# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:45:49 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
#
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
 8UM  8UM  5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide  ligand  51  31  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8UM
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
 8UM  C7   C  CR6   0   0.045  -3.0201  -0.4645   0.2081
 8UM  C6   C  CR66  0   0.253  -1.5887   1.7351   1.2121
 8UM  C1   C  CR15  0  -0.247   0.6867  -2.7249   0.8795
 8UM  C5   C  CR66  0  -0.166  -2.1884   1.7807  -0.0599
 8UM  C4   C  CR16  0  -0.493  -1.7491   0.5827   1.9967
 8UM  C3   C  CR16  0  -0.275  -2.9080   0.6845  -0.5418
 8UM  C2   C  CR15  0  -0.125  -0.5152  -3.2241   0.3451
 8UM  C8   C  CR6   0   0.604  -2.4417  -0.4785   1.4873
 8UM  C9   C  CR5   0  -0.191   1.0943  -1.5450   0.2942
 8UM  C10  C  CR5   0  -0.458  -0.9973  -2.4302  -0.6596
 8UM  C11  C  CR16  0  -0.441  -0.8263   2.8546   1.6701
 8UM  C12  C  CR16  0   0.047  -0.6928   3.9219   0.8610
 8UM  C13  C  C1    0  -0.019   3.3516  -1.2155   1.1403
 8UM  C14  C  CR6   0   0.542  -2.0448   2.9624  -0.9113
 8UM  C15  C  C     0   0.026   2.2341  -0.7066   0.6049
 8UM  C16  C  C     0   0.596   4.5428   0.9067   1.1625
 8UM  C17  C  CH2   0  -0.459   2.1562   0.7839   0.4237
 8UM  C18  C  CT    0  -0.265   3.5245   1.4217   0.1573
 8UM  C19  C  CH3   0  -0.650   3.3910   2.9370   0.2605
 8UM  C21  C  CH2   0  -0.401   3.9955   1.0062  -1.2571
 8UM  N22  N  NR16  0  -0.682  -1.2786   3.9605  -0.3703
 8UM  N23  N  NH1   0  -0.661   4.4162  -0.4125   1.4946
 8UM  N24  N  NC1   0  -0.773  -3.5835  -1.6395  -0.3395
 8UM  O25  O  O     0  -0.473  -2.5472   3.0786  -2.0205
 8UM  O26  O  O     0  -0.453   5.4546   1.5777   1.6057
 8UM  F29  F  F     0  -0.298  -2.5731  -1.5890   2.2173
 8UM  S30  S  S2    0   0.299   0.0060  -1.0686  -0.9515
 8UM  S31  S  S     0   1.364  -2.5729  -2.4843  -1.3891
 8UM  H1   H  HCR5  0   0.274   1.2178  -3.1926   1.6958
 8UM  H2   H  HCR6  0   0.290  -1.3118   0.5234   2.9851
 8UM  H3   H  HCR6  0   0.285  -3.3562   0.7242  -1.5251
 8UM  H4   H  HCR5  0   0.297  -1.0141  -4.1133   0.7037
 8UM  H5   H  HCR6  0   0.276  -0.3561   2.8435   2.6422
 8UM  H6   H  HCR6  0   0.313  -0.1252   4.7991   1.1328
 8UM  H7   H  H     0   0.297   3.4952  -2.2701   1.3304
 8UM  H8   H  HCH2  0   0.252   1.4919   1.0582  -0.4016
 8UM  H9   H  HCH2  0   0.280   1.6989   1.2232   1.3195
 8UM  H10  H  HCH3  0   0.238   3.0608   3.2393   1.2551
 8UM  H11  H  HCH3  0   0.243   4.3225   3.4557   0.0426
 8UM  H12  H  HCH3  0   0.233   2.6430   3.2828  -0.4549
 8UM  H13  H  HCH3  0   0.237   5.5673   1.2092  -2.7094
 8UM  H14  H  HCH3  0   0.227   5.5175   2.5381  -1.5639
 8UM  H15  H  HCH3  0   0.225   6.1736   0.9754  -1.0810
 8UM  H16  H  HCH2  0   0.242   3.9279  -0.0801  -1.3615
 8UM  H17  H  HCH2  0   0.239   3.2642   1.4210  -1.9573
 8UM  H18  H  HNR6  0   0.424  -1.1493   4.7879  -0.9359
 8UM  H19  H  HNH1  0   0.413   5.1544  -0.8219   2.0485
