# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 17:50:23 2022
#   Inital geometry file: a 107 line input string
#   Ligand name: 3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc2c(c1)n(CCO)cc2c3cccc(c3)C(N)=S
#
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
 UK7  UK7  3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide  ligand  42  23  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UK7
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
 UK7  C02  C  C     0   0.132  17.4090  -34.7936  -21.4354
 UK7  C03  C  CR6   0   0.096  18.2306  -34.9806  -22.6558
 UK7  C04  C  CR16  0  -0.384  19.1513  -34.0084  -23.0430
 UK7  C05  C  CR6   0   0.087  19.9225  -34.1569  -24.1965
 UK7  C06  C  CR5   0  -0.012  20.8706  -33.1227  -24.6045
 UK7  C07  C  CR15  0  -0.069  22.0882  -33.3422  -25.1954
 UK7  C10  C  CH2   0  -0.152  23.9023  -32.0959  -27.5958
 UK7  C12  C  CR56  0   0.404  21.9297  -31.1364  -25.0012
 UK7  C13  C  CR56  0   0.019  20.7509  -31.6974  -24.4696
 UK7  C14  C  CR16  0  -0.374  19.7560  -30.8324  -23.9933
 UK7  C15  C  CR16  0  -0.290  19.9696  -29.4718  -24.0320
 UK7  C16  C  CR6   0   0.085  21.1645  -28.9226  -24.5391
 UK7  C17  C  CH2   0  -0.355  21.3631  -27.4290  -24.5379
 UK7  C19  C  CR16  0  -0.372  22.1445  -29.7578  -25.0396
 UK7  C20  C  CR16  0  -0.322  19.7684  -35.3280  -24.9433
 UK7  C21  C  CR16  0  -0.224  18.8686  -36.3074  -24.5521
 UK7  C22  C  CR16  0  -0.292  18.0850  -36.1337  -23.4229
 UK7  N01  N  NH2   0  -0.723  18.0119  -34.2100  -20.4141
 UK7  N08  N  NR5   0  -0.525  22.7313  -32.1631  -25.4241
 UK7  N18  N  NH2   0  -0.788  20.2607  -26.7469  -25.1991
 UK7  O11  O  OH1   0  -0.658  23.1033  -31.0268  -28.0346
 UK7  S23  S  S1    0  -0.360  15.8143  -35.2713  -21.3770
 UK7  H1   H  HCR6  0   0.262  19.2664  -33.1121  -22.4463
 UK7  H2   H  HCR5  0   0.287  22.5645  -34.2786  -25.4464
 UK7  H3   H  HCH2  0   0.273  24.6578  -32.8529  -25.7484
 UK7  H4   H  HCH2  0   0.268  24.4808  -31.1098  -25.7672
 UK7  H5   H  HCH2  0   0.205  23.4807  -33.0665  -27.8867
 UK7  H6   H  HCH2  0   0.209  24.9195  -32.0519  -28.0058
 UK7  H7   H  HCR6  0   0.240  18.8218  -31.2175  -23.6043
 UK7  H8   H  HCR6  0   0.236  19.2000  -28.8022  -23.6689
 UK7  H9   H  HCH2  0   0.212  22.3483  -27.2030  -24.9677
 UK7  H10  H  HCH2  0   0.231  21.3963  -27.0761  -23.5029
 UK7  H11  H  HCR6  0   0.254  23.0531  -29.3417  -25.4578
 UK7  H12  H  HCR6  0   0.253  20.3441  -35.4641  -25.8504
 UK7  H13  H  HCR6  0   0.261  18.7663  -37.2076  -25.1438
 UK7  H14  H  HCR6  0   0.257  17.3682  -36.8887  -23.1296
 UK7  H15  H  HNH2  0   0.416  17.5037  -34.0186  -19.5648
 UK7  H16  H  HNH2  0   0.424  18.9997  -34.0062  -20.4152
 UK7  H17  H  HNH2  0   0.349  20.3846  -25.7462  -25.1119
