# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:58:54 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: ~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4n3
#
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
 BNQ  BNQ  ~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide  ligand  44  26  .  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_BNQ
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
 BNQ  C10   C  CR16  0  -0.312   5.1392   0.8256  -1.4255
 BNQ  C13   C  CH2   0  -0.611  -1.4054  -1.0714  -0.4652
 BNQ  C15   C  CR6   0   0.193  -3.8749  -0.6967  -0.5286
 BNQ  C17   C  CR16  0  -0.238  -5.5436  -1.6250   0.9525
 BNQ  C20   C  CR16  0  -0.335  -4.7170  -0.9593  -1.6042
 BNQ  C21   C  CR6   0   0.165  -2.3819   1.2347   0.0039
 BNQ  C22   C  CR16  0  -0.322  -1.7883   1.3156   1.2606
 BNQ  C24   C  CR16  0  -0.272  -2.2387   3.6798   1.3659
 BNQ  C26   C  CR16  0  -0.298  -2.9022   2.3991  -0.5587
 BNQ  C05   C  CR5   0   0.291   2.2798  -0.6242   0.0292
 BNQ  C06   C  CR56  0  -0.239   4.6579  -0.5041   0.5304
 BNQ  C07   C  CR16  0  -0.278   5.9915  -0.5024   0.9134
 BNQ  C08   C  CR16  0  -0.269   6.8944   0.1738   0.1088
 BNQ  C09   C  CR16  0  -0.256   6.4704   0.8308  -1.0491
 BNQ  C11   C  CR56  0   0.366   4.2151   0.1512  -0.6294
 BNQ  C12   C  C     0   0.568  -0.0366  -0.5130  -0.7842
 BNQ  C14   C  CH1   0  -0.414  -2.5177  -0.0645  -0.7621
 BNQ  C16   C  CR16  0  -0.301  -4.3033  -1.0368   0.7534
 BNQ  C18   C  CR16  0  -0.271  -6.3783  -1.8824  -0.1290
 BNQ  C19   C  CR16  0  -0.238  -5.9610  -1.5476  -1.4090
 BNQ  C23   C  CR16  0  -0.237  -1.7173   2.5283   1.9366
 BNQ  C25   C  CR16  0  -0.240  -2.8336   3.6107   0.1118
 BNQ  N03   N  N     0  -0.416   2.8657   0.0622  -0.8813
 BNQ  N04   N  NH1   0  -0.727   0.9414  -0.9151   0.0981
 BNQ  O02   O  O     0  -0.417   0.1782   0.1975  -1.7369
 BNQ  S01   S  S2    0   0.209   3.3036  -1.2511   1.3149
 BNQ  H101  H  HCR6  0   0.266   4.8086   1.3324  -2.3226
 BNQ  H132  H  HCH2  0   0.315  -1.5473  -1.9494  -1.1030
 BNQ  H131  H  HCH2  0   0.274  -1.4624  -1.4404   0.5603
 BNQ  H171  H  HCR6  0   0.256  -5.8618  -1.8802   1.9551
 BNQ  H201  H  HCR6  0   0.252  -4.3963  -0.7027  -2.6071
 BNQ  H221  H  HCR6  0   0.246  -1.3725   0.4356   1.7365
 BNQ  H241  H  HCR6  0   0.256  -2.1768   4.6245   1.8904
 BNQ  H261  H  HCR6  0   0.250  -3.3660   2.3549  -1.5379
 BNQ  H071  H  HCR6  0   0.275   6.3193  -1.0098   1.8106
 BNQ  H081  H  HCR6  0   0.264   7.9404   0.1917   0.3838
 BNQ  H091  H  HCR6  0   0.263   7.1947   1.3525  -1.6604
 BNQ  H141  H  HCH1  0   0.279  -2.4544   0.1793  -1.8250
 BNQ  H161  H  HCR6  0   0.250  -3.6693  -0.8382   1.6101
 BNQ  H181  H  HCR6  0   0.255  -7.3461  -2.3408   0.0281
 BNQ  H191  H  HCR6  0   0.255  -6.6021  -1.7423  -2.2593
 BNQ  H231  H  HCR6  0   0.256  -1.2482   2.5700   2.9113
 BNQ  H251  H  HCR6  0   0.256  -3.2386   4.5036  -0.3469
 BNQ  H041  H  HNH1  0   0.433   0.6443  -1.4966   0.8676

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
 BNQ  C17  C16   aromatic  1.387  0.020  1.387
