# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 01:58:15 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nc(sc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2
#
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
 2WE  2WE  2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide  ligand  36  22  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2WE
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
 2WE  O2   O  O2    0  -0.445  -3.4545  -2.3560   0.0474
 2WE  C3   C  CR5   0   0.621  -2.9880  -1.1224   0.0654
 2WE  C4   C  CR5   0  -0.465  -3.7960  -0.0018   0.1211
 2WE  S5   S  S2    0   0.279  -2.7856   1.3947   0.1207
 2WE  C6   C  CR5   0   0.049  -1.4011   0.3906   0.0370
 2WE  N7   N  N     0  -0.433  -1.6620  -0.8837   0.0169
 2WE  C8   C  CR6   0   0.217  -0.0444   0.9328   0.0062
 2WE  C9   C  CR16  0  -0.413   0.2046   2.3046  -0.0628
 2WE  C10  C  CR16  0  -0.050   1.5195   2.7220  -0.0862
 2WE  N11  N  N     0  -0.420   2.5642   1.9020  -0.0435
 2WE  C12  C  CR6   0   0.558   2.3260   0.6030   0.0139
 2WE  C13  C  CR16  0  -0.450   1.0350   0.0664   0.0404
 2WE  N14  N  NH1   0  -0.752   3.3869  -0.2905   0.0748
 2WE  C15  C  C     0   0.588   4.7169  -0.0726  -0.1735
 2WE  O16  O  O     0  -0.452   5.1834   0.9959  -0.5110
 2WE  C17  C  CH1   0  -0.443   5.5499  -1.2905   0.0063
 2WE  C18  C  CH2   0  -0.463   6.7413  -1.4655  -0.9009
 2WE  C19  C  CH2   0  -0.463   6.9547  -1.1050   0.5213
 2WE  C20  C  C     0   0.511  -5.2641   0.0384   0.2013
 2WE  O21  O  O     0  -0.471  -5.9110  -0.9785   0.4079
 2WE  N22  N  NH2   0  -0.826  -5.8370   1.2492   0.0596
 2WE  H1   H  HCR6  0   0.273  -0.5892   3.0386  -0.1013
 2WE  H2   H  HCR6  0   0.274   1.7465   3.7804  -0.1376
 2WE  H3   H  HCR6  0   0.288   0.8825  -1.0036   0.0871
 2WE  H4   H  HNH1  0   0.424   3.1262  -1.2446   0.2715
 2WE  H5   H  HCH1  0   0.285   5.0380  -2.1945   0.3141
 2WE  H6   H  HCH2  0   0.267   6.9620  -2.4754  -1.2190
 2WE  H7   H  HCH2  0   0.261   6.9054  -0.7050  -1.6531
 2WE  H8   H  HCH2  0   0.261   7.2666  -0.0953   0.7531
 2WE  H9   H  HCH2  0   0.267   7.3239  -1.8631   1.1989
 2WE  H10  H  HNH2  0   0.409  -5.3466   2.0599  -0.2780
 2WE  H11  H  HNH2  0   0.409  -6.8422   1.3125   0.0682
 2WE  C1   C  CH3   0  -0.421  -2.5108  -3.4238  -0.0090
 2WE  H12  H  HCH3  0   0.253  -3.0997  -4.3365  -0.0112
 2WE  H13  H  HCH3  0   0.237  -1.9081  -3.3802  -0.9162
 2WE  H14  H  HCH3  0   0.238  -1.8508  -3.4216   0.8584

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
 2WE  C10  N11  aromatic  1.329  0.020  1.329
 2WE  C10  C9   aromatic  1.380  0.020  1.380
 2WE  N11  C12  aromatic  1.322  0.020  1.322
 2WE  C9   C8   aromatic  1.396  0.020  1.396
 2WE  C12  N14  single    1.388  0.020  1.388
 2WE  C12  C13  aromatic  1.398  0.020  1.398
 2WE  N14  C15  single    1.370  0.020  1.370
 2WE  C8   C13  aromatic  1.385  0.020  1.385
 2WE  C8   C6   single    1.461  0.020  1.461
 2WE  C17  C15  single    1.486  0.020  1.486
 2WE  C17  C19  single    1.508  0.020  1.508
 2WE  C17  C18  single    1.508  0.020  1.508
 2WE  C15  O16  double    1.214  0.020  1.214
 2WE  S5   C6   aromatic  1.712  0.020  1.712
 2WE  S5   C4   aromatic  1.724  0.020  1.724
