# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:51:55 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: (8alpha,14beta)-androsta-1,4-diene-3,17-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[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
 ANB  ANB  (8alpha,14beta)-androsta-1,4-diene-3,17-dione  ligand  45  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ANB
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
 ANB  C1    C  C1    0  -0.112   1.5173   0.0866  -2.5194
 ANB  C10   C  CT    0  -0.238   0.3529   0.5725  -1.7173
 ANB  C11   C  CH2   0  -0.453   1.7036   0.2389   0.4649
 ANB  C12   C  CH2   0  -0.405   1.7537  -0.3660   1.8716
 ANB  C13   C  CT    0  -0.207   0.5223   0.0362   2.6643
 ANB  C14   C  CH1   0  -0.200  -0.7359  -0.3765   1.8925
 ANB  C15   C  CH2   0  -0.461  -1.8613  -0.2584   2.9217
 ANB  C16   C  CH2   0  -0.568  -1.2057  -0.8104   4.1956
 ANB  C17   C  C     0   0.433   0.2950  -0.6731   3.9816
 ANB  C18   C  CH3   0  -0.666   0.5525   1.5344   3.0203
 ANB  C19   C  CH3   0  -0.667   0.4611   2.1120  -1.6733
 ANB  C2    C  C1    0  -0.388   1.4260  -0.6069  -3.6550
 ANB  C3    C  C     0   0.396   0.1256  -0.9700  -4.2220
 ANB  C4    C  C1    0  -0.472  -1.0458  -0.5201  -3.4776
 ANB  C5    C  C     0   0.260  -0.9629   0.1838  -2.3393
 ANB  C6    C  CH2   0  -0.510  -2.1889   0.5623  -1.5752
 ANB  C7    C  CH2   0  -0.420  -2.1356  -0.0547  -0.1777
 ANB  C8    C  CH1   0  -0.236  -0.8489   0.3179   0.5465
 ANB  C9    C  CH1   0  -0.186   0.3965  -0.0622  -0.2835
 ANB  O1    O  O     0  -0.456   0.0286  -1.6123  -5.2600
 ANB  O2    O  O     0  -0.399   1.1511  -1.0638   4.7384
 ANB  HC1   H  H     0   0.280   2.5008   0.3571  -2.1529
 ANB  H111  H  HCH2  0   0.232   1.8552   1.3191   0.5262
 ANB  H112  H  HCH2  0   0.248   2.5535  -0.1529  -0.0959
 ANB  H121  H  HCH2  0   0.237   2.6718  -0.0464   2.3702
 ANB  H122  H  HCH2  0   0.231   1.7986  -1.4571   1.7961
 ANB  HC41  H  HCH1  0   0.232  -0.6266  -1.4517   1.6796
 ANB  H151  H  HCH2  0   0.234  -2.1741   0.7798   3.0552
 ANB  H152  H  HCH2  0   0.252  -2.7471  -0.8253   2.6361
 ANB  H161  H  HCH2  0   0.280  -1.5128  -0.3057   5.1138
 ANB  H162  H  HCH2  0   0.279  -1.4324  -1.8712   4.3335
 ANB  H181  H  HCH3  0   0.245   0.5825   2.1623   2.1312
 ANB  H182  H  HCH3  0   0.246  -0.3153   1.8480   3.6018
 ANB  H183  H  HCH3  0   0.246   1.4417   1.7588   3.6113
 ANB  H191  H  HCH3  0   0.252   0.2585   2.5327  -2.6586
 ANB  H192  H  HCH3  0   0.249  -0.2435   2.5537  -0.9707
 ANB  H193  H  HCH3  0   0.251   1.4624   2.4274  -1.3815
 ANB  HC2   H  H     0   0.262   2.3154  -0.9111  -4.1943
 ANB  HC4   H  H     0   0.251  -2.0170  -0.7867  -3.8815
 ANB  HC61  H  HCH2  0   0.259  -3.0820   0.2294  -2.1057
 ANB  HC62  H  HCH2  0   0.254  -2.2596   1.6512  -1.4880
 ANB  HC71  H  HCH2  0   0.225  -2.2148  -1.1443  -0.2588
 ANB  HC72  H  HCH2  0   0.249  -3.0009   0.2835   0.3964
 ANB  HC8   H  HCH1  0   0.227  -0.8599   1.4025   0.7064
 ANB  HC9   H  HCH1  0   0.235   0.3490  -1.1494  -0.4381

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
 ANB  C1   C10   single  1.495  0.020  1.495
 ANB  C1   C2    double  1.334  0.020  1.334
 ANB  C1   HC1   single  0.930  0.020  1.080
 ANB  C10  C19   single  1.544  0.020  1.544