 BNQ  C17  C18   aromatic  1.390  0.020  1.390
 BNQ  C16  C15   aromatic  1.394  0.020  1.394
 BNQ  C18  C19   aromatic  1.387  0.020  1.387
 BNQ  O02  C12   double    1.208  0.020  1.208
 BNQ  C15  C14   single    1.515  0.020  1.515
 BNQ  C15  C20   aromatic  1.391  0.020  1.391
 BNQ  C14  C13   single    1.529  0.020  1.529
 BNQ  C14  C21   single    1.514  0.020  1.514
 BNQ  C22  C21   aromatic  1.392  0.020  1.392
 BNQ  C22  C23   aromatic  1.390  0.020  1.390
 BNQ  C13  C12   single    1.512  0.020  1.512
 BNQ  C19  C20   aromatic  1.390  0.020  1.390
 BNQ  C12  N04   single    1.377  0.020  1.377
 BNQ  C21  C26   aromatic  1.394  0.020  1.394
 BNQ  C23  C24   aromatic  1.387  0.020  1.387
 BNQ  N03  C05   aromatic  1.282  0.020  1.282
 BNQ  N03  C11   aromatic  1.376  0.020  1.376
 BNQ  N04  C05   single    1.371  0.020  1.371
 BNQ  C10  C11   aromatic  1.394  0.020  1.394
 BNQ  C10  C09   aromatic  1.383  0.020  1.383
 BNQ  C26  C25   aromatic  1.386  0.020  1.386
 BNQ  C05  S01   aromatic  1.759  0.020  1.759
 BNQ  C11  C06   aromatic  1.404  0.020  1.404
 BNQ  C24  C25   aromatic  1.390  0.020  1.390
 BNQ  C09  C08   aromatic  1.397  0.020  1.397
 BNQ  C06  S01   aromatic  1.734  0.020  1.734
 BNQ  C06  C07   aromatic  1.387  0.020  1.387
 BNQ  C08  C07   aromatic  1.386  0.020  1.386
 BNQ  C10  H101  single    0.930  0.020  1.080
 BNQ  C13  H132  single    0.970  0.020  1.090
 BNQ  C13  H131  single    0.970  0.020  1.090
 BNQ  C17  H171  single    0.930  0.020  1.080
 BNQ  C20  H201  single    0.930  0.020  1.080
 BNQ  C22  H221  single    0.930  0.020  1.080
 BNQ  C24  H241  single    0.930  0.020  1.080
 BNQ  C26  H261  single    0.930  0.020  1.080
 BNQ  C07  H071  single    0.930  0.020  1.080
 BNQ  C08  H081  single    0.930  0.020  1.080
 BNQ  C09  H091  single    0.930  0.020  1.080
 BNQ  C14  H141  single    0.970  0.020  1.090
 BNQ  C16  H161  single    0.930  0.020  1.080
 BNQ  C18  H181  single    0.930  0.020  1.080
 BNQ  C19  H191  single    0.930  0.020  1.080
 BNQ  C23  H231  single    0.930  0.020  1.080
 BNQ  C25  H251  single    0.930  0.020  1.080
 BNQ  N04  H041  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
 BNQ  H101  C10  C11   119.84  3.000
 BNQ  H101  C10  C09   121.18  3.000
 BNQ  C11   C10  C09   118.98  3.000
 BNQ  H131  C13  H132  105.64  3.000
 BNQ  H131  C13  C14   111.53  3.000
 BNQ  H132  C13  C14   108.71  3.000
 BNQ  H131  C13  C12   111.73  3.000
 BNQ  H132  C13  C12   106.90  3.000
 BNQ  C14   C13  C12   111.98  3.000
 BNQ  C16   C15  C14   121.26  3.000
 BNQ  C14   C15  C20   120.12  3.000
 BNQ  C16   C15  C20   118.62  3.000
 BNQ  H171  C17  C18   120.03  3.000
 BNQ  H171  C17  C16   119.72  3.000
 BNQ  C18   C17  C16   120.25  3.000
 BNQ  H201  C20  C19   119.67  3.000
 BNQ  H201  C20  C15   119.46  3.000
 BNQ  C19   C20  C15   120.87  3.000
 BNQ  C14   C21  C26   118.62  3.000
 BNQ  C26   C21  C22   118.36  3.000
 BNQ  C14   C21  C22   123.00  3.000
 BNQ  H221  C22  C23   118.38  3.000
 BNQ  H221  C22  C21   120.86  3.000
 BNQ  C23   C22  C21   120.76  3.000
 BNQ  H241  C24  C25   120.34  3.000
 BNQ  H241  C24  C23   120.25  3.000
