# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 07:03:04 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)Nc1sc(cn1)C(=O)Nc2cc(ccc2C)C(=O)NC
#
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
 304  304  N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide  ligand  46  24  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_304
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
 304  C1    C  CR16  0  -0.291  -4.9167  -1.3151   0.0886
 304  C2    C  CR16  0  -0.293  -4.0420  -2.3576  -0.1696
 304  C3    C  CR16  0  -0.299  -3.0461   0.1650   0.3414
 304  C4    C  CR15  0   0.052   2.1040   1.2782  -1.1478
 304  C5    C  CR6   0  -0.046  -4.4210  -0.0393   0.3415
 304  C6    C  CR6   0   0.066  -2.6654  -2.1634  -0.2057
 304  C7    C  CR6   0   0.328  -2.1756  -0.8772   0.0528
 304  C8    C  CR5   0  -0.410   1.3005   0.3764  -0.5155
 304  C9    C  CR5   0   0.356   3.7123   0.1485  -0.1819
 304  C10   C  C     0   0.529  -5.2965   1.1291   0.6687
 304  C11   C  C     0   0.534  -0.1580   0.3515  -0.6033
 304  C12   C  CH3   0  -0.751  -1.7359  -3.3015  -0.4990
 304  C14   C  CH3   0  -0.651   6.5858  -0.0586  -1.6261
 304  C15   C  CH3   0  -0.514  -7.5070   2.1342   0.4826
 304  C16   C  CH2   0  -0.441   7.2341   0.3545   0.7836
 304  C17   C  CH1   0  -0.085   6.1403   0.4786  -0.2716
 304  N18   N  N     0  -0.449   3.4367   1.1572  -0.9721
 304  N19   N  NH1   0  -0.779  -0.7848  -0.6695   0.0468
 304  N20   N  NH1   0  -0.644   4.9388  -0.2002   0.2001
 304  N21   N  NH1   0  -0.641  -6.5608   1.0732   0.2291
 304  O22   O  O     0  -0.494  -4.8668   2.0855   1.3028
 304  O23   O  O     0  -0.468  -0.7643   1.2063  -1.2301
 304  S24   S  S2    0   0.171   2.3102  -0.7188   0.3972
 304  H1    H  HCR6  0   0.257  -5.9787  -1.5226   0.1165
 304  H2    H  HCR6  0   0.260  -4.4375  -3.3483  -0.3563
 304  H3    H  HCR6  0   0.265  -2.6559   1.1436   0.5803
 304  H4    H  HCR5  0   0.281   1.7236   2.0701  -1.7786
 304  H12   H  HCH3  0   0.254  -1.0198  -3.0488  -1.2829
 304  H12A  H  HCH3  0   0.256  -1.1602  -3.5895   0.3847
 304  H12B  H  HCH3  0   0.263  -2.2888  -4.1812  -0.8224
 304  H13   H  HCH3  0   0.223   6.0175   0.4620   2.5869
 304  H13A  H  HCH3  0   0.234   7.7034   0.9008   2.8239
 304  H13B  H  HCH3  0   0.222   6.6070   2.0219   2.0226
 304  H14A  H  HCH3  0   0.238   5.7937   0.0425  -2.3678
 304  H14B  H  HCH3  0   0.232   7.4536   0.4965  -1.9840
 304  H15   H  HCH3  0   0.241  -7.6583   2.2868   1.5510
 304  H15A  H  HCH3  0   0.238  -7.1848   3.0796   0.0441
 304  H15B  H  HCH3  0   0.251  -8.4585   1.8563   0.0390
 304  H16   H  HCH2  0   0.241   8.1279   0.8426   0.3882
 304  H16A  H  HCH2  0   0.225   7.4982  -0.7010   0.9096
 304  H17   H  HCH1  0   0.249   5.8828   1.5344  -0.3799
 304  HN19  H  HNH1  0   0.408  -0.2263  -1.4102   0.4423
