# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 14:14:08 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 6-methoxy-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(N)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
 94W  94W  6-methoxy-1,3-benzothiazol-2-amine  ligand  20  12  .  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_94W
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
 94W  C01   C  CR6   0   0.372  -2.0831   0.1706   0.0077
 94W  O02   O  O2    0  -0.476  -3.2946   0.7664   0.0267
 94W  C03   C  CH3   0  -0.435  -4.4477  -0.0491   0.0415
 94W  C04   C  CR16  0  -0.376  -0.9835   1.0290  -0.0004
 94W  C05   C  CR56  0  -0.218   0.2798   0.4704  -0.0199
 94W  C06   C  CR56  0   0.331   0.4980  -0.9182  -0.0310
 94W  C07   C  CR16  0  -0.311  -0.6111  -1.7532  -0.0232
 94W  C08   C  CR16  0  -0.384  -1.8903  -1.2144  -0.0043
 94W  N09   N  N     0  -0.456   1.8160  -1.3160  -0.0435
 94W  C10   C  CR5   0   0.271   2.6049  -0.2967  -0.0458
 94W  N11   N  NH2   0  -0.819   3.9488  -0.3581  -0.1074
 94W  S12   S  S2    0   0.159   1.8169   1.2856  -0.0342
 94W  H04   H  HCR6  0   0.275  -1.1285   2.1020   0.0091
 94W  H08   H  HCR6  0   0.280  -2.7311  -1.8937   0.0013
 94W  H031  H  HCH3  0   0.226  -4.5139  -0.6831  -0.8468
 94W  H032  H  HCH3  0   0.227  -4.4900  -0.6836   0.9308
 94W  H033  H  HCH3  0   0.259  -5.3021   0.6232   0.0527
 94W  H07   H  HCR6  0   0.262  -0.4788  -2.8274  -0.0326
 94W  H111  H  HNH2  0   0.405   4.3675  -1.2527   0.0927
 94W  H112  H  HNH2  0   0.409   4.4936   0.4368   0.1820

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
 94W  C01  O02   single    1.350  0.020  1.350
 94W  C01  C04   aromatic  1.395  0.020  1.395
 94W  C01  C08   aromatic  1.398  0.020  1.398
 94W  O02  C03   single    1.412  0.020  1.412
 94W  C04  C05   aromatic  1.381  0.020  1.381
 94W  C05  C06   aromatic  1.406  0.020  1.406
 94W  C05  S12   aromatic  1.740  0.020  1.740
 94W  C06  C07   aromatic  1.388  0.020  1.388
 94W  C06  N09   aromatic  1.377  0.020  1.377
 94W  C07  C08   aromatic  1.388  0.020  1.388
 94W  N09  C10   aromatic  1.289  0.020  1.289
 94W  C10  N11   single    1.347  0.020  1.347
 94W  C10  S12   aromatic  1.768  0.020  1.768
 94W  C04  H04   single    0.930  0.020  1.080
 94W  C08  H08   single    0.930  0.020  1.080
 94W  C03  H031  single    0.970  0.020  1.090
 94W  C03  H032  single    0.970  0.020  1.090
 94W  C03  H033  single    0.970  0.020  1.090
 94W  C07  H07   single    0.930  0.020  1.080
 94W  N11  H111  single    0.890  0.020  1.040
 94W  N11  H112  single    0.890  0.020  1.040

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
 94W  C08   C01  C04   120.04  3.000
 94W  C08   C01  O02   124.12  3.000
 94W  C04   C01  O02   115.84  3.000
 94W  C03   O02  C01   118.55  3.000
 94W  H033  C03  H032  108.67  3.000
 94W  H033  C03  H031  108.62  3.000
 94W  H032  C03  H031  108.79  3.000
