# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 23:05:41 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(sc1CO)[C@H](CN)NC(=O)c2[nH]c(cc2)c3ccc(Cl)c(F)c3
#
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
 82M  82M  N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide  ligand  45  27  .  2022-07-23  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_82M
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
 82M  C10   C   CH2   0  -0.258   3.0754   1.5131   2.2537
 82M  N12   N   NH1   0  -0.655   1.6194   1.2013   0.3225
 82M  C13   C   C     0   0.516   1.1295   1.8216  -0.7778
 82M  C15   C   CR5   0   0.188  -0.2908   1.5871  -1.0640
 82M  C17   C   CR15  0  -0.373  -2.2941   1.4377  -2.0619
 82M  C20   C   CR6   0   0.090  -3.6014   0.5323  -0.0379
 82M  C21   C   CR16  0  -0.502  -4.8729   0.8565  -0.5147
 82M  C22   C   CR6   0   0.655  -5.9888   0.4036   0.1514
 82M  C26   C   CR16  0  -0.332  -3.4971  -0.2500   1.1144
 82M  C02   C   CR5   0   0.316   4.2048  -2.0492  -0.0175
 82M  C03   C   CR5   0  -0.284   5.4452  -1.5530  -0.2865
 82M  C04   C   CH2   0  -0.209   6.7101  -2.2455  -0.6592
 82M  C07   C   CR5   0   0.054   3.7726   0.0872   0.3364
 82M  C09   C   CH1   0  -0.171   2.9979   1.3120   0.7372
 82M  C16   C   CR15  0  -0.321  -0.9529   1.8061  -2.2537
 82M  C18   C   CR5   0   0.358  -2.4255   1.0094  -0.7518
 82M  C23   C   CR6   0  -0.251  -5.8869  -0.3667   1.2993
 82M  C25   C   CR16  0  -0.189  -4.6286  -0.6910   1.7797
 82M  F27   F   F     0  -0.294  -7.1999   0.7234  -0.3071
 82M  N08   N   N     0  -0.399   3.2755  -1.1041   0.3381
 82M  N11   N   NH2   0  -0.796   2.4265   2.7528   2.6289
 82M  N19   N   NR15  0  -0.707  -1.1998   1.0944  -0.1713
 82M  O05   O   OH1   0  -0.665   7.3313  -1.5098  -1.6879
 82M  O14   O   O     0  -0.475   1.7992   2.5485  -1.4971
 82M  S06   S   S2    0   0.242   5.4349   0.1621  -0.1010
 82M  CL24  CL  CL    0  -0.087  -7.3146  -0.8997   2.0979
 82M  H101  H   HCH2  0   0.210   2.6700   0.6168   2.7454
 82M  H102  H   HCH2  0   0.240   4.1292   1.5713   2.5332
 82M  H121  H   HNH1  0   0.400   1.1166   0.4077   0.6918
 82M  H171  H   HCR5  0   0.262  -3.0774   1.4558  -2.8027
 82M  H211  H   HCR6  0   0.285  -5.0011   1.4742  -1.3940
 82M  H261  H   HCR6  0   0.264  -2.5306  -0.5426   1.5023
 82M  H013  H   HCH3  0   0.251   2.9091  -3.6003  -0.7055
 82M  H012  H   HCH3  0   0.246   4.5750  -4.1226  -0.4565
 82M  H011  H   HCH3  0   0.253   3.5211  -3.8446   0.9244
 82M  H042  H   HCH2  0   0.232   7.3588  -2.3181   0.2221
 82M  H041  H   HCH2  0   0.221   6.4793  -3.2726  -0.9649
 82M  H091  H   HCH1  0   0.280   3.4248   2.1918   0.2551
 82M  H161  H   HCR5  0   0.263  -0.5042   2.1656  -3.1655
 82M  H251  H   HCR6  0   0.294  -4.5326  -1.2960   2.6705
 82M  H111  H   HNH2  0   0.344   1.4252   2.6628   2.5136
 82M  H112  H   HNH2  0   0.356   2.5777   2.9223   3.6146
