# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 01:42:22 2022
#   Inital geometry file: a 134 line input string
#   Ligand name: 4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@](C)(CNC(=O)Nc1ccc(cc1)C(=O)Nc2sccn2)N3CCOCC3
#
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
 WE1  WE1  4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide  ligand  56  29  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WE1
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
 WE1  N1   N  N     0  -0.424  -18.9487   2.7639  -12.8479
 WE1  N3   N  NH1   0  -0.680  -18.5719  -0.0073   -2.5184
 WE1  C4   C  CR6   0  -0.067  -17.8447   2.8326   -8.2269
 WE1  C5   C  CR16  0  -0.278  -18.3531   1.5509   -8.0213
 WE1  C6   C  CR16  0  -0.296  -18.4444   0.9973   -6.7568
 WE1  C7   C  CR6   0   0.391  -18.0269   1.7292   -5.6399
 WE1  C8   C  C     0   0.736  -18.8018   0.2122   -3.8316
 WE1  C10  C  CT    0   0.117  -20.4075  -0.3592   -0.8248
 WE1  C15  C  CH2   0  -0.132  -19.4684   2.7404    1.0972
 WE1  C17  C  CH2   0  -0.283  -19.0973  -0.1104    1.2745
 WE1  N    N  NH1   0  -0.718  -18.3598   2.8950  -10.6005
 WE1  C    C  C     0   0.568  -17.7069   3.4732   -9.5518
 WE1  O    O  O     0  -0.453  -17.0466   4.4852   -9.7248
 WE1  C1   C  CR5   0   0.293  -18.3098   3.3599  -11.8923
 WE1  C11  C  CH3   0  -0.690  -21.4199   0.4047   -1.6754
 WE1  C12  C  CH2   0  -0.434  -21.1297  -1.5292   -0.1180
 WE1  C14  C  CH2   0  -0.372  -19.3412   1.8225   -0.1160
 WE1  C16  C  CH2   0  -0.219  -18.3613   0.9429    2.1011
 WE1  C18  C  CR16  0  -0.339  -17.5027   3.0127   -5.8448
 WE1  C19  C  CR16  0  -0.245  -17.4097   3.5479   -7.1099
 WE1  C2   C  CR15  0  -0.021  -18.7463   3.4102  -14.0346
 WE1  C3   C  CR15  0  -0.514  -17.9486   4.5021  -13.9823
 WE1  C9   C  CH2   0  -0.275  -19.3009  -0.9639   -1.7214
 WE1  N2   N  NH1   0  -0.787  -18.0557   1.2610   -4.3398
 WE1  N4   N  NT    0  -0.438  -19.8874   0.5265    0.2289
 WE1  O1   O  O2    0  -0.485  -19.1686   2.0744    2.3102
 WE1  O2   O  O     0  -0.507  -19.5819  -0.4386   -4.5076
 WE1  S    S  S2    0   0.227  -17.4105   4.7610  -12.3656
 WE1  H1   H  HNH1  0   0.401  -17.8415   0.5093   -2.0576
 WE1  H2   H  HCR6  0   0.256  -18.6706   0.9277   -8.8480
 WE1  H3   H  HCR6  0   0.282  -18.8286  -0.0034   -6.6527
 WE1  H4   H  HCH3  0   0.235  -22.3584  -3.2714   -0.4045
 WE1  H5   H  HCH3  0   0.226  -22.8630  -1.9136   -1.3929
 WE1  H6   H  HCH3  0   0.223  -21.4391  -2.8487   -1.8372
 WE1  H7   H  HCH2  0   0.196  -18.8147   3.6118    0.9607
 WE1  H8   H  HCH2  0   0.212  -20.4956   3.1056    1.1772
 WE1  H9   H  HCH2  0   0.229  -19.7521  -0.6871    1.9319
