# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:04:23 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1
#
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
 88W  88W  N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide  ligand  39  21  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_88W
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
 88W  C1    C  CH3   0  -0.701   9.0735  -0.4892   0.0740
 88W  C14   C  CR16  0  -0.300  -3.8381  -2.0958  -0.1676
 88W  C13   C  CR16  0  -0.353  -2.4622  -2.0826  -0.1342
 88W  C2    C  CH2   0  -0.252   7.9656   0.5398  -0.0528
 88W  C17   C  CR16  0  -0.351  -2.4086   0.3377  -0.0130
 88W  C15   C  CR56  0   0.327  -4.5309  -0.8867  -0.1239
 88W  C12   C  CR6   0   0.372  -1.7349  -0.8786  -0.0588
 88W  C16   C  CR56  0  -0.219  -3.7974   0.3041  -0.0466
 88W  C19   C  CR5   0   0.055  -6.2367   0.5023  -0.0968
 88W  C9    C  C     0   0.564   0.6090  -0.0401   0.0615
 88W  C4    C  C     0   0.738   5.5189   0.6109   0.0194
 88W  C21   C  CH3   0  -0.729  -7.6349   1.0052  -0.0978
 88W  C8    C  CH2   0  -0.641   2.0160  -0.5949   0.0369
 88W  C7    C  CH2   0  -0.223   3.0797   0.4851   0.1200
 88W  N20   N  N     0  -0.397  -5.8979  -0.7357  -0.1505
 88W  N3    N  NH1   0  -0.679   6.6745  -0.0946   0.1150
 88W  N11   N  NH1   0  -0.750  -0.3443  -1.0032  -0.0411
 88W  N6    N  NH1   0  -0.693   4.3822  -0.1381   0.0381
 88W  O10   O  O     0  -0.465   0.3671   1.1483   0.1611
 88W  O5    O  O     0  -0.551   5.4985   1.8343  -0.0802
 88W  S18   S  S2    0   0.203  -4.9011   1.6364  -0.0073
 88W  H11C  H  HCH3  0   0.232   9.0508  -0.9810   1.0473
 88W  H12C  H  HCH3  0   0.231   8.9931  -1.2564  -0.6976
 88W  H13C  H  HCH3  0   0.243  10.0447  -0.0087  -0.0353
 88W  H21   H  HCH2  0   0.228   8.0954   1.3141   0.7057
 88W  H22   H  HCH2  0   0.222   8.0347   1.0365  -1.0256
 88W  H6    H  HNH1  0   0.390   4.4509  -1.0994   0.3317
 88W  H71C  H  HCH2  0   0.240   2.9607   1.1880  -0.7050
 88W  H72C  H  HCH2  0   0.231   2.9645   1.0550   1.0469
 88W  H81   H  HCH2  0   0.286   2.1270  -1.2998   0.8676
 88W  H82   H  HCH2  0   0.287   2.1466  -1.1817  -0.8776
 88W  H11   H  HNH1  0   0.421  -0.0045  -1.9512  -0.1145
 88W  H17   H  HCR6  0   0.294  -1.8804   1.2749   0.0458
 88W  H14   H  HCR6  0   0.269  -4.3772  -3.0320  -0.2280
 88W  H3    H  HNH1  0   0.389   6.6390  -1.0965   0.0148
 88W  H211  H  HCH3  0   0.269  -7.8648   1.5168   0.8376
 88W  H212  H  HCH3  0   0.268  -7.7976   1.7168  -0.9076
 88W  H213  H  HCH3  0   0.268  -8.3247   0.1732  -0.2184
 88W  H13   H  HCR6  0   0.276  -1.9238  -3.0221  -0.1687

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
 88W  C1   C2    single    1.517  0.020  1.517
 88W  C2   N3    single    1.448  0.020  1.448
 88W  N3   C4    single    1.357  0.020  1.357
 88W  N3   H3    single    0.860  0.020  1.020
 88W  C4   O5    double    1.228  0.020  1.228
 88W  C4   N6    single    1.361  0.020  1.361
 88W  N6   C7    single    1.446  0.020  1.446
 88W  C7   C8    single    1.518  0.020  1.518
 88W  C8   C9    single    1.513  0.020  1.513
 88W  C9   O10   double    1.217  0.020  1.217
 88W  C9   N11   single    1.359  0.020  1.359
 88W  N11  C12   single    1.396  0.020  1.396
 88W  C12  C13   aromatic  1.409  0.020  1.409
 88W  C12  C17   aromatic  1.391  0.020  1.391
 88W  C13  C14   aromatic  1.376  0.020  1.376
