# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 09:58:30 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: (4R)-N-(4-{[2-(dimethylamino)ethyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C
#
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
 B18  B18  (4R)-N-(4-{[2-(dimethylamino)ethyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide  ligand  55  31  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B18
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
 B18  C01   C  CR6   0  -0.061    1.5735  -0.0873  -0.3095
 B18  C02   C  CR16  0  -0.390    2.8520  -0.5856  -0.1127
 B18  C03   C  CR56  0   0.051    3.9239   0.3006  -0.0458
 B18  C04   C  CR56  0   0.360    3.6917   1.6924  -0.1931
 B18  C05   C  CR16  0  -0.285    2.4090   2.2003  -0.4064
 B18  C06   C  CR16  0  -0.309    1.3682   1.3032  -0.4625
 B18  C07   C  CR5   0   0.108    5.3255   0.1406   0.1592
 B18  C08   C  CR5   0   0.158    5.8603   1.3948   0.1227
 B18  N09   N  NR15  0  -0.743    4.8830   2.3292  -0.0924
 B18  C10   C  CH1   0  -0.365    6.1999  -1.0629   0.2928
 B18  C11   C  CH2   0  -0.279    7.4538  -0.6280   1.0530
 B18  N12   N  NH1   0  -0.643    8.0263   0.5993   0.5150
 B18  C13   C  C     0   0.490    7.2937   1.6866   0.2044
 B18  O14   O  O     0  -0.487    7.7587   2.7953  -0.0301
 B18  C15   C  C     0   0.579    0.4683  -1.0684  -0.3671
 B18  O16   O  O     0  -0.456    0.6480  -2.2632  -0.5372
 B18  N17   N  NH1   0  -0.727   -0.7988  -0.5862  -0.2052
 B18  C18   C  CR5   0   0.301   -1.9259  -1.3642  -0.2526
 B18  S19   S  S2    0   0.265   -1.8920  -3.0761  -0.5304
 B18  C20   C  CR15  0  -0.526   -3.6049  -3.0836  -0.4206
 B18  C21   C  CR5   0   0.221   -4.0635  -1.8298  -0.1845
 B18  N22   N  N     0  -0.459   -3.1045  -0.8597  -0.0901
 B18  C23   C  C     0   0.511   -5.5025  -1.4936  -0.0313
 B18  N24   N  NH1   0  -0.653   -5.7480  -0.2009   0.2132
 B18  O25   O  O     0  -0.491   -6.3667  -2.3554  -0.1291
 B18  C26   C  CH2   0  -0.261   -7.0728   0.3371   0.4217
 B18  C27   C  CH2   0  -0.295   -7.0978   1.8111   0.0380
 B18  N28   N  NT    0  -0.410   -8.3771   2.4277   0.3213
 B18  C29   C  CH3   0  -0.519   -8.2813   3.8716   0.2864
 B18  C30   C  CH3   0  -0.528   -9.4267   1.9656  -0.5634
 B18  C31   C  CH3   0  -0.651    6.5198  -1.6642  -1.0763
 B18  H02   H  HCR6  0   0.259    3.0130  -1.6498   0.0019
 B18  H05   H  HCR6  0   0.276    2.2341   3.2599  -0.5345
 B18  H06   H  HCR6  0   0.259    0.3805   1.6983  -0.6601
 B18  HN09  H  HNR5  0   0.416    5.0329   3.3240  -0.1512
 B18  H10   H  HCH1  0   0.265    5.7016  -1.8214   0.9025
 B18  H111  H  HCH2  0   0.252    7.2057  -0.4933   2.1110
 B18  H112  H  HCH2  0   0.262    8.2185  -1.4009   0.9940
 B18  HN12  H  HNH1  0   0.405    9.0186   0.7409   0.6315
 B18  HN17  H  HNH1  0   0.435   -0.9630   0.3871   0.0075