 WE1  H10  H  HCH2  0   0.201  -18.3422  -0.8118    0.8878
 WE1  H11  H  HNH1  0   0.432  -18.9559   2.0914  -10.4657
 WE1  H12  H  HCH3  0   0.234  -22.2237   0.7935   -1.0476
 WE1  H13  H  HCH3  0   0.238  -20.9824   1.2432   -2.2151
 WE1  H14  H  HCH3  0   0.240  -21.8619  -0.2472   -2.4268
 WE1  H15  H  HCH2  0   0.233  -21.7552  -1.0992    0.6692
 WE1  H16  H  HCH2  0   0.231  -20.3906  -2.1567    0.3874
 WE1  H17  H  HCH2  0   0.205  -18.2916   1.7888   -0.4455
 WE1  H18  H  HCH2  0   0.260  -19.8977   2.2772   -0.9326
 WE1  H19  H  HCH2  0   0.246  -18.1136   0.5285    3.0797
 WE1  H20  H  HCH2  0   0.207  -17.4108   1.2157    1.6250
 WE1  H21  H  HCR6  0   0.274  -17.1676   3.5967   -4.9958
 WE1  H22  H  HCR6  0   0.264  -17.0021   4.5425   -7.2291
 WE1  H23  H  HCR5  0   0.269  -19.2171   3.0298  -14.9297
 WE1  H24  H  HCR5  0   0.299  -17.6530   5.1573  -14.7861
 WE1  H25  H  HCH2  0   0.248  -19.7362  -1.7039   -2.3911
 WE1  H26  H  HCH2  0   0.248  -18.5807  -1.4993   -1.0987
 WE1  H27  H  HNH1  0   0.412  -17.5794   1.8485   -3.6706
 WE1  C13  C  CH3   0  -0.677  -21.9912  -2.4311   -0.9945

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
 WE1  C2   C3   aromatic  1.353  0.020  1.353
 WE1  C2   N1   aromatic  1.366  0.020  1.366
 WE1  C3   S    aromatic  1.724  0.020  1.724
 WE1  N1   C1   aromatic  1.295  0.020  1.295
 WE1  S    C1   aromatic  1.731  0.020  1.731
 WE1  C1   N    single    1.374  0.020  1.374
 WE1  N    C    single    1.364  0.020  1.364
 WE1  O    C    double    1.221  0.020  1.221
 WE1  C    C4   single    1.478  0.020  1.478
 WE1  C4   C5   aromatic  1.394  0.020  1.394
 WE1  C4   C19  aromatic  1.396  0.020  1.396
 WE1  C5   C6   aromatic  1.383  0.020  1.383
 WE1  C19  C18  aromatic  1.377  0.020  1.377
 WE1  C6   C7   aromatic  1.399  0.020  1.399
 WE1  C18  C7   aromatic  1.402  0.020  1.402
 WE1  C7   N2   single    1.382  0.020  1.382
 WE1  O2   C8   double    1.220  0.020  1.220
 WE1  N2   C8   single    1.384  0.020  1.384
 WE1  C8   N3   single    1.351  0.020  1.351
 WE1  N3   C9   single    1.443  0.020  1.443
 WE1  C9   C10  single    1.547  0.020  1.547
 WE1  C13  C12  single    1.524  0.020  1.524
 WE1  C10  C11  single    1.527  0.020  1.527
 WE1  C10  C12  single    1.546  0.020  1.546
 WE1  C10  N4   single    1.471  0.020  1.471
 WE1  C17  N4   single    1.457  0.020  1.457
 WE1  C17  C16  single    1.528  0.020  1.528
 WE1  N4   C14  single    1.448  0.020  1.448
 WE1  C16  O1   single    1.406  0.020  1.406
 WE1  C14  C15  single    1.527  0.020  1.527
 WE1  O1   C15  single    1.416  0.020  1.416
 WE1  N3   H1   single    0.860  0.020  1.020
 WE1  C5   H2   single    0.930  0.020  1.080