 304  HN20  H  HNH1  0   0.408   5.0583  -1.0573   0.7176
 304  HN21  H  HNH1  0   0.411  -6.8478   0.3261  -0.3792
 304  H14   H  HCH3  0   0.224   6.8625  -1.1121  -1.5585
 304  C13   C  CH3   0  -0.661   6.8676   0.9675   2.1278

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
 304  C1   C2    aromatic  1.385  0.020  1.385
 304  C1   C5    aromatic  1.392  0.020  1.392
 304  C2   C6    aromatic  1.391  0.020  1.391
 304  C3   C5    aromatic  1.390  0.020  1.390
 304  C3   C7    aromatic  1.388  0.020  1.388
 304  C4   C8    aromatic  1.363  0.020  1.363
 304  C4   N18   aromatic  1.350  0.020  1.350
 304  C5   C10   single    1.496  0.020  1.496
 304  C6   C7    aromatic  1.400  0.020  1.400
 304  C6   C12   single    1.498  0.020  1.498
 304  C7   N19   single    1.406  0.020  1.406
 304  C8   C11   single    1.461  0.020  1.461
 304  C8   S24   aromatic  1.747  0.020  1.747
 304  C9   N18   aromatic  1.311  0.020  1.311
 304  C9   N20   single    1.331  0.020  1.331
 304  C9   S24   aromatic  1.747  0.020  1.747
 304  C10  N21   single    1.340  0.020  1.340
 304  C10  O22   double    1.225  0.020  1.225
 304  C11  N19   single    1.363  0.020  1.363
 304  C11  O23   double    1.221  0.020  1.221
 304  C13  C16   single    1.522  0.020  1.522
 304  C14  C17   single    1.524  0.020  1.524
 304  C15  N21   single    1.444  0.020  1.444
 304  C16  C17   single    1.525  0.020  1.525
 304  C17  N20   single    1.458  0.020  1.458
 304  C1   H1    single    0.930  0.020  1.080
 304  C2   H2    single    0.930  0.020  1.080
 304  C3   H3    single    0.930  0.020  1.080
 304  C4   H4    single    0.930  0.020  1.080
 304  C12  H12   single    0.970  0.020  1.090
 304  C12  H12A  single    0.970  0.020  1.090
 304  C12  H12B  single    0.970  0.020  1.090
 304  C13  H13   single    0.970  0.020  1.090
 304  C13  H13A  single    0.970  0.020  1.090
 304  C13  H13B  single    0.970  0.020  1.090
 304  C14  H14   single    0.970  0.020  1.090
 304  C14  H14A  single    0.970  0.020  1.090
 304  C14  H14B  single    0.970  0.020  1.090
 304  C15  H15   single    0.970  0.020  1.090
 304  C15  H15A  single    0.970  0.020  1.090
 304  C15  H15B  single    0.970  0.020  1.090
 304  C16  H16   single    0.970  0.020  1.090
 304  C16  H16A  single    0.970  0.020  1.090
 304  C17  H17   single    0.970  0.020  1.090
 304  N19  HN19  single    0.860  0.020  1.020
 304  N20  HN20  single    0.860  0.020  1.020
 304  N21  HN21  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
 304  H1    C1   C5    121.37  3.000
 304  H1    C1   C2    118.69  3.000
 304  C5    C1   C2    119.92  3.000
 304  H2    C2   C6    119.00  3.000
 304  H2    C2   C1    119.34  3.000
 304  C6    C2   C1    121.66  3.000
 304  H3    C3   C7    119.97  3.000
 304  H3    C3   C5    119.37  3.000
 304  C7    C3   C5    120.65  3.000
 304  H4    C4   N18   119.26  3.000
