# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 05:38:12 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: N~3~-carbamoyl-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc2cc(NC(=O)CCNC(N)=O)ccc2n1
#
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
 88S  88S  N~3~-carbamoyl-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide  ligand  33  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_88S
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
 88S  C5    C  CR16  0  -0.300   2.9716   2.0780  -0.2943
 88S  C6    C  CR16  0  -0.352   1.5970   2.0970  -0.2268
 88S  C8    C  CR16  0  -0.351   1.4974  -0.3097   0.0434
 88S  C4    C  CR56  0   0.327   3.6407   0.8589  -0.1940
 88S  C7    C  CR6   0   0.371   0.8475   0.9162  -0.0591
 88S  C9    C  CR56  0  -0.219   2.8851  -0.3086  -0.0267
 88S  C2    C  CR5   0   0.056   5.3178  -0.5630  -0.1201
 88S  C12   C  C     0   0.563  -1.5120   0.1290   0.0873
 88S  C17   C  C     0   0.665  -6.4263  -0.4251  -0.0062
 88S  C1    C  CH3   0  -0.729   6.7049  -1.0959  -0.1228
 88S  C14   C  CH2   0  -0.635  -2.9070   0.7141   0.1144
 88S  C15   C  CH2   0  -0.225  -3.9894  -0.3500   0.1496
 88S  N3    N  N     0  -0.397   5.0032   0.6765  -0.2427
 88S  N19   N  NH2   0  -0.843  -7.5784   0.2651   0.2316
 88S  N11   N  NH1   0  -0.749  -0.5389   1.0731  -0.0039
 88S  N16   N  NH1   0  -0.667  -5.2844   0.2940   0.1600
 88S  O13   O  O     0  -0.466  -1.2946  -1.0670   0.1433
 88S  O18   O  O     0  -0.541  -6.4204  -1.6086  -0.3265
 88S  S10   S  S2    0   0.203   3.9617  -1.6599   0.0699
 88S  H5    H  HCR6  0   0.269   3.5279   2.9965  -0.4267
 88S  H6    H  HCR6  0   0.276   1.0770   3.0442  -0.3073
 88S  H8    H  HCR6  0   0.294   0.9523  -1.2296   0.1756
 88S  H11   H  HNH1  0   0.421  -0.8580   2.0297  -0.0546
 88S  H11C  H  HCH3  0   0.269   6.9376  -1.5804   0.8261
 88S  H12C  H  HCH3  0   0.268   6.8407  -1.8372  -0.9106
 88S  H13C  H  HCH3  0   0.268   7.4100  -0.2833  -0.2813
 88S  H141  H  HCH2  0   0.285  -2.9888   1.3680   0.9892
 88S  H142  H  HCH2  0   0.286  -3.0407   1.3588  -0.7593
 88S  H191  H  HNH2  0   0.392  -7.5744   1.2714   0.2029
 88S  H192  H  HNH2  0   0.393  -8.4289  -0.1596  -0.0979
 88S  H16   H  HNH1  0   0.392  -5.3488   1.1773   0.6420
 88S  H151  H  HCH2  0   0.244  -3.9139  -0.9857  -0.7322
 88S  H152  H  HCH2  0   0.233  -3.8554  -0.9951   1.0232

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
 88S  C5   C6    aromatic  1.376  0.020  1.376
 88S  C5   C4    aromatic  1.394  0.020  1.394
 88S  C6   C7    aromatic  1.409  0.020  1.409
 88S  C8   C7    aromatic  1.391  0.020  1.391
 88S  C8   C9    aromatic  1.389  0.020  1.389
 88S  C4   C9    aromatic  1.401  0.020  1.401
 88S  C4   N3    aromatic  1.376  0.020  1.376
 88S  C7   N11   single    1.396  0.020  1.396
 88S  C9   S10   aromatic  1.730  0.020  1.730
 88S  C2   C1    single    1.486  0.020  1.486
 88S  C2   N3    aromatic  1.285  0.020  1.285