 UK7  H18  H  HNH2  0   0.340  20.2881  -26.9469  -26.1912
 UK7  H20  H  HOH1  0   0.456  22.9726  -31.1144  -28.9831
 UK7  C09  C  CH2   0  -0.354  24.0116  -32.0412  -26.0850

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
 UK7  O11  C10  single    1.405  0.020  1.405
 UK7  C10  C09  single    1.516  0.020  1.516
 UK7  C09  N08  single    1.446  0.020  1.446
 UK7  N18  C17  single    1.455  0.020  1.455
 UK7  N08  C07  aromatic  1.362  0.020  1.362
 UK7  N08  C12  aromatic  1.369  0.020  1.369
 UK7  C07  C06  aromatic  1.371  0.020  1.371
 UK7  C20  C21  aromatic  1.386  0.020  1.386
 UK7  C20  C05  aromatic  1.397  0.020  1.397
 UK7  C12  C19  aromatic  1.396  0.020  1.396
 UK7  C12  C13  aromatic  1.410  0.020  1.410
 UK7  C19  C16  aromatic  1.382  0.020  1.382
 UK7  C21  C22  aromatic  1.385  0.020  1.385
 UK7  C06  C13  aromatic  1.437  0.020  1.437
 UK7  C06  C05  single    1.461  0.020  1.461
 UK7  C13  C14  aromatic  1.402  0.020  1.402
 UK7  C16  C17  single    1.507  0.020  1.507
 UK7  C16  C15  aromatic  1.410  0.020  1.410
 UK7  C05  C04  aromatic  1.396  0.020  1.396
 UK7  C14  C15  aromatic  1.378  0.020  1.378
 UK7  C22  C03  aromatic  1.393  0.020  1.393
 UK7  C04  C03  aromatic  1.394  0.020  1.394
 UK7  C03  C02  single    1.483  0.020  1.483
 UK7  C02  S23  double    1.666  0.020  1.666
 UK7  C02  N01  single    1.322  0.020  1.322
 UK7  C04  H1   single    0.930  0.020  1.080
 UK7  C07  H2   single    0.930  0.020  1.080
 UK7  C09  H3   single    0.970  0.020  1.090
 UK7  C09  H4   single    0.970  0.020  1.090
 UK7  C10  H5   single    0.970  0.020  1.090
 UK7  C10  H6   single    0.970  0.020  1.090
 UK7  C14  H7   single    0.930  0.020  1.080
 UK7  C15  H8   single    0.930  0.020  1.080
 UK7  C17  H9   single    0.970  0.020  1.090
 UK7  C17  H10  single    0.970  0.020  1.090
 UK7  C19  H11  single    0.930  0.020  1.080
 UK7  C20  H12  single    0.930  0.020  1.080
 UK7  C21  H13  single    0.930  0.020  1.080
 UK7  C22  H14  single    0.930  0.020  1.080
 UK7  N01  H15  single    0.860  0.020  1.020
 UK7  N01  H16  single    0.860  0.020  1.020
 UK7  N18  H17  single    0.890  0.020  1.040
 UK7  N18  H18  single    0.890  0.020  1.040
 UK7  O11  H20  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
 UK7  S23  C02  N01  122.43  3.000
 UK7  N01  C02  C03  116.02  3.000
 UK7  S23  C02  C03  121.54  3.000
 UK7  C22  C03  C04  119.58  3.000
 UK7  C04  C03  C02  120.43  3.000
 UK7  C22  C03  C02  119.98  3.000
 UK7  H1   C04  C05  119.00  3.000
 UK7  H1   C04  C03  119.64  3.000
 UK7  C05  C04  C03  121.36  3.000
 UK7  C20  C05  C06  121.03  3.000
 UK7  C06  C05  C04  120.94  3.000
 UK7  C20  C05  C04  118.03  3.000
 UK7  C13  C06  C07  105.86  3.000
 UK7  C13  C06  C05  128.46  3.000