 8UM  H20  H  HNC1  0   0.420  -4.0076  -2.2688   0.3357
 8UM  C20  C  CH3   0  -0.673   5.3903   1.4604  -1.6636
 8UM  O27  O  OS    0  -0.640  -2.4818  -1.6980  -2.6050
 8UM  O28  O  OS    0  -0.637  -3.0765  -3.8434  -1.4095

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
 8UM  C12  C11  double    1.346  0.020  1.346
 8UM  C12  N22  single    1.364  0.020  1.364
 8UM  C11  C6   single    1.430  0.020  1.430
 8UM  N22  C14  single    1.370  0.020  1.370
 8UM  C6   C4   aromatic  1.403  0.020  1.403
 8UM  C6   C5   aromatic  1.407  0.020  1.407
 8UM  C4   C8   aromatic  1.366  0.020  1.366
 8UM  C14  C5   single    1.464  0.020  1.464
 8UM  C14  O25  double    1.223  0.020  1.223
 8UM  C5   C3   aromatic  1.397  0.020  1.397
 8UM  C8   F29  single    1.335  0.020  1.335
 8UM  C8   C7   aromatic  1.404  0.020  1.404
 8UM  C3   C7   aromatic  1.377  0.020  1.377
 8UM  C7   N24  single    1.414  0.020  1.414
 8UM  N24  S31  single    1.684  0.020  1.684
 8UM  O27  S31  double    1.451  0.020  1.451
 8UM  S31  C10  single    1.737  0.020  1.737
 8UM  S31  O28  double    1.450  0.020  1.450
 8UM  C20  C21  single    1.522  0.020  1.522
 8UM  C10  S30  aromatic  1.716  0.020  1.716
 8UM  C10  C2   aromatic  1.368  0.020  1.368
 8UM  S30  C9   aromatic  1.721  0.020  1.721
 8UM  C2   C1   aromatic  1.407  0.020  1.407
 8UM  C9   C1   aromatic  1.379  0.020  1.379
 8UM  C9   C15  single    1.449  0.020  1.449
 8UM  C21  C18  single    1.548  0.020  1.548
 8UM  C15  C13  double    1.340  0.020  1.340
 8UM  C15  C17  single    1.504  0.020  1.504
 8UM  C13  N23  single    1.380  0.020  1.380
 8UM  N23  C16  single    1.366  0.020  1.366
 8UM  C17  C18  single    1.533  0.020  1.533
 8UM  C18  C16  single    1.521  0.020  1.521
 8UM  C18  C19  single    1.525  0.020  1.525
 8UM  C16  O26  double    1.216  0.020  1.216
 8UM  C1   H1   single    0.930  0.020  1.080
 8UM  C4   H2   single    0.930  0.020  1.080
 8UM  C3   H3   single    0.930  0.020  1.080
 8UM  C2   H4   single    0.930  0.020  1.080
 8UM  C11  H5   single    0.930  0.020  1.080
 8UM  C12  H6   single    0.930  0.020  1.080
 8UM  C13  H7   single    0.930  0.020  1.080
 8UM  C17  H8   single    0.970  0.020  1.090
 8UM  C17  H9   single    0.970  0.020  1.090
 8UM  C19  H10  single    0.970  0.020  1.090
 8UM  C19  H11  single    0.970  0.020  1.090
 8UM  C19  H12  single    0.970  0.020  1.090
 8UM  C20  H13  single    0.970  0.020  1.090
 8UM  C20  H14  single    0.970  0.020  1.090
 8UM  C20  H15  single    0.970  0.020  1.090
 8UM  C21  H16  single    0.970  0.020  1.090
 8UM  C21  H17  single    0.970  0.020  1.090
 8UM  N22  H18  single    0.860  0.020  1.020
 8UM  N23  H19  single    0.860  0.020  1.020
 8UM  N24  H20  single    0.890  0.020  1.040

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
 8UM  N24  C7   C8   120.59  3.000
 8UM  N24  C7   C3   121.01  3.000
 8UM  C8   C7   C3   118.11  3.000
 8UM  C11  C6   C4   121.66  3.000
 8UM  C4   C6   C5   118.90  3.000
 8UM  C11  C6   C5   119.43  3.000