 304  H4    C4   C8    123.20  3.000
 304  N18   C4   C8    117.54  3.000
 304  C10   C5   C3    117.65  3.000
 304  C10   C5   C1    123.17  3.000
 304  C3    C5   C1    119.15  3.000
 304  C12   C6   C7    121.12  3.000
 304  C12   C6   C2    120.87  3.000
 304  C7    C6   C2    118.01  3.000
 304  N19   C7   C6    118.74  3.000
 304  N19   C7   C3    120.67  3.000
 304  C6    C7   C3    120.57  3.000
 304  S24   C8   C11   126.69  3.000
 304  S24   C8   C4    108.44  3.000
 304  C11   C8   C4    124.86  3.000
 304  S24   C9   N20   120.94  3.000
 304  S24   C9   N18   114.39  3.000
 304  N20   C9   N18   124.64  3.000
 304  O22   C10  N21   122.22  3.000
 304  O22   C10  C5    121.17  3.000
 304  N21   C10  C5    116.61  3.000
 304  O23   C11  N19   122.74  3.000
 304  O23   C11  C8    120.96  3.000
 304  N19   C11  C8    116.30  3.000
 304  H12B  C12  H12A  107.15  3.000
 304  H12B  C12  H12   107.89  3.000
 304  H12A  C12  H12   107.22  3.000
 304  H12B  C12  C6    110.91  3.000
 304  H12A  C12  C6    111.62  3.000
 304  H12   C12  C6    111.82  3.000
 304  H14B  C14  H14A  107.92  3.000
 304  H14B  C14  H14   108.06  3.000
 304  H14A  C14  H14   108.42  3.000
 304  H14B  C14  C17   110.17  3.000
 304  H14A  C14  C17   111.09  3.000
 304  H14   C14  C17   111.07  3.000
 304  H15B  C15  H15A  108.45  3.000
 304  H15B  C15  H15   108.33  3.000
 304  H15A  C15  H15   108.28  3.000
 304  H15B  C15  N21   108.33  3.000
 304  H15A  C15  N21   111.88  3.000
 304  H15   C15  N21   111.47  3.000
 304  H16A  C16  H16   105.96  3.000
 304  H16A  C16  C17   109.33  3.000
 304  H16   C16  C17   107.46  3.000
 304  H16A  C16  C13   110.15  3.000
 304  H16   C16  C13   109.67  3.000
 304  C17   C16  C13   113.93  3.000
 304  H17   C17  N20   106.72  3.000
 304  H17   C17  C16   108.45  3.000
 304  N20   C17  C16   109.23  3.000
 304  H17   C17  C14   108.76  3.000
 304  N20   C17  C14   111.36  3.000
 304  C16   C17  C14   112.13  3.000
 304  C9    N18  C4    110.80  3.000
 304  HN19  N19  C11   118.85  3.000
 304  HN19  N19  C7    115.95  3.000
 304  C11   N19  C7    124.57  3.000
 304  HN20  N20  C17   117.64  3.000
 304  HN20  N20  C9    118.63  3.000
 304  C17   N20  C9    122.98  3.000
 304  HN21  N21  C15   117.72  3.000
 304  HN21  N21  C10   119.93  3.000
 304  C15   N21  C10   122.02  3.000
 304  C9    S24  C8     88.82  3.000
 304  H13B  C13  H13A  107.69  3.000
 304  H13B  C13  H13   107.60  3.000
 304  H13A  C13  H13   107.50  3.000
 304  H13B  C13  C16   111.19  3.000
 304  H13A  C13  C16   110.78  3.000
 304  H13   C13  C16   111.89  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
 304  CONST_01  C7    C6   C2   C1     0.00   0.0  0
 304  CONST_02  C7    C3   C5   C1     0.00   0.0  0
 304  CONST_03  C3    C5   C1   C2     0.00   0.0  0
 304  CONST_04  C3    C7   C6   C2     0.00   0.0  0