 B18  H20   H  HCR5  0   0.310   -4.1730  -3.9936  -0.5307
 B18  HN24  H  HNH1  0   0.405   -4.9538   0.4108   0.3316
 B18  H261  H  HCH2  0   0.244   -7.7760  -0.2386  -0.1794
 B18  H262  H  HCH2  0   0.238   -7.3774   0.2321   1.4678
 B18  H271  H  HCH2  0   0.239   -6.3363   2.3315   0.6268
 B18  H272  H  HCH2  0   0.203   -6.8055   1.9205  -1.0207
 B18  H291  H  HCH3  0   0.193   -8.0045   4.2675  -0.7036
 B18  H292  H  HCH3  0   0.234   -9.2403   4.3135   0.5608
 B18  H293  H  HCH3  0   0.234   -7.5365   4.2178   1.0043
 B18  H301  H  HCH3  0   0.237   -9.5668   0.8882  -0.4800
 B18  H302  H  HCH3  0   0.236  -10.3713   2.4359  -0.2876
 B18  H303  H  HCH3  0   0.194   -9.2329   2.1986  -1.6224
 B18  H311  H  HCH3  0   0.228    7.0574  -0.9516  -1.7033
 B18  H312  H  HCH3  0   0.235    7.1360  -2.5583  -0.9702
 B18  H313  H  HCH3  0   0.238    5.6080  -1.9499  -1.6010

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
 B18  C01  C15   single    1.479  0.020  1.479
 B18  C01  C06   aromatic  1.414  0.020  1.414
 B18  C01  C02   aromatic  1.386  0.020  1.386
 B18  C02  C03   aromatic  1.392  0.020  1.392
 B18  C02  H02   single    0.930  0.020  1.080
 B18  C03  C04   aromatic  1.419  0.020  1.419
 B18  C03  C07   aromatic  1.426  0.020  1.426
 B18  C04  C05   aromatic  1.396  0.020  1.396
 B18  C04  N09   aromatic  1.355  0.020  1.355
 B18  C05  C06   aromatic  1.375  0.020  1.375
 B18  C05  H05   single    0.930  0.020  1.080
 B18  C06  H06   single    0.930  0.020  1.080
 B18  C07  C10   single    1.494  0.020  1.494
 B18  C07  C08   aromatic  1.364  0.020  1.364
 B18  C08  N09   aromatic  1.369  0.020  1.369
 B18  C08  C13   single    1.465  0.020  1.465
 B18  N09  HN09  single    0.860  0.020  1.020
 B18  C10  C31   single    1.529  0.020  1.529
 B18  C10  C11   single    1.529  0.020  1.529
 B18  C10  H10   single    0.970  0.020  1.090
 B18  C11  N12   single    1.457  0.020  1.457
 B18  C11  H111  single    0.970  0.020  1.090
 B18  C11  H112  single    0.970  0.020  1.090
 B18  N12  C13   single    1.347  0.020  1.347
 B18  N12  HN12  single    0.860  0.020  1.020
 B18  C13  O14   double    1.225  0.020  1.225
 B18  C15  O16   double    1.220  0.020  1.220
 B18  C15  N17   single    1.365  0.020  1.365
 B18  N17  C18   single    1.370  0.020  1.370
 B18  N17  HN17  single    0.860  0.020  1.020
 B18  C18  S19   aromatic  1.735  0.020  1.735
 B18  C18  N22   aromatic  1.292  0.020  1.292
 B18  S19  C20   aromatic  1.716  0.020  1.716
 B18  C20  C21   aromatic  1.356  0.020  1.356
 B18  C20  H20   single    0.930  0.020  1.080
 B18  C21  C23   single    1.486  0.020  1.486
 B18  C21  N22   aromatic  1.367  0.020  1.367
 B18  C23  O25   double    1.224  0.020  1.224
 B18  C23  N24   single    1.338  0.020  1.338
 B18  N24  C26   single    1.445  0.020  1.445
 B18  N24  HN24  single    0.860  0.020  1.020
 B18  C26  C27   single    1.523  0.020  1.523