 94W  H033  C03  O02   106.53  3.000
 94W  H032  C03  O02   112.04  3.000
 94W  H031  C03  O02   112.06  3.000
 94W  H04   C04  C05   121.55  3.000
 94W  H04   C04  C01   120.27  3.000
 94W  C05   C04  C01   118.17  3.000
 94W  S12   C05  C06   109.01  3.000
 94W  S12   C05  C04   128.21  3.000
 94W  C06   C05  C04   122.78  3.000
 94W  N09   C06  C07   126.23  3.000
 94W  N09   C06  C05   115.73  3.000
 94W  C07   C06  C05   118.04  3.000
 94W  H07   C07  C08   119.87  3.000
 94W  H07   C07  C06   119.95  3.000
 94W  C08   C07  C06   120.18  3.000
 94W  H08   C08  C07   118.22  3.000
 94W  H08   C08  C01   121.00  3.000
 94W  C07   C08  C01   120.77  3.000
 94W  C10   N09  C06   110.94  3.000
 94W  S12   C10  N11   119.07  3.000
 94W  S12   C10  N09   115.79  3.000
 94W  N11   C10  N09   125.09  3.000
 94W  H112  N11  H111  114.78  3.000
 94W  H112  N11  C10   119.42  3.000
 94W  H111  N11  C10   116.49  3.000
 94W  C10   S12  C05    88.53  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
 94W  CONST_01  C06   C05  C04  C01     0.00   0.0  0
 94W  CONST_02  S12   C05  C04  C01   180.00   0.0  0
 94W  CONST_03  C06   C07  C08  C01     0.00   0.0  0
 94W  CONST_04  C07   C08  C01  C04     0.00   0.0  0
 94W  CONST_05  C07   C06  C05  C04     0.00   0.0  0
 94W  CONST_06  N09   C06  C05  C04   180.00   0.0  0
 94W  CONST_07  C10   S12  C05  C04   180.00   0.0  0
 94W  CONST_08  C08   C01  C04  C05     0.00   0.0  0
 94W  CONST_09  C08   C07  C06  C05     0.00   0.0  0
 94W  CONST_10  C10   N09  C06  C05     0.00   0.0  0
 94W  CONST_11  N09   C10  S12  C05     0.00   0.0  0
 94W  CONST_12  C10   S12  C05  C06     0.00   0.0  0
 94W  CONST_13  S12   C10  N09  C06     0.00   0.0  0
 94W  CONST_14  S12   C05  C06  C07   180.00   0.0  0
 94W  CONST_15  C10   N09  C06  C07   180.00   0.0  0
 94W  CONST_16  N09   C06  C07  C08   180.00   0.0  0
 94W  CONST_17  S12   C05  C06  N09     0.00   0.0  0
 94W  CONST_18  C05   C04  C01  O02   180.00   0.0  0
 94W  CONST_19  C07   C08  C01  O02   180.00   0.0  0
 94W  CONST_20  N11   C10  S12  C05   180.00   0.0  0
 94W  CONST_21  N11   C10  N09  C06   180.00   0.0  0
 94W  CONST_22  H07   C07  C08  C01   180.00   0.0  0
 94W  CONST_23  H08   C08  C01  C04   180.00   0.0  0
 94W  CONST_24  H04   C04  C05  C06   180.00   0.0  0
 94W  Var_01    C04   C01  O02  C03  -179.73  30.0  1
 94W  Var_02    H031  C03  O02  C01   -61.18  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
 94W  plan-1  C01   0.020
 94W  plan-1  O02   0.020
 94W  plan-1  C04   0.020
 94W  plan-1  C05   0.020
 94W  plan-1  C06   0.020
 94W  plan-1  C07   0.020
 94W  plan-1  C08   0.020
 94W  plan-1  N09   0.020
 94W  plan-1  C10   0.020
 94W  plan-1  N11   0.020
 94W  plan-1  S12   0.020
 94W  plan-1  H04   0.020
 94W  plan-1  H08   0.020
 94W  plan-1  H07   0.020
 94W  plan-2  C10   0.020
 94W  plan-2  N11   0.020
 94W  plan-2  H111  0.020
 94W  plan-2  H112  0.020