 88S  C2   S10   aromatic  1.754  0.020  1.754
 88S  C12  C14   single    1.513  0.020  1.513
 88S  C12  N11   single    1.359  0.020  1.359
 88S  C12  O13   double    1.217  0.020  1.217
 88S  C17  N19   single    1.364  0.020  1.364
 88S  C17  N16   single    1.360  0.020  1.360
 88S  C17  O18   double    1.226  0.020  1.226
 88S  C14  C15   single    1.518  0.020  1.518
 88S  C15  N16   single    1.446  0.020  1.446
 88S  C5   H5    single    0.930  0.020  1.080
 88S  C6   H6    single    0.930  0.020  1.080
 88S  C8   H8    single    0.930  0.020  1.080
 88S  N11  H11   single    0.860  0.020  1.020
 88S  C1   H11C  single    0.970  0.020  1.090
 88S  C1   H12C  single    0.970  0.020  1.090
 88S  C1   H13C  single    0.970  0.020  1.090
 88S  C14  H141  single    0.970  0.020  1.090
 88S  C14  H142  single    0.970  0.020  1.090
 88S  N19  H191  single    0.890  0.020  1.040
 88S  N19  H192  single    0.890  0.020  1.040
 88S  N16  H16   single    0.890  0.020  1.040
 88S  C15  H151  single    0.970  0.020  1.090
 88S  C15  H152  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
 88S  H5    C5   C4    120.29  3.000
 88S  H5    C5   C6    120.52  3.000
 88S  C4    C5   C6    119.20  3.000
 88S  H6    C6   C7    119.10  3.000
 88S  H6    C6   C5    119.19  3.000
 88S  C7    C6   C5    121.71  3.000
 88S  H8    C8   C9    120.81  3.000
 88S  H8    C8   C7    121.67  3.000
 88S  C9    C8   C7    117.52  3.000
 88S  N3    C4   C9    115.34  3.000
 88S  N3    C4   C5    126.07  3.000
 88S  C9    C4   C5    118.59  3.000
 88S  N11   C7   C8    124.05  3.000
 88S  N11   C7   C6    116.03  3.000
 88S  C8    C7   C6    119.92  3.000
 88S  S10   C9   C4    108.78  3.000
 88S  S10   C9   C8    128.17  3.000
 88S  C4    C9   C8    123.05  3.000
 88S  S10   C2   N3    115.10  3.000
 88S  S10   C2   C1    119.84  3.000
 88S  N3    C2   C1    125.06  3.000
 88S  O13   C12  N11   123.92  3.000
 88S  O13   C12  C14   122.95  3.000
 88S  N11   C12  C14   113.13  3.000
 88S  O18   C17  N16   122.57  3.000
 88S  O18   C17  N19   122.55  3.000
 88S  N16   C17  N19   114.87  3.000
 88S  H13C  C1   H12C  108.79  3.000
 88S  H13C  C1   H11C  108.69  3.000
 88S  H12C  C1   H11C  107.46  3.000
 88S  H13C  C1   C2    109.73  3.000
 88S  H12C  C1   C2    111.19  3.000
 88S  H11C  C1   C2    110.91  3.000
 88S  H142  C14  H141  106.07  3.000
 88S  H142  C14  C15   110.15  3.000
 88S  H141  C14  C15   110.29  3.000
 88S  H142  C14  C12   109.04  3.000
 88S  H141  C14  C12   108.30  3.000
 88S  C15   C14  C12   112.75  3.000
 88S  H152  C15  H151  107.08  3.000
 88S  H152  C15  N16   111.49  3.000
 88S  H151  C15  N16   109.13  3.000
 88S  H152  C15  C14   110.15  3.000
 88S  H151  C15  C14   109.92  3.000
 88S  N16   C15  C14   109.05  3.000
 88S  C2    N3   C4    111.54  3.000
 88S  H192  N19  H191  114.58  3.000
 88S  H192  N19  C17   116.32  3.000
 88S  H191  N19  C17   119.83  3.000
 88S  H11   N11  C12   115.81  3.000