 B18  C26  H261  single    0.970  0.020  1.090
 B18  C26  H262  single    0.970  0.020  1.090
 B18  C27  N28   single    1.448  0.020  1.448
 B18  C27  H271  single    0.970  0.020  1.090
 B18  C27  H272  single    0.970  0.020  1.090
 B18  N28  C30   single    1.448  0.020  1.448
 B18  N28  C29   single    1.448  0.020  1.448
 B18  C29  H291  single    0.970  0.020  1.090
 B18  C29  H292  single    0.970  0.020  1.090
 B18  C29  H293  single    0.970  0.020  1.090
 B18  C30  H301  single    0.970  0.020  1.090
 B18  C30  H302  single    0.970  0.020  1.090
 B18  C30  H303  single    0.970  0.020  1.090
 B18  C31  H311  single    0.970  0.020  1.090
 B18  C31  H312  single    0.970  0.020  1.090
 B18  C31  H313  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
 B18  C15   C01  C06   122.66  3.000
 B18  C06   C01  C02   120.19  3.000
 B18  C15   C01  C02   117.15  3.000
 B18  H02   C02  C03   120.41  3.000
 B18  H02   C02  C01   120.38  3.000
 B18  C03   C02  C01   119.21  3.000
 B18  C07   C03  C04   106.62  3.000
 B18  C07   C03  C02   133.82  3.000
 B18  C04   C03  C02   119.56  3.000
 B18  N09   C04  C05   130.43  3.000
 B18  N09   C04  C03   108.03  3.000
 B18  C05   C04  C03   121.54  3.000
 B18  H05   C05  C06   120.79  3.000
 B18  H05   C05  C04   121.54  3.000
 B18  C06   C05  C04   117.67  3.000
 B18  H06   C06  C05   117.39  3.000
 B18  H06   C06  C01   120.76  3.000
 B18  C05   C06  C01   121.82  3.000
 B18  C10   C07  C08   120.91  3.000
 B18  C08   C07  C03   106.17  3.000
 B18  C10   C07  C03   132.76  3.000
 B18  C13   C08  N09   124.83  3.000
 B18  C13   C08  C07   124.42  3.000
 B18  N09   C08  C07   110.60  3.000
 B18  HN09  N09  C08   125.22  3.000
 B18  HN09  N09  C04   126.20  3.000
 B18  C08   N09  C04   108.58  3.000
 B18  H10   C10  C31   108.77  3.000
 B18  H10   C10  C11   107.08  3.000
 B18  C31   C10  C11   112.66  3.000
 B18  H10   C10  C07   110.01  3.000
 B18  C11   C10  C07   107.17  3.000
 B18  C31   C10  C07   111.06  3.000
 B18  H112  C11  H111  107.38  3.000
 B18  H112  C11  N12   107.57  3.000
 B18  H111  C11  N12   110.01  3.000
 B18  H112  C11  C10   110.30  3.000
 B18  H111  C11  C10   109.23  3.000
 B18  N12   C11  C10   112.21  3.000
 B18  HN12  N12  C13   116.62  3.000
 B18  HN12  N12  C11   117.51  3.000
 B18  C13   N12  C11   123.45  3.000
 B18  O14   C13  N12   124.63  3.000
 B18  O14   C13  C08   122.75  3.000
 B18  N12   C13  C08   112.59  3.000
 B18  N17   C15  O16   119.94  3.000
 B18  N17   C15  C01   117.04  3.000
 B18  O16   C15  C01   123.02  3.000
 B18  HN17  N17  C18   114.88  3.000
 B18  HN17  N17  C15   121.09  3.000
 B18  C18   N17  C15   123.96  3.000
 B18  N22   C18  S19   115.04  3.000
 B18  N22   C18  N17   121.61  3.000
 B18  S19   C18  N17   123.35  3.000
 B18  C20   S19  C18    88.55  3.000
 B18  H20   C20  C21   128.31  3.000