 WE1  C6   H3   single    0.930  0.020  1.080
 WE1  C13  H4   single    0.970  0.020  1.090
 WE1  C13  H5   single    0.970  0.020  1.090
 WE1  C13  H6   single    0.970  0.020  1.090
 WE1  C15  H7   single    0.970  0.020  1.090
 WE1  C15  H8   single    0.970  0.020  1.090
 WE1  C17  H9   single    0.970  0.020  1.090
 WE1  C17  H10  single    0.970  0.020  1.090
 WE1  N    H11  single    0.860  0.020  1.020
 WE1  C11  H12  single    0.970  0.020  1.090
 WE1  C11  H13  single    0.970  0.020  1.090
 WE1  C11  H14  single    0.970  0.020  1.090
 WE1  C12  H15  single    0.970  0.020  1.090
 WE1  C12  H16  single    0.970  0.020  1.090
 WE1  C14  H17  single    0.970  0.020  1.090
 WE1  C14  H18  single    0.970  0.020  1.090
 WE1  C16  H19  single    0.970  0.020  1.090
 WE1  C16  H20  single    0.970  0.020  1.090
 WE1  C18  H21  single    0.930  0.020  1.080
 WE1  C19  H22  single    0.930  0.020  1.080
 WE1  C2   H23  single    0.930  0.020  1.080
 WE1  C3   H24  single    0.930  0.020  1.080
 WE1  C9   H25  single    0.970  0.020  1.090
 WE1  C9   H26  single    0.970  0.020  1.090
 WE1  N2   H27  single    0.860  0.020  1.020

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
 WE1  C2   N1   C1   110.49  3.000
 WE1  H1   N3   C9   117.00  3.000
 WE1  H1   N3   C8   119.02  3.000
 WE1  C9   N3   C8   123.97  3.000
 WE1  C19  C4   C    117.78  3.000
 WE1  C19  C4   C5   117.83  3.000
 WE1  C    C4   C5   124.38  3.000
 WE1  H2   C5   C6   116.63  3.000
 WE1  H2   C5   C4   121.57  3.000
 WE1  C6   C5   C4   121.79  3.000
 WE1  H3   C6   C7   121.02  3.000
 WE1  H3   C6   C5   118.93  3.000
 WE1  C7   C6   C5   120.05  3.000
 WE1  N2   C7   C18  117.10  3.000
 WE1  N2   C7   C6   124.58  3.000
 WE1  C18  C7   C6   118.29  3.000
 WE1  O2   C8   N2   123.05  3.000
 WE1  N2   C8   N3   112.85  3.000
 WE1  O2   C8   N3   124.09  3.000
 WE1  N4   C10  C9   113.41  3.000
 WE1  N4   C10  C12  107.06  3.000
 WE1  C9   C10  C12  107.65  3.000
 WE1  N4   C10  C11  109.40  3.000
 WE1  C12  C10  C11  108.88  3.000
 WE1  C9   C10  C11  110.30  3.000
 WE1  H8   C15  H7   107.66  3.000
 WE1  H8   C15  O1   107.07  3.000
 WE1  H7   C15  O1   110.72  3.000
 WE1  H8   C15  C14  109.71  3.000
 WE1  H7   C15  C14  109.20  3.000
 WE1  O1   C15  C14  112.35  3.000
 WE1  H10  C17  H9   106.63  3.000
 WE1  H10  C17  N4   113.48  3.000
 WE1  H9   C17  N4   109.73  3.000
 WE1  H10  C17  C16  107.39  3.000
 WE1  H9   C17  C16  109.10  3.000
 WE1  N4   C17  C16  110.37  3.000
 WE1  H11  N    C1   114.61  3.000
 WE1  H11  N    C    121.16  3.000
 WE1  C1   N    C    124.20  3.000
 WE1  O    C    N    120.10  3.000
 WE1  O    C    C4   122.46  3.000
 WE1  N    C    C4   117.44  3.000