 88S  H11   N11  C7    114.72  3.000
 88S  C12   N11  C7    129.46  3.000
 88S  H16   N16  C15   116.79  3.000
 88S  H16   N16  C17   117.91  3.000
 88S  C15   N16  C17   121.04  3.000
 88S  C2    S10  C9     89.23  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
 88S  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 88S  CONST_02  C8    C9   C4   C5      0.00   0.0  0
 88S  CONST_03  S10   C9   C4   C5    180.00   0.0  0
 88S  CONST_04  C2    N3   C4   C5    180.00   0.0  0
 88S  CONST_05  C9    C4   C5   C6      0.00   0.0  0
 88S  CONST_06  N3    C4   C5   C6    180.00   0.0  0
 88S  CONST_07  C9    C8   C7   C6      0.00   0.0  0
 88S  CONST_08  N3    C4   C9   C8    180.00   0.0  0
 88S  CONST_09  C2    S10  C9   C8    180.00   0.0  0
 88S  CONST_10  C7    C6   C5   C4      0.00   0.0  0
 88S  CONST_11  C7    C8   C9   C4      0.00   0.0  0
 88S  CONST_12  C2    S10  C9   C4      0.00   0.0  0
 88S  CONST_13  S10   C2   N3   C4      0.00   0.0  0
 88S  CONST_14  S10   C9   C8   C7    180.00   0.0  0
 88S  CONST_15  C2    N3   C4   C9      0.00   0.0  0
 88S  CONST_16  N3    C2   S10  C9      0.00   0.0  0
 88S  CONST_17  S10   C9   C4   N3      0.00   0.0  0
 88S  CONST_18  N11   C7   C6   C5    180.00   0.0  0
 88S  CONST_19  C1    C2   N3   C4    180.00   0.0  0
 88S  CONST_20  N11   C7   C8   C9    180.00   0.0  0
 88S  CONST_21  C1    C2   S10  C9    180.00   0.0  0
 88S  CONST_22  H8    C8   C7   C6    180.00   0.0  0
 88S  CONST_23  H6    C6   C7   C8    180.00   0.0  0
 88S  CONST_24  H5    C5   C6   C7    180.00   0.0  0
 88S  CONST_25  C12   N11  C7   C6    180.00   0.0  0
 88S  CONST_26  C12   N11  C7   C8      0.00   0.0  0
 88S  CONST_27  H11   N11  C7   C6      0.00   0.0  0
 88S  CONST_28  C14   C12  N11  C7    180.00   0.0  0
 88S  CONST_29  O13   C12  N11  C7      0.00   0.0  0
 88S  CONST_30  O18   C17  N16  C15     0.00   0.0  0
 88S  CONST_31  N19   C17  N16  C15   180.00   0.0  0
 88S  Var_01    H11C  C1   C2   N3    118.00  30.0  2
 88S  Var_02    N16   C15  C14  C12  -179.43  30.0  3
 88S  Var_03    C14   C15  N16  C17   170.28  30.0  1
 88S  Var_04    N11   C12  C14  C15   177.26  30.0  2

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
 88S  plan-1  C5    0.020
 88S  plan-1  C6    0.020
 88S  plan-1  C8    0.020
 88S  plan-1  C4    0.020
 88S  plan-1  C7    0.020
 88S  plan-1  C9    0.020
 88S  plan-1  C2    0.020
 88S  plan-1  C1    0.020
 88S  plan-1  N3    0.020
 88S  plan-1  N11   0.020
 88S  plan-1  S10   0.020
 88S  plan-1  H5    0.020
 88S  plan-1  H6    0.020
 88S  plan-1  H8    0.020
 88S  plan-2  C7    0.020
 88S  plan-2  C12   0.020
 88S  plan-2  C14   0.020
 88S  plan-2  N11   0.020
 88S  plan-2  O13   0.020
 88S  plan-2  H11   0.020
 88S  plan-3  C17   0.020
 88S  plan-3  C15   0.020
 88S  plan-3  N19   0.020
 88S  plan-3  N16   0.020
 88S  plan-3  O18   0.020
 88S  plan-3  H191  0.020
 88S  plan-3  H192  0.020
 88S  plan-3  H16   0.020