 B18  H20   C20  S19   121.53  3.000
 B18  C21   C20  S19   110.16  3.000
 B18  C23   C21  N22   120.77  3.000
 B18  N22   C21  C20   115.52  3.000
 B18  C23   C21  C20   123.70  3.000
 B18  C21   N22  C18   110.73  3.000
 B18  O25   C23  N24   124.40  3.000
 B18  N24   C23  C21   114.52  3.000
 B18  O25   C23  C21   121.07  3.000
 B18  HN24  N24  C26   118.61  3.000
 B18  HN24  N24  C23   117.54  3.000
 B18  C26   N24  C23   123.65  3.000
 B18  H262  C26  H261  107.27  3.000
 B18  H262  C26  C27   109.21  3.000
 B18  H261  C26  C27   111.21  3.000
 B18  H262  C26  N24   110.94  3.000
 B18  H261  C26  N24   108.38  3.000
 B18  C27   C26  N24   109.82  3.000
 B18  H272  C27  H271  106.54  3.000
 B18  H272  C27  N28   112.30  3.000
 B18  H271  C27  N28   107.89  3.000
 B18  H272  C27  C26   109.46  3.000
 B18  H271  C27  C26   108.25  3.000
 B18  N28   C27  C26   112.16  3.000
 B18  C30   N28  C29   110.57  3.000
 B18  C29   N28  C27   111.19  3.000
 B18  C30   N28  C27   112.64  3.000
 B18  H293  C29  H292  107.82  3.000
 B18  H293  C29  H291  107.81  3.000
 B18  H292  C29  H291  107.54  3.000
 B18  H293  C29  N28   110.23  3.000
 B18  H292  C29  N28   109.87  3.000
 B18  H291  C29  N28   113.38  3.000
 B18  H303  C30  H302  107.72  3.000
 B18  H303  C30  H301  107.78  3.000
 B18  H302  C30  H301  107.20  3.000
 B18  H303  C30  N28   113.09  3.000
 B18  H302  C30  N28   109.61  3.000
 B18  H301  C30  N28   111.21  3.000
 B18  H313  C31  H312  107.73  3.000
 B18  H313  C31  H311  107.87  3.000
 B18  H312  C31  H311  108.24  3.000
 B18  H313  C31  C10   111.04  3.000
 B18  H312  C31  C10   110.69  3.000
 B18  H311  C31  C10   111.15  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
 B18  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 B18  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 B18  CONST_03  C07   C03  C02  C01   180.00   0.0  0
 B18  CONST_04  C05   C06  C01  C02     0.00   0.0  0
 B18  CONST_05  C05   C04  C03  C02     0.00   0.0  0
 B18  CONST_06  N09   C04  C03  C02   180.00   0.0  0
 B18  CONST_07  C08   C07  C03  C02   180.00   0.0  0
 B18  CONST_08  C06   C01  C02  C03     0.00   0.0  0
 B18  CONST_09  C06   C05  C04  C03     0.00   0.0  0
 B18  CONST_10  C08   N09  C04  C03     0.00   0.0  0
 B18  CONST_11  N09   C08  C07  C03     0.00   0.0  0
 B18  CONST_12  C08   C07  C03  C04     0.00   0.0  0
 B18  CONST_13  C07   C08  N09  C04     0.00   0.0  0
 B18  CONST_14  C07   C03  C04  C05   180.00   0.0  0
 B18  CONST_15  C08   N09  C04  C05   180.00   0.0  0
 B18  CONST_16  N09   C04  C05  C06   180.00   0.0  0
 B18  CONST_17  N09   C04  C03  C07     0.00   0.0  0
 B18  CONST_18  C21   C20  S19  C18     0.00   0.0  0
 B18  CONST_19  C20   C21  N22  C18     0.00   0.0  0
 B18  CONST_20  C21   N22  C18  S19     0.00   0.0  0
 B18  CONST_21  N22   C21  C20  S19     0.00   0.0  0
 B18  CONST_22  N22   C18  S19  C20     0.00   0.0  0