 88W  C14  C15   aromatic  1.394  0.020  1.394
 88W  C15  C16   aromatic  1.401  0.020  1.401
 88W  C15  N20   aromatic  1.376  0.020  1.376
 88W  C16  C17   aromatic  1.390  0.020  1.390
 88W  C16  S18   aromatic  1.731  0.020  1.731
 88W  S18  C19   aromatic  1.754  0.020  1.754
 88W  C19  N20   aromatic  1.285  0.020  1.285
 88W  C19  C21   single    1.486  0.020  1.486
 88W  C1   H11C  single    0.970  0.020  1.090
 88W  C1   H12C  single    0.970  0.020  1.090
 88W  C1   H13C  single    0.970  0.020  1.090
 88W  C2   H21   single    0.970  0.020  1.090
 88W  C2   H22   single    0.970  0.020  1.090
 88W  N6   H6    single    0.890  0.020  1.040
 88W  C7   H71C  single    0.970  0.020  1.090
 88W  C7   H72C  single    0.970  0.020  1.090
 88W  C8   H81   single    0.970  0.020  1.090
 88W  C8   H82   single    0.970  0.020  1.090
 88W  N11  H11   single    0.860  0.020  1.020
 88W  C13  H13   single    0.930  0.020  1.080
 88W  C17  H17   single    0.930  0.020  1.080
 88W  C14  H14   single    0.930  0.020  1.080
 88W  C21  H211  single    0.970  0.020  1.090
 88W  C21  H212  single    0.970  0.020  1.090
 88W  C21  H213  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
 88W  H13C  C1   H12C  107.76  3.000
 88W  H13C  C1   H11C  107.88  3.000
 88W  H12C  C1   H11C  108.21  3.000
 88W  H13C  C1   C2    110.09  3.000
 88W  H12C  C1   C2    111.34  3.000
 88W  H11C  C1   C2    111.41  3.000
 88W  H14   C14  C15   120.30  3.000
 88W  H14   C14  C13   120.51  3.000
 88W  C15   C14  C13   119.19  3.000
 88W  H13   C13  C12   119.10  3.000
 88W  H13   C13  C14   119.19  3.000
 88W  C12   C13  C14   121.71  3.000
 88W  H22   C2   H21   106.75  3.000
 88W  H22   C2   N3    110.98  3.000
 88W  H21   C2   N3    109.64  3.000
 88W  H22   C2   C1    109.63  3.000
 88W  H21   C2   C1    109.64  3.000
 88W  N3    C2   C1    110.13  3.000
 88W  H17   C17  C16   120.82  3.000
 88W  H17   C17  C12   121.66  3.000
 88W  C16   C17  C12   117.52  3.000
 88W  N20   C15  C16   115.35  3.000
 88W  N20   C15  C14   126.04  3.000
 88W  C16   C15  C14   118.60  3.000
 88W  N11   C12  C17   124.05  3.000
 88W  C17   C12  C13   119.93  3.000
 88W  N11   C12  C13   116.02  3.000
 88W  S18   C16  C15   108.77  3.000
 88W  S18   C16  C17   128.19  3.000
 88W  C15   C16  C17   123.04  3.000
 88W  S18   C19  N20   115.11  3.000
 88W  N20   C19  C21   125.05  3.000
 88W  S18   C19  C21   119.84  3.000
 88W  O10   C9   N11   123.98  3.000
 88W  N11   C9   C8    113.03  3.000
 88W  O10   C9   C8    122.99  3.000
 88W  O5    C4   N6    122.38  3.000
 88W  N6    C4   N3    115.08  3.000
 88W  O5    C4   N3    122.54  3.000
 88W  H213  C21  H212  108.81  3.000
 88W  H213  C21  H211  108.68  3.000
 88W  H212  C21  H211  107.43  3.000
 88W  H213  C21  C19   109.75  3.000
 88W  H212  C21  C19   111.22  3.000
 88W  H211  C21  C19   110.88  3.000
 88W  H82   C8   H81   106.06  3.000
 88W  H82   C8   C7    110.09  3.000
 88W  H81   C8   C7    110.21  3.000
 88W  H82   C8   C9    108.74  3.000
 88W  H81   C8   C9    108.54  3.000
 88W  C7    C8   C9    112.95  3.000
 88W  H72C  C7   H71C  107.08  3.000
 88W  H72C  C7   N6    111.54  3.000
 88W  H71C  C7   N6    109.47  3.000
 88W  H72C  C7   C8    110.07  3.000
 88W  H71C  C7   C8    109.92  3.000
 88W  N6    C7   C8    108.75  3.000
 88W  C19   N20  C15   111.54  3.000