 8UM  H1   C1   C9   123.08  3.000
 8UM  H1   C1   C2   123.60  3.000
 8UM  C9   C1   C2   113.27  3.000
 8UM  C14  C5   C3   118.91  3.000
 8UM  C3   C5   C6   120.39  3.000
 8UM  C14  C5   C6   120.68  3.000
 8UM  H2   C4   C8   120.19  3.000
 8UM  H2   C4   C6   120.62  3.000
 8UM  C8   C4   C6   119.18  3.000
 8UM  H3   C3   C5   119.89  3.000
 8UM  H3   C3   C7   119.49  3.000
 8UM  C5   C3   C7   120.59  3.000
 8UM  H4   C2   C10  123.94  3.000
 8UM  H4   C2   C1   124.07  3.000
 8UM  C10  C2   C1   111.96  3.000
 8UM  F29  C8   C4   119.48  3.000
 8UM  F29  C8   C7   117.76  3.000
 8UM  C4   C8   C7   122.75  3.000
 8UM  S30  C9   C15  119.51  3.000
 8UM  C15  C9   C1   129.56  3.000
 8UM  S30  C9   C1   110.92  3.000
 8UM  S31  C10  S30  118.92  3.000
 8UM  S30  C10  C2   112.28  3.000
 8UM  S31  C10  C2   127.58  3.000
 8UM  H5   C11  C12  120.41  3.000
 8UM  H5   C11  C6   120.83  3.000
 8UM  C12  C11  C6   118.77  3.000
 8UM  H6   C12  N22  115.47  3.000
 8UM  H6   C12  C11  123.03  3.000
 8UM  N22  C12  C11  121.50  3.000
 8UM  H7   C13  N23  114.84  3.000
 8UM  H7   C13  C15  123.48  3.000
 8UM  N23  C13  C15  121.68  3.000
 8UM  O25  C14  N22  121.25  3.000
 8UM  O25  C14  C5   124.33  3.000
 8UM  N22  C14  C5   114.42  3.000
 8UM  C17  C15  C13  117.91  3.000
 8UM  C17  C15  C9   120.47  3.000
 8UM  C13  C15  C9   121.48  3.000
 8UM  O26  C16  N23  120.92  3.000
 8UM  O26  C16  C18  123.79  3.000
 8UM  N23  C16  C18  115.19  3.000
 8UM  H9   C17  H8   105.21  3.000
 8UM  H9   C17  C18  110.31  3.000
 8UM  H8   C17  C18  107.85  3.000
 8UM  H9   C17  C15  108.66  3.000
 8UM  H8   C17  C15  111.77  3.000
 8UM  C18  C17  C15  112.78  3.000
 8UM  C21  C18  C19  110.82  3.000
 8UM  C19  C18  C17  108.88  3.000
 8UM  C21  C18  C17  108.59  3.000
 8UM  C19  C18  C16  110.52  3.000
 8UM  C17  C18  C16  109.99  3.000
 8UM  C21  C18  C16  108.02  3.000
 8UM  H12  C19  H11  107.72  3.000
 8UM  H12  C19  H10  107.60  3.000
 8UM  H11  C19  H10  108.04  3.000
 8UM  H12  C19  C18  109.30  3.000
 8UM  H11  C19  C18  112.66  3.000
 8UM  H10  C19  C18  111.33  3.000
 8UM  H17  C21  H16  105.92  3.000
 8UM  H17  C21  C20  109.17  3.000
 8UM  H16  C21  C20  109.12  3.000
 8UM  H17  C21  C18  106.24  3.000
 8UM  H16  C21  C18  109.59  3.000
 8UM  C20  C21  C18  116.28  3.000
 8UM  H18  N22  C14  116.56  3.000
 8UM  H18  N22  C12  118.26  3.000
 8UM  C14  N22  C12  125.19  3.000
 8UM  H19  N23  C16  117.20  3.000
 8UM  H19  N23  C13  117.97  3.000
 8UM  C16  N23  C13  124.83  3.000
 8UM  H20  N24  S31  110.74  3.000
 8UM  H20  N24  C7   115.08  3.000
 8UM  S31  N24  C7   114.79  3.000
 8UM  C10  S30  C9    91.55  3.000
 8UM  O28  S31  O27  121.21  3.000
 8UM  O28  S31  N24  105.70  3.000
 8UM  O27  S31  N24  106.75  3.000
 8UM  O28  S31  C10  110.50  3.000
 8UM  O27  S31  C10  106.14  3.000
 8UM  N24  S31  C10  105.48  3.000
 8UM  H15  C20  H14  107.89  3.000
 8UM  H15  C20  H13  107.07  3.000
 8UM  H14  C20  H13  107.26  3.000
 8UM  H15  C20  C21  112.52  3.000
 8UM  H14  C20  C21  112.19  3.000