 WE1  S    C1   N    123.36  3.000
 WE1  N    C1   N1   121.35  3.000
 WE1  S    C1   N1   115.29  3.000
 WE1  H14  C11  H13  106.39  3.000
 WE1  H14  C11  H12  108.15  3.000
 WE1  H13  C11  H12  107.86  3.000
 WE1  H14  C11  C10  110.74  3.000
 WE1  H13  C11  C10  113.26  3.000
 WE1  H12  C11  C10  110.24  3.000
 WE1  H16  C12  H15  106.23  3.000
 WE1  H16  C12  C13  107.95  3.000
 WE1  H15  C12  C13  108.86  3.000
 WE1  H16  C12  C10  109.27  3.000
 WE1  H15  C12  C10  107.38  3.000
 WE1  C13  C12  C10  116.68  3.000
 WE1  H18  C14  H17  106.01  3.000
 WE1  H18  C14  N4   111.10  3.000
 WE1  H17  C14  N4   113.81  3.000
 WE1  H18  C14  C15  107.61  3.000
 WE1  H17  C14  C15  109.62  3.000
 WE1  N4   C14  C15  108.50  3.000
 WE1  H20  C16  H19  106.67  3.000
 WE1  H20  C16  O1   111.22  3.000
 WE1  H19  C16  O1   107.62  3.000
 WE1  H20  C16  C17  110.72  3.000
 WE1  H19  C16  C17  109.44  3.000
 WE1  O1   C16  C17  111.02  3.000
 WE1  H21  C18  C19  119.31  3.000
 WE1  H21  C18  C7   119.65  3.000
 WE1  C19  C18  C7   121.04  3.000
 WE1  H22  C19  C18  118.96  3.000
 WE1  H22  C19  C4   120.03  3.000
 WE1  C18  C19  C4   121.00  3.000
 WE1  H23  C2   C3   124.95  3.000
 WE1  H23  C2   N1   119.23  3.000
 WE1  C3   C2   N1   115.82  3.000
 WE1  H24  C3   S    121.49  3.000
 WE1  H24  C3   C2   128.54  3.000
 WE1  S    C3   C2   109.97  3.000
 WE1  H26  C9   H25  106.32  3.000
 WE1  H26  C9   C10  109.44  3.000
 WE1  H25  C9   C10  109.64  3.000
 WE1  H26  C9   N3   107.87  3.000
 WE1  H25  C9   N3   108.23  3.000
 WE1  C10  C9   N3   114.98  3.000
 WE1  H27  N2   C8   116.86  3.000
 WE1  H27  N2   C7   114.61  3.000
 WE1  C8   N2   C7   127.84  3.000
 WE1  C14  N4   C17  110.95  3.000
 WE1  C14  N4   C10  120.10  3.000
 WE1  C17  N4   C10  116.26  3.000
 WE1  C16  O1   C15  111.89  3.000
 WE1  C3   S    C1    88.43  3.000
 WE1  H6   C13  H5   107.72  3.000
 WE1  H6   C13  H4   107.07  3.000
 WE1  H5   C13  H4   107.13  3.000
 WE1  H6   C13  C12  112.63  3.000
 WE1  H5   C13  C12  112.42  3.000
 WE1  H4   C13  C12  109.58  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
 WE1  CONST_01  S    C3   C2   N1      0.00   0.0  0
 WE1  CONST_02  C3   S    C1   N1      0.00   0.0  0
 WE1  CONST_03  C7   C6   C5   C4      0.00   0.0  0
 WE1  CONST_04  C7   C18  C19  C4      0.00   0.0  0
 WE1  CONST_05  C18  C19  C4   C5      0.00   0.0  0
 WE1  CONST_06  C18  C7   C6   C5      0.00   0.0  0
 WE1  CONST_07  C19  C4   C5   C6      0.00   0.0  0
 WE1  CONST_08  C19  C18  C7   C6      0.00   0.0  0
 WE1  CONST_09  C3   C2   N1   C1      0.00   0.0  0
 WE1  CONST_10  C2   C3   S    C1      0.00   0.0  0
 WE1  CONST_11  S    C1   N1   C2      0.00   0.0  0