 ANB  C10  C5    single  1.506  0.020  1.506
 ANB  C10  C9    single  1.569  0.020  1.569
 ANB  C11  C12   single  1.532  0.020  1.532
 ANB  C11  C9    single  1.536  0.020  1.536
 ANB  C11  H111  single  0.970  0.020  1.090
 ANB  C11  H112  single  0.970  0.020  1.090
 ANB  C12  C13   single  1.519  0.020  1.519
 ANB  C12  H121  single  0.970  0.020  1.090
 ANB  C12  H122  single  0.970  0.020  1.090
 ANB  C13  C14   single  1.533  0.020  1.533
 ANB  C13  C17   single  1.513  0.020  1.513
 ANB  C13  C18   single  1.540  0.020  1.540
 ANB  C14  C15   single  1.530  0.020  1.530
 ANB  C14  C8    single  1.519  0.020  1.519
 ANB  C14  HC41  single  0.970  0.020  1.090
 ANB  C15  C16   single  1.535  0.020  1.535
 ANB  C15  H151  single  0.970  0.020  1.090
 ANB  C15  H152  single  0.970  0.020  1.090
 ANB  C16  C17   single  1.522  0.020  1.522
 ANB  C16  H161  single  0.970  0.020  1.090
 ANB  C16  H162  single  0.970  0.020  1.090
 ANB  C17  O2    double  1.208  0.020  1.208
 ANB  C18  H181  single  0.970  0.020  1.090
 ANB  C18  H182  single  0.970  0.020  1.090
 ANB  C18  H183  single  0.970  0.020  1.090
 ANB  C19  H191  single  0.970  0.020  1.090
 ANB  C19  H192  single  0.970  0.020  1.090
 ANB  C19  H193  single  0.970  0.020  1.090
 ANB  C2   C3    single  1.464  0.020  1.464
 ANB  C2   HC2   single  0.930  0.020  1.080
 ANB  C3   C4    single  1.459  0.020  1.459
 ANB  C3   O1    double  1.225  0.020  1.225
 ANB  C4   C5    double  1.341  0.020  1.341
 ANB  C4   HC4   single  0.930  0.020  1.080
 ANB  C5   C6    single  1.493  0.020  1.493
 ANB  C6   C7    single  1.529  0.020  1.529
 ANB  C6   HC61  single  0.970  0.020  1.090
 ANB  C6   HC62  single  0.970  0.020  1.090
 ANB  C7   C8    single  1.523  0.020  1.523
 ANB  C7   HC71  single  0.970  0.020  1.090
 ANB  C7   HC72  single  0.970  0.020  1.090
 ANB  C8   C9    single  1.544  0.020  1.544
 ANB  C8   HC8   single  0.970  0.020  1.090
 ANB  C9   HC9   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
 ANB  HC1   C1   C2    118.67  3.000
 ANB  HC1   C1   C10   116.37  3.000
 ANB  C2    C1   C10   124.92  3.000
 ANB  C9    C10  C5    107.30  3.000
 ANB  C9    C10  C19   112.05  3.000
 ANB  C5    C10  C19   109.28  3.000
 ANB  C9    C10  C1    109.71  3.000
 ANB  C5    C10  C1    112.02  3.000
 ANB  C19   C10  C1    106.55  3.000
 ANB  H112  C11  H111  106.01  3.000
 ANB  H112  C11  C9    110.00  3.000
 ANB  H111  C11  C9    109.83  3.000
 ANB  H112  C11  C12   107.74  3.000
 ANB  H111  C11  C12   109.53  3.000
 ANB  C9    C11  C12   113.44  3.000
 ANB  H122  C12  H121  106.77  3.000
 ANB  H122  C12  C13   109.47  3.000
 ANB  H121  C12  C13   111.45  3.000
 ANB  H122  C12  C11   109.37  3.000
 ANB  H121  C12  C11   109.33  3.000
 ANB  C13   C12  C11   110.38  3.000
 ANB  C18   C13  C17   104.93  3.000
 ANB  C18   C13  C14   113.23  3.000
 ANB  C17   C13  C14   100.89  3.000
 ANB  C18   C13  C12   111.24  3.000
 ANB  C17   C13  C12   116.87  3.000
 ANB  C14   C13  C12   109.36  3.000
 ANB  HC41  C14  C8    106.40  3.000
 ANB  HC41  C14  C15   106.17  3.000
 ANB  C8    C14  C15   120.42  3.000
 ANB  HC41  C14  C13   106.18  3.000
 ANB  C8    C14  C13   112.60  3.000
 ANB  C15   C14  C13   104.14  3.000
 ANB  H152  C15  H151  107.07  3.000