 82M  H191  H   HNR5  0   0.417  -1.0337   0.9765   0.8162
 82M  H051  H   HOH1  0   0.462   8.2372  -1.8219  -1.7724
 82M  C01   C   CH3   0  -0.731   3.7868  -3.4804  -0.0692

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
 82M  C01  C02   single    1.492  0.020  1.492
 82M  C02  N08   aromatic  1.372  0.020  1.372
 82M  C02  C03   aromatic  1.363  0.020  1.363
 82M  N08  C07   aromatic  1.291  0.020  1.291
 82M  O05  C04   single    1.409  0.020  1.409
 82M  C04  C03   single    1.489  0.020  1.489
 82M  C03  S06   aromatic  1.725  0.020  1.725
 82M  C07  S06   aromatic  1.720  0.020  1.720
 82M  C07  C09   single    1.504  0.020  1.504
 82M  C10  C09   single    1.532  0.020  1.532
 82M  C10  N11   single    1.449  0.020  1.449
 82M  C09  N12   single    1.444  0.020  1.444
 82M  N12  C13   single    1.355  0.020  1.355
 82M  C13  O14   double    1.222  0.020  1.222
 82M  C13  C15   single    1.468  0.020  1.468
 82M  C16  C15   aromatic  1.379  0.020  1.379
 82M  C16  C17   aromatic  1.404  0.020  1.404
 82M  C15  N19   aromatic  1.366  0.020  1.366
 82M  C17  C18   aromatic  1.385  0.020  1.385
 82M  N19  C18   aromatic  1.359  0.020  1.359
 82M  C18  C20   single    1.456  0.020  1.456
 82M  C20  C21   aromatic  1.396  0.020  1.396
 82M  C20  C26   aromatic  1.397  0.020  1.397
 82M  C21  C22   aromatic  1.376  0.020  1.376
 82M  C26  C25   aromatic  1.385  0.020  1.385
 82M  C22  F27   single    1.334  0.020  1.334
 82M  C22  C23   aromatic  1.386  0.020  1.386
 82M  C25  C23   aromatic  1.385  0.020  1.385
 82M  C23  CL24  single    1.721  0.020  1.721
 82M  C10  H101  single    0.970  0.020  1.090
 82M  C10  H102  single    0.970  0.020  1.090
 82M  N12  H121  single    0.890  0.020  1.040
 82M  C17  H171  single    0.930  0.020  1.080
 82M  C21  H211  single    0.930  0.020  1.080
 82M  C26  H261  single    0.930  0.020  1.080
 82M  C01  H013  single    0.970  0.020  1.090
 82M  C01  H012  single    0.970  0.020  1.090
 82M  C01  H011  single    0.970  0.020  1.090
 82M  C04  H042  single    0.970  0.020  1.090
 82M  C04  H041  single    0.970  0.020  1.090
 82M  C09  H091  single    0.970  0.020  1.090
 82M  C16  H161  single    0.930  0.020  1.080
 82M  C25  H251  single    0.930  0.020  1.080
 82M  N11  H111  single    0.890  0.020  1.040
 82M  N11  H112  single    0.890  0.020  1.040
 82M  N19  H191  single    0.860  0.020  1.020
 82M  O05  H051  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
 82M  H102  C10  H101  106.55  3.000
 82M  H102  C10  N11   108.69  3.000
 82M  H101  C10  N11   114.61  3.000
 82M  H102  C10  C09   108.02  3.000
 82M  H101  C10  C09   108.49  3.000
 82M  N11   C10  C09   110.25  3.000
 82M  H121  N12  C09   115.52  3.000
 82M  H121  N12  C13   118.49  3.000
 82M  C09   N12  C13   122.92  3.000
 82M  O14   C13  C15   120.69  3.000
 82M  C15   C13  N12   115.79  3.000
 82M  O14   C13  N12   123.51  3.000
 82M  N19   C15  C16   107.55  3.000
 82M  N19   C15  C13   125.04  3.000