 BNQ  C25   C24  C23   119.41  3.000
 BNQ  H261  C26  C25   119.57  3.000
 BNQ  H261  C26  C21   119.34  3.000
 BNQ  C25   C26  C21   121.09  3.000
 BNQ  S01   C05  N04   117.11  3.000
 BNQ  S01   C05  N03   116.36  3.000
 BNQ  N04   C05  N03   126.53  3.000
 BNQ  S01   C06  C11   109.18  3.000
 BNQ  S01   C06  C07   128.77  3.000
 BNQ  C11   C06  C07   122.05  3.000
 BNQ  H071  C07  C08   120.87  3.000
 BNQ  H071  C07  C06   121.31  3.000
 BNQ  C08   C07  C06   117.81  3.000
 BNQ  H081  C08  C09   119.75  3.000
 BNQ  H081  C08  C07   119.38  3.000
 BNQ  C09   C08  C07   120.86  3.000
 BNQ  H091  C09  C08   119.47  3.000
 BNQ  H091  C09  C10   119.49  3.000
 BNQ  C08   C09  C10   121.04  3.000
 BNQ  N03   C11  C06   115.50  3.000
 BNQ  C06   C11  C10   119.25  3.000
 BNQ  N03   C11  C10   125.25  3.000
 BNQ  O02   C12  N04   123.42  3.000
 BNQ  N04   C12  C13   113.57  3.000
 BNQ  O02   C12  C13   123.00  3.000
 BNQ  H141  C14  C21   107.19  3.000
 BNQ  H141  C14  C15   107.15  3.000
 BNQ  C21   C14  C15   111.12  3.000
 BNQ  H141  C14  C13   107.08  3.000
 BNQ  C21   C14  C13   113.67  3.000
 BNQ  C15   C14  C13   110.29  3.000
 BNQ  H161  C16  C17   119.16  3.000
 BNQ  H161  C16  C15   120.15  3.000
 BNQ  C17   C16  C15   120.69  3.000
 BNQ  H181  C18  C19   120.34  3.000
 BNQ  H181  C18  C17   120.15  3.000
 BNQ  C19   C18  C17   119.51  3.000
 BNQ  H191  C19  C18   120.21  3.000
 BNQ  H191  C19  C20   119.73  3.000
 BNQ  C18   C19  C20   120.06  3.000
 BNQ  H231  C23  C24   120.10  3.000
 BNQ  H231  C23  C22   119.57  3.000
 BNQ  C24   C23  C22   120.33  3.000
 BNQ  H251  C25  C26   119.83  3.000
 BNQ  H251  C25  C24   120.10  3.000
 BNQ  C26   C25  C24   120.07  3.000
 BNQ  C11   N03  C05   110.66  3.000
 BNQ  H041  N04  C12   116.60  3.000
 BNQ  H041  N04  C05   116.60  3.000
 BNQ  C12   N04  C05   126.80  3.000
 BNQ  C06   S01  C05    88.30  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
 BNQ  CONST_01  C05   N03  C11  C10  180.00   0.0  0
 BNQ  CONST_02  S01   C06  C11  C10  180.00   0.0  0
 BNQ  CONST_03  C07   C06  C11  C10    0.00   0.0  0
 BNQ  CONST_04  C07   C08  C09  C10    0.00   0.0  0
 BNQ  CONST_05  C18   C17  C16  C15    0.00   0.0  0
 BNQ  CONST_06  C18   C19  C20  C15    0.00   0.0  0
 BNQ  CONST_07  C20   C15  C16  C17    0.00   0.0  0
 BNQ  CONST_08  C20   C19  C18  C17    0.00   0.0  0
 BNQ  CONST_09  C24   C23  C22  C21    0.00   0.0  0
 BNQ  CONST_10  C24   C25  C26  C21    0.00   0.0  0
 BNQ  CONST_11  C25   C26  C21  C22    0.00   0.0  0
 BNQ  CONST_12  C25   C24  C23  C22    0.00   0.0  0
 BNQ  CONST_13  C23   C22  C21  C26    0.00   0.0  0
 BNQ  CONST_14  C23   C24  C25  C26    0.00   0.0  0
 BNQ  CONST_15  C06   C11  N03  C05    0.00   0.0  0
 BNQ  CONST_16  C11   C06  S01  C05    0.00   0.0  0
 BNQ  CONST_17  C07   C06  S01  C05  180.00   0.0  0
 BNQ  CONST_18  C09   C10  C11  C06    0.00   0.0  0
 BNQ  CONST_19  N03   C05  S01  C06    0.00   0.0  0
 BNQ  CONST_20  C09   C08  C07  C06    0.00   0.0  0
 BNQ  CONST_21  N03   C11  C06  C07  180.00   0.0  0
 BNQ  CONST_22  C11   C10  C09  C08    0.00   0.0  0