 2WE  C19  C18  single    1.483  0.020  1.483
 2WE  C6   N7   aromatic  1.301  0.020  1.301
 2WE  O21  C20  double    1.223  0.020  1.223
 2WE  N7   C3   aromatic  1.348  0.020  1.348
 2WE  C4   C20  single    1.471  0.020  1.471
 2WE  C4   C3   aromatic  1.383  0.020  1.383
 2WE  C20  N22  single    1.347  0.020  1.347
 2WE  C3   O2   single    1.319  0.020  1.319
 2WE  C9   H1   single    0.930  0.020  1.080
 2WE  C10  H2   single    0.930  0.020  1.080
 2WE  C13  H3   single    0.930  0.020  1.080
 2WE  N14  H4   single    0.860  0.020  1.020
 2WE  C17  H5   single    0.970  0.020  1.090
 2WE  C18  H6   single    0.970  0.020  1.090
 2WE  C18  H7   single    0.970  0.020  1.090
 2WE  C19  H8   single    0.970  0.020  1.090
 2WE  C19  H9   single    0.970  0.020  1.090
 2WE  N22  H10  single    0.860  0.020  1.020
 2WE  N22  H11  single    0.860  0.020  1.020
 2WE  O2   C1   single    1.426  0.020  1.426
 2WE  C1   H12  single    0.970  0.020  1.090
 2WE  C1   H13  single    0.970  0.020  1.090
 2WE  C1   H14  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
 2WE  C1   O2   C3   117.83  3.000
 2WE  N7   C3   C4   115.64  3.000
 2WE  C4   C3   O2   123.50  3.000
 2WE  N7   C3   O2   120.86  3.000
 2WE  C20  C4   S5   124.26  3.000
 2WE  C20  C4   C3   127.42  3.000
 2WE  S5   C4   C3   108.30  3.000
 2WE  C6   S5   C4    89.94  3.000
 2WE  C8   C6   N7   123.32  3.000
 2WE  N7   C6   S5   114.39  3.000
 2WE  C8   C6   S5   122.28  3.000
 2WE  C6   N7   C3   111.72  3.000
 2WE  C13  C8   C9   118.50  3.000
 2WE  C13  C8   C6   119.41  3.000
 2WE  C9   C8   C6   122.09  3.000
 2WE  H1   C9   C10  119.56  3.000
 2WE  H1   C9   C8   122.52  3.000
 2WE  C10  C9   C8   117.91  3.000
 2WE  H2   C10  N11  116.08  3.000
 2WE  H2   C10  C9   119.73  3.000
 2WE  N11  C10  C9   124.19  3.000
 2WE  C12  N11  C10  117.78  3.000
 2WE  N14  C12  C13  117.24  3.000
 2WE  C13  C12  N11  122.98  3.000
 2WE  N14  C12  N11  119.77  3.000
 2WE  H3   C13  C12  120.70  3.000
 2WE  H3   C13  C8   120.67  3.000
 2WE  C12  C13  C8   118.63  3.000
 2WE  H4   N14  C15  115.89  3.000
 2WE  H4   N14  C12  114.83  3.000
 2WE  C15  N14  C12  129.15  3.000
 2WE  C17  C15  O16  122.65  3.000
 2WE  O16  C15  N14  124.29  3.000
 2WE  C17  C15  N14  113.06  3.000
 2WE  H5   C17  C19  116.47  3.000
 2WE  H5   C17  C18  116.58  3.000
 2WE  C19  C17  C18   58.90  3.000
 2WE  H5   C17  C15  116.95  3.000
 2WE  C18  C17  C15  117.72  3.000
 2WE  C19  C17  C15  117.56  3.000
 2WE  H7   C18  H6   114.89  3.000
 2WE  H7   C18  C19  118.30  3.000
 2WE  H6   C18  C19  118.67  3.000
 2WE  H7   C18  C17  117.16  3.000
 2WE  H6   C18  C17  116.53  3.000
 2WE  C19  C18  C17   60.55  3.000
 2WE  H9   C19  H8   114.93  3.000
 2WE  H9   C19  C18  118.66  3.000
 2WE  H8   C19  C18  118.29  3.000
 2WE  H9   C19  C17  116.47  3.000
 2WE  H8   C19  C17  117.17  3.000
 2WE  C18  C19  C17   60.55  3.000
 2WE  N22  C20  O21  122.70  3.000
 2WE  N22  C20  C4   116.32  3.000
 2WE  O21  C20  C4   120.97  3.000
 2WE  H11  N22  H10  116.02  3.000
 2WE  H11  N22  C20  118.69  3.000
 2WE  H10  N22  C20  123.53  3.000
 2WE  H14  C1   H13  109.12  3.000
 2WE  H14  C1   H12  109.36  3.000