 ANB  H152  C15  C16   112.18  3.000
 ANB  H151  C15  C16   111.26  3.000
 ANB  H152  C15  C14   112.43  3.000
 ANB  H151  C15  C14   111.49  3.000
 ANB  C16   C15  C14   102.50  3.000
 ANB  H162  C16  H161  106.50  3.000
 ANB  H162  C16  C17   108.04  3.000
 ANB  H161  C16  C17   110.72  3.000
 ANB  H162  C16  C15   111.41  3.000
 ANB  H161  C16  C15   114.30  3.000
 ANB  C17   C16  C15   105.78  3.000
 ANB  O2    C17  C16   125.56  3.000
 ANB  O2    C17  C13   126.21  3.000
 ANB  C16   C17  C13   108.22  3.000
 ANB  H183  C18  H182  107.49  3.000
 ANB  H183  C18  H181  107.54  3.000
 ANB  H182  C18  H181  106.95  3.000
 ANB  H183  C18  C13   109.95  3.000
 ANB  H182  C18  C13   112.78  3.000
 ANB  H181  C18  C13   111.88  3.000
 ANB  H193  C19  H192  107.73  3.000
 ANB  H193  C19  H191  107.52  3.000
 ANB  H192  C19  H191  107.84  3.000
 ANB  H193  C19  C10   111.14  3.000
 ANB  H192  C19  C10   112.19  3.000
 ANB  H191  C19  C10   110.24  3.000
 ANB  HC2   C2   C3    117.81  3.000
 ANB  HC2   C2   C1    120.89  3.000
 ANB  C3    C2   C1    121.29  3.000
 ANB  O1    C3   C4    122.05  3.000
 ANB  O1    C3   C2    121.91  3.000
 ANB  C4    C3   C2    116.04  3.000
 ANB  HC4   C4   C5    120.02  3.000
 ANB  HC4   C4   C3    116.93  3.000
 ANB  C5    C4   C3    123.04  3.000
 ANB  C6    C5   C4    121.10  3.000
 ANB  C6    C5   C10   116.13  3.000
 ANB  C4    C5   C10   122.68  3.000
 ANB  HC62  C6   HC61  106.82  3.000
 ANB  HC62  C6   C7    109.33  3.000
 ANB  HC61  C6   C7    110.49  3.000
 ANB  HC62  C6   C5    110.23  3.000
 ANB  HC61  C6   C5    110.24  3.000
 ANB  C7    C6   C5    109.68  3.000
 ANB  HC72  C7   HC71  106.84  3.000
 ANB  HC72  C7   C8    110.11  3.000
 ANB  HC71  C7   C8    109.86  3.000
 ANB  HC72  C7   C6    109.14  3.000
 ANB  HC71  C7   C6    109.35  3.000
 ANB  C8    C7   C6    111.44  3.000
 ANB  HC8   C8   C9    109.27  3.000
 ANB  HC8   C8   C7    107.64  3.000
 ANB  C9    C8   C7    111.45  3.000
 ANB  HC8   C8   C14   108.89  3.000
 ANB  C9    C8   C14   107.69  3.000
 ANB  C7    C8   C14   111.86  3.000
 ANB  HC9   C9   C8    106.51  3.000
 ANB  HC9   C9   C11   107.41  3.000
 ANB  C8    C9   C11   112.10  3.000
 ANB  HC9   C9   C10   105.69  3.000
 ANB  C8    C9   C10   111.67  3.000
 ANB  C11   C9   C10   112.94  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
 ANB  Var_01  C4   C3   C2   C1     0.44  30.0  1
 ANB  Var_02  C3   C2   C1   C10   -0.50  30.0  1
 ANB  Var_03  C3   C4   C5   C10   -0.26  30.0  1
 ANB  Var_04  C7   C6   C5   C10  -57.66  30.0  1
 ANB  Var_05  C9   C11  C12  C13  -52.61  30.0  1
 ANB  Var_06  C15  C16  C17  C13    4.12  30.0  1
 ANB  Var_07  C17  C16  C15  C14   21.88  30.0  1
 ANB  Var_08  C5   C4   C3   C2    -0.07  30.0  1
 ANB  Var_09  C8   C7   C6   C5    54.29  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
 ANB  chir_01  C10  C1   C5   C9   negativ
 ANB  chir_02  C13  C17  C14  C12  positiv
 ANB  chir_03  C14  C8   C15  C13  positiv
 ANB  chir_04  C8   C14  C7   C9   positiv
 ANB  chir_05  C9   C10  C11  C8   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
 ANB  plan-1  C13  0.020
 ANB  plan-1  C16  0.020
 ANB  plan-1  C17  0.020
 ANB  plan-1  O2   0.020
 ANB  plan-2  C2   0.020
 ANB  plan-2  C3   0.020
 ANB  plan-2  C4   0.020
 ANB  plan-2  O1   0.020