 304  CONST_05  C9    S24  C8   C4     0.00   0.0  0
 304  CONST_06  S24   C9   N18  C4     0.00   0.0  0
 304  CONST_07  C6    C2   C1   C5     0.00   0.0  0
 304  CONST_08  C6    C7   C3   C5     0.00   0.0  0
 304  CONST_09  C9    N18  C4   C8     0.00   0.0  0
 304  CONST_10  N18   C9   S24  C8     0.00   0.0  0
 304  CONST_11  S24   C8   C4   N18    0.00   0.0  0
 304  CONST_12  C12   C6   C2   C1   180.00   0.0  0
 304  CONST_13  C10   C5   C1   C2   180.00   0.0  0
 304  CONST_14  N19   C7   C6   C2   180.00   0.0  0
 304  CONST_15  C12   C6   C7   C3   180.00   0.0  0
 304  CONST_16  N20   C9   N18  C4   180.00   0.0  0
 304  CONST_17  N19   C7   C3   C5   180.00   0.0  0
 304  CONST_18  C10   C5   C3   C7   180.00   0.0  0
 304  CONST_19  N20   C9   S24  C8   180.00   0.0  0
 304  CONST_20  C11   C8   S24  C9   180.00   0.0  0
 304  CONST_21  N18   C4   C8   C11  180.00   0.0  0
 304  CONST_22  H3    C3   C5   C1   180.00   0.0  0
 304  CONST_23  H1    C1   C5   C3   180.00   0.0  0
 304  CONST_24  H2    C2   C1   C5   180.00   0.0  0
 304  CONST_25  H4    C4   N18  C9   180.00   0.0  0
 304  CONST_26  C8    C11  N19  C7   180.00   0.0  0
 304  CONST_29  N18   C9   N20  C17    0.00   0.0  0
 304  CONST_30  S24   C9   N20  C17  180.00   0.0  0
 304  CONST_32  HN20  N20  C9   N18  180.00   0.0  0
 304  CONST_33  C15   N21  C10  C5   180.00   0.0  0
 304  CONST_34  O23   C11  N19  C7     0.00   0.0  0
 304  CONST_35  HN21  N21  C10  C5     0.00   0.0  0
 304  CONST_36  O22   C10  N21  C15    0.00   0.0  0
 304  Var_01    N21   C10  C5   C1   -24.87  30.0  2
 304  Var_02    N19   C11  C8   C4   176.79  30.0  2
 304  Var_03    H12   C12  C6   C2   129.77  30.0  2
 304  Var_04    H15   C15  N21  C10  -60.34  30.0  3
 304  Var_05    H13   C13  C16  C17   63.28  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
 304  chir_01  C17  C14  C16  N20  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
 304  plan-1  C4    0.020
 304  plan-1  C8    0.020
 304  plan-1  C9    0.020
 304  plan-1  C11   0.020
 304  plan-1  N18   0.020
 304  plan-1  N20   0.020
 304  plan-1  S24   0.020
 304  plan-1  H4    0.020
 304  plan-2  C1    0.020
 304  plan-2  C2    0.020
 304  plan-2  C3    0.020
 304  plan-2  C5    0.020
 304  plan-2  C6    0.020
 304  plan-2  C7    0.020
 304  plan-2  C10   0.020
 304  plan-2  C12   0.020
 304  plan-2  N19   0.020
 304  plan-2  H1    0.020
 304  plan-2  H2    0.020
 304  plan-2  H3    0.020
 304  plan-3  C5    0.020
 304  plan-3  C10   0.020
 304  plan-3  C15   0.020
 304  plan-3  N21   0.020
 304  plan-3  O22   0.020
 304  plan-3  HN21  0.020
 304  plan-4  C7    0.020
 304  plan-4  C8    0.020
 304  plan-4  C11   0.020
 304  plan-4  N19   0.020
 304  plan-4  O23   0.020
 304  plan-4  HN19  0.020
 304  plan-5  C9    0.020
 304  plan-5  C17   0.020
 304  plan-5  N20   0.020
 304  plan-5  HN20  0.020