 2WE  H13  C1   H12  109.37  3.000
 2WE  H14  C1   O2   111.57  3.000
 2WE  H13  C1   O2   111.64  3.000
 2WE  H12  C1   O2   105.69  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
 2WE  CONST_01  C8   C6   N7   C3    180.00   0.0  0
 2WE  CONST_02  S5   C6   N7   C3      0.00   0.0  0
 2WE  CONST_03  C6   S5   C4   C3      0.00   0.0  0
 2WE  CONST_04  C8   C6   S5   C4    180.00   0.0  0
 2WE  CONST_05  N7   C6   S5   C4      0.00   0.0  0
 2WE  CONST_06  C6   N7   C3   C4      0.00   0.0  0
 2WE  CONST_07  C9   C8   C6   S5      0.00   0.0  0
 2WE  CONST_08  C13  C8   C6   S5    180.00   0.0  0
 2WE  CONST_09  N7   C3   C4   S5      0.00   0.0  0
 2WE  CONST_10  C10  C9   C8   C6    180.00   0.0  0
 2WE  CONST_11  C12  C13  C8   C6    180.00   0.0  0
 2WE  CONST_12  C9   C8   C6   N7    180.00   0.0  0
 2WE  CONST_13  C13  C8   C6   N7      0.00   0.0  0
 2WE  CONST_14  N11  C10  C9   C8      0.00   0.0  0
 2WE  CONST_15  N11  C12  C13  C8      0.00   0.0  0
 2WE  CONST_16  C12  N11  C10  C9      0.00   0.0  0
 2WE  CONST_17  C12  C13  C8   C9      0.00   0.0  0
 2WE  CONST_18  C13  C12  N11  C10     0.00   0.0  0
 2WE  CONST_19  C13  C8   C9   C10     0.00   0.0  0
 2WE  CONST_20  C6   N7   C3   O2    180.00   0.0  0
 2WE  CONST_21  S5   C4   C3   O2    180.00   0.0  0
 2WE  CONST_22  C20  C4   S5   C6    180.00   0.0  0
 2WE  CONST_23  C20  C4   C3   N7    180.00   0.0  0
 2WE  CONST_24  N14  C12  C13  C8    180.00   0.0  0
 2WE  CONST_25  N14  C12  N11  C10   180.00   0.0  0
 2WE  CONST_26  H1   C9   C8   C6      0.00   0.0  0
 2WE  CONST_27  H3   C13  C8   C6      0.00   0.0  0
 2WE  CONST_28  H2   C10  C9   C8    180.00   0.0  0
 2WE  CONST_29  C17  C15  N14  C12   180.00   0.0  0
 2WE  CONST_30  C15  N14  C12  N11     0.00   0.0  0
 2WE  CONST_31  C15  N14  C12  C13   180.00   0.0  0
 2WE  CONST_32  H4   N14  C12  N11   180.00   0.0  0
 2WE  CONST_33  O16  C15  N14  C12     0.00   0.0  0
 2WE  CONST_34  H10  N22  C20  C4      0.00   0.0  0
 2WE  CONST_35  H11  N22  C20  C4    180.00   0.0  0
 2WE  Var_01    C18  C19  C17  C15  -107.34  30.0  1
 2WE  Var_02    H6   C18  C19  C17  -106.01  30.0  1
 2WE  Var_03    O21  C20  C4   C3      9.99  30.0  2
 2WE  Var_04    C19  C17  C15  N14  -146.57  30.0  1
 2WE  Var_05    H12  C1   O2   C3    179.79  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
 2WE  chir_01  C17  C15  C19  C18  both

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
 2WE  plan-1  O2   0.020
 2WE  plan-1  C3   0.020
 2WE  plan-1  C4   0.020
 2WE  plan-1  S5   0.020
 2WE  plan-1  C6   0.020
 2WE  plan-1  N7   0.020
 2WE  plan-1  C8   0.020
 2WE  plan-1  C20  0.020
 2WE  plan-2  C6   0.020
 2WE  plan-2  C8   0.020
 2WE  plan-2  C9   0.020
 2WE  plan-2  C10  0.020
 2WE  plan-2  N11  0.020
 2WE  plan-2  C12  0.020
 2WE  plan-2  C13  0.020
 2WE  plan-2  N14  0.020
 2WE  plan-2  H1   0.020
 2WE  plan-2  H2   0.020
 2WE  plan-2  H3   0.020
 2WE  plan-3  C4   0.020
 2WE  plan-3  C20  0.020
 2WE  plan-3  O21  0.020
 2WE  plan-3  N22  0.020
 2WE  plan-3  H10  0.020
 2WE  plan-3  H11  0.020
 2WE  plan-4  C12  0.020
 2WE  plan-4  N14  0.020
 2WE  plan-4  C15  0.020
 2WE  plan-4  O16  0.020
 2WE  plan-4  C17  0.020
 2WE  plan-4  H4   0.020