 8UM  H13  C20  C21  109.64  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
 8UM  CONST_01  C6   C4   C8   C7      0.00   0.0  0
 8UM  CONST_02  C6   C5   C3   C7      0.00   0.0  0
 8UM  CONST_03  S30  C10  C2   C1      0.00   0.0  0
 8UM  CONST_04  C10  S30  C9   C1      0.00   0.0  0
 8UM  CONST_05  C8   C4   C6   C5      0.00   0.0  0
 8UM  CONST_06  C8   C7   C3   C5      0.00   0.0  0
 8UM  CONST_07  C3   C5   C6   C4      0.00   0.0  0
 8UM  CONST_08  C3   C7   C8   C4      0.00   0.0  0
 8UM  CONST_09  C9   S30  C10  C2      0.00   0.0  0
 8UM  CONST_10  S30  C9   C1   C2      0.00   0.0  0
 8UM  CONST_11  C10  C2   C1   C9      0.00   0.0  0
 8UM  CONST_12  C15  C9   C1   C2    180.00   0.0  0
 8UM  CONST_13  C15  C9   S30  C10   180.00   0.0  0
 8UM  CONST_14  C12  N22  C14  C5      0.00   0.0  0
 8UM  CONST_15  C18  C16  N23  C13     0.00   0.0  0
 8UM  CONST_16  F29  C8   C4   C6    180.00   0.0  0
 8UM  CONST_17  S31  C10  C2   C1    180.00   0.0  0
 8UM  CONST_18  N24  C7   C3   C5    180.00   0.0  0
 8UM  CONST_19  N24  C7   C8   C4    180.00   0.0  0
 8UM  CONST_20  F29  C8   C7   C3    180.00   0.0  0
 8UM  CONST_21  S31  C10  S30  C9    180.00   0.0  0
 8UM  CONST_22  O25  C14  N22  C12   180.00   0.0  0
 8UM  CONST_23  O26  C16  N23  C13   180.00   0.0  0
 8UM  CONST_24  H2   C4   C8   C7    180.00   0.0  0
 8UM  CONST_25  H3   C3   C5   C6    180.00   0.0  0
 8UM  CONST_26  H4   C2   C1   C9    180.00   0.0  0
 8UM  CONST_27  H1   C1   C2   C10   180.00   0.0  0
 8UM  CONST_28  H18  N22  C14  C5    180.00   0.0  0
 8UM  CONST_29  H19  N23  C16  C18   180.00   0.0  0
 8UM  Var_01    C13  C15  C9   C1     27.96  30.0  2
 8UM  Var_02    N23  C13  C15  C9   -176.98  30.0  1
 8UM  Var_03    C18  C17  C15  C9   -153.23  30.0  1
 8UM  Var_04    C16  N23  C13  C15   -10.63  30.0  1
 8UM  Var_05    C10  S31  N24  C7     40.83  30.0  3
 8UM  Var_06    N24  S31  C10  C2     81.12  30.0  1
 8UM  Var_07    H13  C20  C21  C18  -173.68  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
 8UM  chir_01  C18  C17  C16  C19  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
 8UM  plan-1  C1   0.020
 8UM  plan-1  C2   0.020
 8UM  plan-1  C9   0.020
 8UM  plan-1  C10  0.020
 8UM  plan-1  C15  0.020
 8UM  plan-1  S30  0.020
 8UM  plan-1  S31  0.020
 8UM  plan-1  H1   0.020
 8UM  plan-1  H4   0.020
 8UM  plan-2  C7   0.020
 8UM  plan-2  C6   0.020
 8UM  plan-2  C5   0.020
 8UM  plan-2  C4   0.020
 8UM  plan-2  C3   0.020
 8UM  plan-2  C8   0.020
 8UM  plan-2  C11  0.020
 8UM  plan-2  C12  0.020
 8UM  plan-2  C14  0.020
 8UM  plan-2  N22  0.020
 8UM  plan-2  N24  0.020
 8UM  plan-2  O25  0.020
 8UM  plan-2  F29  0.020
 8UM  plan-2  H2   0.020
 8UM  plan-2  H3   0.020
 8UM  plan-2  H5   0.020
 8UM  plan-2  H6   0.020
 8UM  plan-2  H18  0.020
 8UM  plan-3  C7   0.020
 8UM  plan-3  N24  0.020
 8UM  plan-3  S31  0.020
 8UM  plan-3  H20  0.020
 8UM  plan-4  C13  0.020
 8UM  plan-4  C16  0.020
 8UM  plan-4  C18  0.020
 8UM  plan-4  N23  0.020
 8UM  plan-4  O26  0.020
 8UM  plan-4  H19  0.020