 WE1  CONST_12  N2   C7   C6   C5    180.00   0.0  0
 WE1  CONST_13  C    C4   C5   C6    180.00   0.0  0
 WE1  CONST_14  C2   N1   C1   N     180.00   0.0  0
 WE1  CONST_15  C3   S    C1   N     180.00   0.0  0
 WE1  CONST_16  C18  C19  C4   C     180.00   0.0  0
 WE1  CONST_17  N2   C7   C18  C19   180.00   0.0  0
 WE1  CONST_18  H24  C3   C2   N1    180.00   0.0  0
 WE1  CONST_19  H3   C6   C5   C4    180.00   0.0  0
 WE1  CONST_20  H21  C18  C19  C4    180.00   0.0  0
 WE1  CONST_21  H22  C19  C4   C5    180.00   0.0  0
 WE1  CONST_22  H2   C5   C6   C7    180.00   0.0  0
 WE1  CONST_23  H23  C2   N1   C1    180.00   0.0  0
 WE1  CONST_24  C1   N    C    C4    180.00   0.0  0
 WE1  CONST_25  C    N    C1   N1    180.00   0.0  0
 WE1  CONST_28  S    C1   N    C       0.00   0.0  0
 WE1  CONST_29  H11  N    C1   N1      0.00   0.0  0
 WE1  CONST_30  H27  N2   C7   C6    180.00   0.0  0
 WE1  CONST_31  O2   C8   N2   C7      0.00   0.0  0
 WE1  CONST_32  C1   N    C    O       0.00   0.0  0
 WE1  CONST_33  C7   N2   C8   N3    180.00   0.0  0
 WE1  CONST_34  O2   C8   N3   C9      0.00   0.0  0
 WE1  CONST_35  N2   C8   N3   C9    180.00   0.0  0
 WE1  CONST_36  H1   N3   C8   O2    180.00   0.0  0
 WE1  Var_01    C17  N4   C14  C15   -64.89  30.0  1
 WE1  Var_02    C17  C16  O1   C15   -64.35  30.0  1
 WE1  Var_03    C16  C17  N4   C14    24.87  30.0  1
 WE1  Var_04    O1   C16  C17  N4     38.86  30.0  1
 WE1  Var_05    O1   C15  C14  N4     40.60  30.0  1
 WE1  Var_06    H7   C15  O1   C16   -99.72  30.0  1
 WE1  Var_07    N    C    C4   C5     13.87  30.0  2
 WE1  Var_08    C10  C9   N3   C8   -100.89  30.0  3
 WE1  Var_09    H4   C13  C12  C10   174.10  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
 WE1  chir_01  C10  C11  C12  N4  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
 WE1  plan-1  N1   0.020
 WE1  plan-1  N    0.020
 WE1  plan-1  C1   0.020
 WE1  plan-1  C2   0.020
 WE1  plan-1  C3   0.020
 WE1  plan-1  S    0.020
 WE1  plan-1  H23  0.020
 WE1  plan-1  H24  0.020
 WE1  plan-2  C4   0.020
 WE1  plan-2  C5   0.020
 WE1  plan-2  C6   0.020
 WE1  plan-2  C7   0.020
 WE1  plan-2  C    0.020
 WE1  plan-2  C18  0.020
 WE1  plan-2  C19  0.020
 WE1  plan-2  N2   0.020
 WE1  plan-2  H2   0.020
 WE1  plan-2  H3   0.020
 WE1  plan-2  H21  0.020
 WE1  plan-2  H22  0.020
 WE1  plan-3  N3   0.020
 WE1  plan-3  C7   0.020
 WE1  plan-3  C8   0.020
 WE1  plan-3  C9   0.020
 WE1  plan-3  N2   0.020
 WE1  plan-3  O2   0.020
 WE1  plan-3  H1   0.020
 WE1  plan-3  H27  0.020
 WE1  plan-4  C4   0.020
 WE1  plan-4  N    0.020
 WE1  plan-4  C    0.020
 WE1  plan-4  O    0.020
 WE1  plan-4  C1   0.020
 WE1  plan-4  H11  0.020