 88W  H3    N3   C4    118.68  3.000
 88W  H3    N3   C2    117.09  3.000
 88W  C4    N3   C2    121.54  3.000
 88W  H11   N11  C9    115.78  3.000
 88W  H11   N11  C12   114.71  3.000
 88W  C9    N11  C12   129.52  3.000
 88W  H6    N6   C7    117.13  3.000
 88W  H6    N6   C4    118.16  3.000
 88W  C7    N6   C4    121.04  3.000
 88W  C19   S18  C16    89.24  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
 88W  CONST_01  C17   C12  C13  C14     0.00   0.0  0
 88W  CONST_02  C17   C16  C15  C14     0.00   0.0  0
 88W  CONST_03  S18   C16  C15  C14   180.00   0.0  0
 88W  CONST_04  C19   N20  C15  C14   180.00   0.0  0
 88W  CONST_05  C16   C17  C12  C13     0.00   0.0  0
 88W  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 88W  CONST_07  N20   C15  C14  C13   180.00   0.0  0
 88W  CONST_08  N20   C15  C16  C17   180.00   0.0  0
 88W  CONST_09  C19   S18  C16  C17   180.00   0.0  0
 88W  CONST_10  C12   C13  C14  C15     0.00   0.0  0
 88W  CONST_11  C12   C17  C16  C15     0.00   0.0  0
 88W  CONST_12  C19   S18  C16  C15     0.00   0.0  0
 88W  CONST_13  S18   C19  N20  C15     0.00   0.0  0
 88W  CONST_14  S18   C16  C17  C12   180.00   0.0  0
 88W  CONST_15  C19   N20  C15  C16     0.00   0.0  0
 88W  CONST_16  N20   C19  S18  C16     0.00   0.0  0
 88W  CONST_17  S18   C16  C15  N20     0.00   0.0  0
 88W  CONST_18  N11   C12  C13  C14   180.00   0.0  0
 88W  CONST_19  C21   C19  N20  C15   180.00   0.0  0
 88W  CONST_20  N11   C12  C17  C16   180.00   0.0  0
 88W  CONST_21  C21   C19  S18  C16   180.00   0.0  0
 88W  CONST_22  H17   C17  C12  C13   180.00   0.0  0
 88W  CONST_23  H13   C13  C12  C17   180.00   0.0  0
 88W  CONST_24  H14   C14  C13  C12   180.00   0.0  0
 88W  CONST_25  C9    N11  C12  C13   180.00   0.0  0
 88W  CONST_26  C9    N11  C12  C17     0.00   0.0  0
 88W  CONST_27  H11   N11  C12  C13     0.00   0.0  0
 88W  CONST_28  C8    C9   N11  C12   180.00   0.0  0
 88W  CONST_29  O10   C9   N11  C12     0.00   0.0  0
 88W  CONST_30  O5    C4   N3   C2      0.00   0.0  0
 88W  CONST_31  O5    C4   N6   C7      0.00   0.0  0
 88W  CONST_32  N6    C4   N3   C2    180.00   0.0  0
 88W  CONST_33  N3    C4   N6   C7    180.00   0.0  0
 88W  CONST_34  H3    N3   C4   O5    180.00   0.0  0
 88W  CONST_35  H6    N6   C4   O5    180.00   0.0  0
 88W  Var_01    H211  C21  C19  N20   116.28  30.0  2
 88W  Var_02    C4    N3   C2   C1   -178.70  30.0  3
 88W  Var_03    N6    C7   C8   C9   -177.84  30.0  2
 88W  Var_04    C8    C7   N6   C4    176.62  30.0  3
 88W  Var_05    O10   C9   C8   C7     -1.19  30.0  3
 88W  Var_06    H11C  C1   C2   N3    -59.39  30.0  3

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
 88W  plan-1  C14  0.020
 88W  plan-1  C13  0.020
 88W  plan-1  C17  0.020
 88W  plan-1  C15  0.020
 88W  plan-1  C12  0.020
 88W  plan-1  C16  0.020
 88W  plan-1  C19  0.020
 88W  plan-1  C21  0.020
 88W  plan-1  N20  0.020
 88W  plan-1  N11  0.020
 88W  plan-1  S18  0.020
 88W  plan-1  H17  0.020
 88W  plan-1  H14  0.020
 88W  plan-1  H13  0.020
 88W  plan-2  C12  0.020
 88W  plan-2  C9   0.020
 88W  plan-2  C8   0.020
 88W  plan-2  N11  0.020
 88W  plan-2  O10  0.020
 88W  plan-2  H11  0.020
 88W  plan-3  C2   0.020
 88W  plan-3  C4   0.020
 88W  plan-3  C7   0.020
 88W  plan-3  N3   0.020
 88W  plan-3  N6   0.020
 88W  plan-3  O5   0.020
 88W  plan-3  H6   0.020
 88W  plan-3  H3   0.020

