3.000
 FFA  H193  C19  H191  107.56  3.000
 FFA  H192  C19  H191  107.54  3.000
 FFA  H193  C19  C6    112.34  3.000
 FFA  H192  C19  C6    111.13  3.000
 FFA  H191  C19  C6    110.76  3.000
 FFA  HO17  O17  C17   109.02  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
 FFA  Var_01  C6   C5   C4   C3    -6.13   0.0  0
 FFA  Var_02  C4   C3   C2   C1    34.50  30.0  1
 FFA  Var_03  C5   C4   C3   C2    -4.46  30.0  1
 FFA  Var_04  C6   C1   C2   C3   -55.85  30.0  1
 FFA  Var_05  C9   C10  C5   C4   131.47  30.0  1
 FFA  Var_06  C8   C9   C10  C5    52.42  30.0  1
 FFA  Var_07  C13  C12  C11  C7   -54.10  30.0  1
 FFA  Var_08  C17  C16  C15  C14    6.23  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
 FFA  chir_01  C6   C5   C7   C1   negativ
 FFA  chir_02  C7   C6   C11  C8   negativ
 FFA  chir_03  C8   C7   C14  C9   positiv
 FFA  chir_04  C14  C15  C13  C8   positiv
 FFA  chir_05  C13  C17  C14  C12  positiv
 FFA  chir_06  C17  O17  C13  C16  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
 FFA  plan-1  C2   0.020
 FFA  plan-1  C3   0.020
 FFA  plan-1  C4   0.020
 FFA  plan-1  O3   0.020
 FFA  plan-2  C3   0.020
 FFA  plan-2  C4   0.020
 FFA  plan-2  C5   0.020
 FFA  plan-2  C6   0.020
 FFA  plan-2  C10  0.020
 FFA  plan-2  H4   0.020