 B18  CONST_24  C15   C01  C02  C03   180.00   0.0  0
 B18  CONST_25  C15   C01  C06  C05   180.00   0.0  0
 B18  CONST_26  C20   S19  C18  N17   180.00   0.0  0
 B18  CONST_27  C21   N22  C18  N17   180.00   0.0  0
 B18  CONST_28  C23   C21  N22  C18   180.00   0.0  0
 B18  CONST_29  C23   C21  C20  S19   180.00   0.0  0
 B18  CONST_30  O14   C13  N12  C11   180.00   0.0  0
 B18  CONST_31  H05   C05  C06  C01   180.00   0.0  0
 B18  CONST_32  H06   C06  C01  C02   180.00   0.0  0
 B18  CONST_33  HN09  N09  C04  C03   180.00   0.0  0
 B18  CONST_34  H02   C02  C03  C04   180.00   0.0  0
 B18  CONST_35  H20   C20  S19  C18   180.00   0.0  0
 B18  CONST_36  HN12  N12  C13  C08   180.00   0.0  0
 B18  CONST_37  C18   N17  C15  C01   180.00   0.0  0
 B18  CONST_38  S19   C18  N17  C15     0.00   0.0  0
 B18  CONST_39  N22   C18  N17  C15   180.00   0.0  0
 B18  CONST_40  HN17  N17  C18  S19   180.00   0.0  0
 B18  CONST_41  C18   N17  C15  O16     0.00   0.0  0
 B18  CONST_42  C26   N24  C23  C21   180.00   0.0  0
 B18  CONST_43  HN24  N24  C23  C21     0.00   0.0  0
 B18  CONST_44  C26   N24  C23  O25     0.00   0.0  0
 B18  Var_01    N12   C13  C08  C07    -9.05  30.0  1
 B18  Var_02    C13   N12  C11  C10    45.73  30.0  1
 B18  Var_03    O16   C15  C01  C02   -16.14  30.0  2
 B18  Var_04    O25   C23  C21  C20    -0.87  30.0  2
 B18  Var_05    C27   C26  N24  C23  -153.98  30.0  3
 B18  Var_06    N28   C27  C26  N24  -175.69  30.0  3
 B18  Var_07    C30   N28  C27  C26   -70.30  30.0  3
 B18  Var_08    H301  C30  N28  C27    59.88  30.0  3
 B18  Var_09    H291  C29  N28  C27    63.02  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
 B18  chir_01  C10  C07  C31  C11  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
 B18  plan-1  N17   0.020
 B18  plan-1  C18   0.020
 B18  plan-1  S19   0.020
 B18  plan-1  C20   0.020
 B18  plan-1  C21   0.020
 B18  plan-1  N22   0.020
 B18  plan-1  C23   0.020
 B18  plan-1  H20   0.020
 B18  plan-2  C01   0.020
 B18  plan-2  C02   0.020
 B18  plan-2  C03   0.020
 B18  plan-2  C04   0.020
 B18  plan-2  C05   0.020
 B18  plan-2  C06   0.020
 B18  plan-2  C07   0.020
 B18  plan-2  C08   0.020
 B18  plan-2  N09   0.020
 B18  plan-2  C10   0.020
 B18  plan-2  C13   0.020
 B18  plan-2  C15   0.020
 B18  plan-2  H02   0.020
 B18  plan-2  H05   0.020
 B18  plan-2  H06   0.020
 B18  plan-2  HN09  0.020
 B18  plan-3  C01   0.020
 B18  plan-3  C15   0.020
 B18  plan-3  O16   0.020
 B18  plan-3  N17   0.020
 B18  plan-3  C18   0.020
 B18  plan-3  HN17  0.020
 B18  plan-4  C21   0.020
 B18  plan-4  C23   0.020
 B18  plan-4  N24   0.020
 B18  plan-4  O25   0.020
 B18  plan-4  C26   0.020
 B18  plan-4  HN24  0.020
 B18  plan-5  C08   0.020
 B18  plan-5  C11   0.020
 B18  plan-5  N12   0.020
 B18  plan-5  C13   0.020
 B18  plan-5  O14   0.020
 B18  plan-5  HN12  0.020