 UK7  C07  C06  C05  125.68  3.000
 UK7  H2   C07  N08  120.20  3.000
 UK7  H2   C07  C06  129.09  3.000
 UK7  N08  C07  C06  110.67  3.000
 UK7  H6   C10  H5   107.01  3.000
 UK7  H6   C10  O11  112.32  3.000
 UK7  H5   C10  O11  111.82  3.000
 UK7  H6   C10  C09  107.71  3.000
 UK7  H5   C10  C09  108.90  3.000
 UK7  O11  C10  C09  108.95  3.000
 UK7  N08  C12  C19  129.93  3.000
 UK7  C19  C12  C13  122.16  3.000
 UK7  N08  C12  C13  107.91  3.000
 UK7  C14  C13  C12  118.43  3.000
 UK7  C14  C13  C06  134.69  3.000
 UK7  C12  C13  C06  106.85  3.000
 UK7  H7   C14  C15  119.68  3.000
 UK7  H7   C14  C13  121.00  3.000
 UK7  C15  C14  C13  119.32  3.000
 UK7  H8   C15  C16  118.83  3.000
 UK7  H8   C15  C14  119.41  3.000
 UK7  C16  C15  C14  121.76  3.000
 UK7  C19  C16  C17  120.40  3.000
 UK7  C17  C16  C15  119.85  3.000
 UK7  C19  C16  C15  119.75  3.000
 UK7  H10  C17  H9   106.06  3.000
 UK7  H10  C17  N18  107.55  3.000
 UK7  H9   C17  N18  113.91  3.000
 UK7  H10  C17  C16  108.93  3.000
 UK7  H9   C17  C16  108.78  3.000
 UK7  N18  C17  C16  111.37  3.000
 UK7  H11  C19  C16  120.17  3.000
 UK7  H11  C19  C12  121.27  3.000
 UK7  C16  C19  C12  118.55  3.000
 UK7  H12  C20  C21  119.51  3.000
 UK7  H12  C20  C05  119.63  3.000
 UK7  C21  C20  C05  120.85  3.000
 UK7  H13  C21  C22  119.76  3.000
 UK7  H13  C21  C20  119.66  3.000
 UK7  C22  C21  C20  120.57  3.000
 UK7  H14  C22  C21  120.56  3.000
 UK7  H14  C22  C03  119.87  3.000
 UK7  C21  C22  C03  119.58  3.000
 UK7  H16  N01  H15  117.15  3.000
 UK7  H16  N01  C02  122.35  3.000
 UK7  H15  N01  C02  120.32  3.000
 UK7  C12  N08  C09  126.60  3.000
 UK7  C12  N08  C07  108.71  3.000
 UK7  C09  N08  C07  124.58  3.000
 UK7  H18  N18  H17  106.05  3.000
 UK7  H18  N18  C17  109.39  3.000
 UK7  H17  N18  C17  109.36  3.000
 UK7  H20  O11  C10  108.42  3.000
 UK7  H4   C09  H3   106.90  3.000
 UK7  H4   C09  N08  108.65  3.000
 UK7  H3   C09  N08  108.71  3.000
 UK7  H4   C09  C10  110.63  3.000
 UK7  H3   C09  C10  108.87  3.000
 UK7  N08  C09  C10  112.88  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
 UK7  CONST_01  C20  C21  C22  C03    0.00   0.0  0
 UK7  CONST_02  C20  C05  C04  C03    0.00   0.0  0
 UK7  CONST_03  C06  C05  C04  C03  180.00   0.0  0
 UK7  CONST_04  C21  C20  C05  C04    0.00   0.0  0
 UK7  CONST_07  C21  C22  C03  C04    0.00   0.0  0
 UK7  CONST_08  C22  C21  C20  C05    0.00   0.0  0
 UK7  CONST_09  N08  C07  C06  C05  180.00   0.0  0
 UK7  CONST_10  C12  C13  C06  C05  180.00   0.0  0
 UK7  CONST_11  C14  C13  C06  C05    0.00   0.0  0
 UK7  CONST_12  C22  C03  C04  C05    0.00   0.0  0
 UK7  CONST_13  C12  N08  C07  C06    0.00   0.0  0
 UK7  CONST_14  N08  C12  C13  C06    0.00   0.0  0