 82M  C16   C15  C13   127.41  3.000
 82M  H171  C17  C18   125.89  3.000
 82M  H171  C17  C16   126.56  3.000
 82M  C18   C17  C16   107.52  3.000
 82M  C18   C20  C26   121.86  3.000
 82M  C26   C20  C21   118.67  3.000
 82M  C18   C20  C21   119.47  3.000
 82M  H211  C21  C22   119.02  3.000
 82M  H211  C21  C20   121.19  3.000
 82M  C22   C21  C20   119.78  3.000
 82M  F27   C22  C23   118.99  3.000
 82M  C23   C22  C21   121.61  3.000
 82M  F27   C22  C21   119.40  3.000
 82M  H261  C26  C25   118.14  3.000
 82M  H261  C26  C20   120.93  3.000
 82M  C25   C26  C20   120.92  3.000
 82M  N08   C02  C03   114.63  3.000
 82M  C03   C02  C01   126.69  3.000
 82M  N08   C02  C01   118.68  3.000
 82M  S06   C03  C04   119.62  3.000
 82M  S06   C03  C02   109.59  3.000
 82M  C04   C03  C02   130.78  3.000
 82M  H041  C04  H042  106.65  3.000
 82M  H041  C04  O05   112.23  3.000
 82M  H042  C04  O05   111.13  3.000
 82M  H041  C04  C03   109.06  3.000
 82M  H042  C04  C03   109.40  3.000
 82M  O05   C04  C03   108.32  3.000
 82M  S06   C07  N08   114.37  3.000
 82M  S06   C07  C09   122.01  3.000
 82M  N08   C07  C09   123.57  3.000
 82M  H091  C09  C07   109.74  3.000
 82M  H091  C09  N12   107.98  3.000
 82M  C07   C09  N12   110.66  3.000
 82M  H091  C09  C10   108.18  3.000
 82M  N12   C09  C10   110.05  3.000
 82M  C07   C09  C10   110.17  3.000
 82M  H161  C16  C17   126.92  3.000
 82M  H161  C16  C15   125.65  3.000
 82M  C17   C16  C15   107.40  3.000
 82M  N19   C18  C20   122.65  3.000
 82M  C20   C18  C17   129.94  3.000
 82M  N19   C18  C17   107.41  3.000
 82M  CL24  C23  C25   121.35  3.000
 82M  CL24  C23  C22   119.70  3.000
 82M  C25   C23  C22   118.95  3.000
 82M  H251  C25  C23   119.83  3.000
 82M  H251  C25  C26   120.10  3.000
 82M  C23   C25  C26   120.07  3.000
 82M  C07   N08  C02   111.99  3.000
 82M  H112  N11  H111  105.89  3.000
 82M  H112  N11  C10   109.20  3.000
 82M  H111  N11  C10   109.73  3.000
 82M  H191  N19  C18   124.03  3.000
 82M  H191  N19  C15   124.93  3.000
 82M  C18   N19  C15   110.10  3.000
 82M  H051  O05  C04   108.05  3.000
 82M  C07   S06  C03    89.42  3.000
 82M  H011  C01  H012  107.67  3.000
 82M  H011  C01  H013  107.38  3.000
 82M  H012  C01  H013  108.09  3.000
 82M  H011  C01  C02   110.91  3.000
 82M  H012  C01  C02   112.06  3.000
 82M  H013  C01  C02   110.56  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
 82M  CONST_01  C18   C17  C16  C15     0.00   0.0  0
 82M  CONST_02  C17   C18  N19  C15     0.00   0.0  0
 82M  CONST_03  C20   C18  N19  C15   180.00   0.0  0
 82M  CONST_04  N19   C15  C16  C17     0.00   0.0  0
 82M  CONST_07  C16   C17  C18  C20   180.00   0.0  0
 82M  CONST_08  C23   C22  C21  C20     0.00   0.0  0
 82M  CONST_09  C23   C25  C26  C20     0.00   0.0  0
 82M  CONST_11  C25   C26  C20  C21     0.00   0.0  0
 82M  CONST_12  C25   C23  C22  C21     0.00   0.0  0