 BNQ  CONST_23  C11   C06  C07  C08    0.00   0.0  0
 BNQ  CONST_24  S01   C06  C07  C08  180.00   0.0  0
 BNQ  CONST_25  N03   C11  C10  C09  180.00   0.0  0
 BNQ  CONST_26  S01   C05  N03  C11    0.00   0.0  0
 BNQ  CONST_27  C19   C18  C17  C16    0.00   0.0  0
 BNQ  CONST_28  C19   C20  C15  C16    0.00   0.0  0
 BNQ  CONST_29  S01   C06  C11  N03    0.00   0.0  0
 BNQ  CONST_30  C14   C15  C16  C17  180.00   0.0  0
 BNQ  CONST_31  N04   C05  S01  C06  180.00   0.0  0
 BNQ  CONST_32  N04   C05  N03  C11  180.00   0.0  0
 BNQ  CONST_33  C19   C20  C15  C14  180.00   0.0  0
 BNQ  CONST_34  C23   C22  C21  C14  180.00   0.0  0
 BNQ  CONST_35  C25   C26  C21  C14  180.00   0.0  0
 BNQ  CONST_36  H081  C08  C09  C10  180.00   0.0  0
 BNQ  CONST_37  H171  C17  C16  C15  180.00   0.0  0
 BNQ  CONST_38  H191  C19  C20  C15  180.00   0.0  0
 BNQ  CONST_39  H161  C16  C15  C20  180.00   0.0  0
 BNQ  CONST_40  H181  C18  C19  C20  180.00   0.0  0
 BNQ  CONST_41  H231  C23  C22  C21  180.00   0.0  0
 BNQ  CONST_42  H251  C25  C26  C21  180.00   0.0  0
 BNQ  CONST_43  H261  C26  C21  C22  180.00   0.0  0
 BNQ  CONST_44  H241  C24  C23  C22  180.00   0.0  0
 BNQ  CONST_45  H221  C22  C23  C24  180.00   0.0  0
 BNQ  CONST_46  H101  C10  C11  C06  180.00   0.0  0
 BNQ  CONST_47  H091  C09  C08  C07  180.00   0.0  0
 BNQ  CONST_48  H071  C07  C08  C09  180.00   0.0  0
 BNQ  CONST_49  H201  C20  C15  C16  180.00   0.0  0
 BNQ  CONST_50  N03   C05  N04  C12    0.00   0.0  0
 BNQ  CONST_51  S01   C05  N04  C12  180.00   0.0  0
 BNQ  CONST_52  H041  N04  C05  N03  180.00   0.0  0
 BNQ  CONST_53  C05   N04  C12  C13  180.00   0.0  0
 BNQ  CONST_54  O02   C12  N04  C05    0.00   0.0  0
 BNQ  Var_01    C22   C21  C14  C15   95.19  30.0  2
 BNQ  Var_02    C21   C14  C15  C20  121.92  30.0  2
 BNQ  Var_03    C12   C13  C14  C15  175.76  30.0  3
 BNQ  Var_04    O02   C12  C13  C14  -37.76  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
 BNQ  plan-1  C15   0.020
 BNQ  plan-1  C17   0.020
 BNQ  plan-1  C20   0.020
 BNQ  plan-1  C14   0.020
 BNQ  plan-1  C16   0.020
 BNQ  plan-1  C18   0.020
 BNQ  plan-1  C19   0.020
 BNQ  plan-1  H171  0.020
 BNQ  plan-1  H201  0.020
 BNQ  plan-1  H161  0.020
 BNQ  plan-1  H181  0.020
 BNQ  plan-1  H191  0.020
 BNQ  plan-2  C21   0.020
 BNQ  plan-2  C22   0.020
 BNQ  plan-2  C24   0.020
 BNQ  plan-2  C26   0.020
 BNQ  plan-2  C14   0.020
 BNQ  plan-2  C23   0.020
 BNQ  plan-2  C25   0.020
 BNQ  plan-2  H221  0.020
 BNQ  plan-2  H241  0.020
 BNQ  plan-2  H261  0.020
 BNQ  plan-2  H231  0.020
 BNQ  plan-2  H251  0.020
 BNQ  plan-3  C10   0.020
 BNQ  plan-3  C05   0.020
 BNQ  plan-3  C06   0.020
 BNQ  plan-3  C07   0.020
 BNQ  plan-3  C08   0.020
 BNQ  plan-3  C09   0.020
 BNQ  plan-3  C11   0.020
 BNQ  plan-3  N03   0.020
 BNQ  plan-3  N04   0.020
 BNQ  plan-3  S01   0.020
 BNQ  plan-3  H101  0.020
 BNQ  plan-3  H071  0.020
 BNQ  plan-3  H081  0.020
 BNQ  plan-3  H091  0.020
 BNQ  plan-4  C13   0.020
 BNQ  plan-4  C05   0.020
 BNQ  plan-4  C12   0.020
 BNQ  plan-4  N04   0.020
 BNQ  plan-4  O02   0.020
 BNQ  plan-4  H041  0.020