 UK7  CONST_15  C19  C12  C13  C06  180.00   0.0  0
 UK7  CONST_16  C15  C14  C13  C06  180.00   0.0  0
 UK7  CONST_17  C21  C20  C05  C06  180.00   0.0  0
 UK7  CONST_18  C19  C12  N08  C07  180.00   0.0  0
 UK7  CONST_19  C13  C12  N08  C07    0.00   0.0  0
 UK7  CONST_20  C12  C13  C06  C07    0.00   0.0  0
 UK7  CONST_21  C14  C13  C06  C07  180.00   0.0  0
 UK7  CONST_23  C15  C16  C19  C12    0.00   0.0  0
 UK7  CONST_24  C15  C14  C13  C12    0.00   0.0  0
 UK7  CONST_25  C16  C19  C12  C13    0.00   0.0  0
 UK7  CONST_26  N08  C07  C06  C13    0.00   0.0  0
 UK7  CONST_28  C16  C15  C14  C13    0.00   0.0  0
 UK7  CONST_29  N08  C12  C13  C14  180.00   0.0  0
 UK7  CONST_30  C19  C12  C13  C14    0.00   0.0  0
 UK7  CONST_31  C19  C16  C15  C14    0.00   0.0  0
 UK7  CONST_32  N08  C12  C19  C16  180.00   0.0  0
 UK7  CONST_33  C21  C22  C03  C02  180.00   0.0  0
 UK7  CONST_34  C05  C04  C03  C02  180.00   0.0  0
 UK7  CONST_35  C09  N08  C07  C06  180.00   0.0  0
 UK7  CONST_36  C19  C12  N08  C09    0.00   0.0  0
 UK7  CONST_37  C13  C12  N08  C09  180.00   0.0  0
 UK7  CONST_38  C17  C16  C19  C12  180.00   0.0  0
 UK7  CONST_39  C17  C16  C15  C14  180.00   0.0  0
 UK7  CONST_40  H13  C21  C22  C03  180.00   0.0  0
 UK7  CONST_41  H12  C20  C05  C04  180.00   0.0  0
 UK7  CONST_42  H14  C22  C03  C04  180.00   0.0  0
 UK7  CONST_43  H2   C07  C06  C05    0.00   0.0  0
 UK7  CONST_44  H7   C14  C13  C06    0.00   0.0  0
 UK7  CONST_45  H1   C04  C05  C06    0.00   0.0  0
 UK7  CONST_46  H11  C19  C12  C13  180.00   0.0  0
 UK7  CONST_47  H8   C15  C14  C13  180.00   0.0  0
 UK7  Var_01    S23  C02  C03  C04  141.76  30.0  2
 UK7  Var_02    C10  C09  N08  C07   81.01  30.0  2
 UK7  Var_03    N18  C17  C16  C15  -53.75  30.0  2
 UK7  Var_04    O11  C10  C09  N08   60.97  30.0  2
 UK7  Var_05    H15  N01  C02  C03  177.63  30.0  2
 UK7  Var_06    H17  N18  C17  C16  175.21  30.0  3

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
 UK7  plan-1  C02  0.020
 UK7  plan-1  C03  0.020
 UK7  plan-1  C04  0.020
 UK7  plan-1  C05  0.020
 UK7  plan-1  C06  0.020
 UK7  plan-1  C20  0.020
 UK7  plan-1  C21  0.020
 UK7  plan-1  C22  0.020
 UK7  plan-1  H1   0.020
 UK7  plan-1  H12  0.020
 UK7  plan-1  H13  0.020
 UK7  plan-1  H14  0.020
 UK7  plan-2  C05  0.020
 UK7  plan-2  C06  0.020
 UK7  plan-2  C07  0.020
 UK7  plan-2  C12  0.020
 UK7  plan-2  C13  0.020
 UK7  plan-2  C14  0.020
 UK7  plan-2  C15  0.020
 UK7  plan-2  C16  0.020
 UK7  plan-2  C17  0.020
 UK7  plan-2  C19  0.020
 UK7  plan-2  N08  0.020
 UK7  plan-2  H2   0.020
 UK7  plan-2  H7   0.020
 UK7  plan-2  H8   0.020
 UK7  plan-2  H11  0.020
 UK7  plan-2  C09  0.020
 UK7  plan-3  C02  0.020
 UK7  plan-3  C03  0.020
 UK7  plan-3  N01  0.020
 UK7  plan-3  S23  0.020