 82M  CONST_13  C18   C20  C21  C22   180.00   0.0  0
 82M  CONST_14  C26   C20  C21  C22     0.00   0.0  0
 82M  CONST_15  C26   C25  C23  C22     0.00   0.0  0
 82M  CONST_17  S06   C07  N08  C02     0.00   0.0  0
 82M  CONST_18  C07   S06  C03  C02     0.00   0.0  0
 82M  CONST_19  C07   N08  C02  C03     0.00   0.0  0
 82M  CONST_20  N08   C07  S06  C03     0.00   0.0  0
 82M  CONST_21  C18   N19  C15  C16     0.00   0.0  0
 82M  CONST_22  N19   C18  C17  C16     0.00   0.0  0
 82M  CONST_23  C25   C26  C20  C18   180.00   0.0  0
 82M  CONST_24  S06   C03  C02  N08     0.00   0.0  0
 82M  CONST_25  C17   C16  C15  C13   180.00   0.0  0
 82M  CONST_26  C18   N19  C15  C13   180.00   0.0  0
 82M  CONST_27  F27   C22  C21  C20   180.00   0.0  0
 82M  CONST_28  CL24  C23  C22  C21   180.00   0.0  0
 82M  CONST_29  CL24  C23  C25  C26   180.00   0.0  0
 82M  CONST_30  C07   N08  C02  C01   180.00   0.0  0
 82M  CONST_31  S06   C03  C02  C01   180.00   0.0  0
 82M  CONST_32  C09   C07  N08  C02   180.00   0.0  0
 82M  CONST_33  C09   C07  S06  C03   180.00   0.0  0
 82M  CONST_34  N08   C02  C03  C04   180.00   0.0  0
 82M  CONST_35  C07   S06  C03  C04   180.00   0.0  0
 82M  CONST_36  F27   C22  C23  C25   180.00   0.0  0
 82M  CONST_37  H171  C17  C16  C15   180.00   0.0  0
 82M  CONST_38  H191  N19  C18  C17   180.00   0.0  0
 82M  CONST_39  H251  C25  C26  C20   180.00   0.0  0
 82M  CONST_40  H261  C26  C20  C21   180.00   0.0  0
 82M  CONST_41  H211  C21  C20  C26   180.00   0.0  0
 82M  CONST_42  H161  C16  C17  C18   180.00   0.0  0
 82M  CONST_43  C09   N12  C13  C15   180.00   0.0  0
 82M  CONST_45  O14   C13  N12  C09     0.00   0.0  0
 82M  Var_01    C16   C15  C13  N12  -162.64  30.0  2
 82M  Var_02    O05   C04  C03  C02   137.52  30.0  2
 82M  Var_03    H013  C01  C02  C03  -126.59  30.0  2
 82M  Var_04    H111  N11  C10  C09    70.74  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
 82M  chir_01  C09  C07  C10  N12  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
 82M  plan-1  C02   0.020
 82M  plan-1  C03   0.020
 82M  plan-1  C04   0.020
 82M  plan-1  C07   0.020
 82M  plan-1  C09   0.020
 82M  plan-1  N08   0.020
 82M  plan-1  S06   0.020
 82M  plan-1  C01   0.020
 82M  plan-2  C13   0.020
 82M  plan-2  C15   0.020
 82M  plan-2  C17   0.020
 82M  plan-2  C20   0.020
 82M  plan-2  C16   0.020
 82M  plan-2  C18   0.020
 82M  plan-2  N19   0.020
 82M  plan-2  H171  0.020
 82M  plan-2  H161  0.020
 82M  plan-2  H191  0.020
 82M  plan-3  C20   0.020
 82M  plan-3  C21   0.020
 82M  plan-3  C22   0.020
 82M  plan-3  C26   0.020
 82M  plan-3  C18   0.020
 82M  plan-3  C23   0.020
 82M  plan-3  C25   0.020
 82M  plan-3  F27   0.020
 82M  plan-3  CL24  0.020
 82M  plan-3  H211  0.020
 82M  plan-3  H261  0.020
 82M  plan-3  H251  0.020
 82M  plan-4  N12   0.020
 82M  plan-4  C13   0.020
 82M  plan-4  C15   0.020
 82M  plan-4  C09   0.020
 82M  plan-4  O14   0.020
 82M  plan-4  H121  0.020

