# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 19:25:12 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1scc(c1)c2sc3ccccc3n2
#
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
 Z3R  Z3R  4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide  ligand  26  18  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Z3R
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
 Z3R  C1    C  CR16  0  -0.255  -5.8127   0.6357  -0.0318
 Z3R  C2    C  CR16  0  -0.265  -5.8176  -0.7640  -0.0672
 Z3R  C3    C  CR16  0  -0.276  -4.6354  -1.4823  -0.0669
 Z3R  C4    C  CR56  0  -0.243  -3.4437  -0.7678  -0.0316
 Z3R  C5    C  CR56  0   0.367  -3.4225   0.6366   0.0022
 Z3R  C6    C  CR16  0  -0.318  -4.6271   1.3426   0.0027
 Z3R  N7    N  N     0  -0.414  -2.1715   1.1965   0.0331
 Z3R  C8    C  CR5   0   0.020  -1.2527   0.2937   0.0252
 Z3R  S9    S  S2    0   0.241  -1.8196  -1.3601  -0.0218
 Z3R  C10   C  CR5   0   0.186   0.1710   0.5888   0.0464
 Z3R  C11   C  CR15  0  -0.189   1.2068  -0.3834   0.0891
 Z3R  C12   C  CR5   0  -0.451   2.4371   0.1964   0.1049
 Z3R  S13   S  S2    0   0.358   2.3624   1.9096   0.0773
 Z3R  C14   C  CR15  0  -0.514   0.6666   1.8687   0.0344
 Z3R  S15   S  S     0   1.373   3.9884  -0.6223   0.1307
 Z3R  O16   O  OS    0  -0.652   4.9480   0.3654   0.5883
 Z3R  O17   O  OS    0  -0.643   3.7990  -1.8762   0.8331
 Z3R  N18   N  NC2   0  -0.870   4.3974  -1.0021  -1.4052
 Z3R  H1    H  HCR6  0   0.265  -6.7531   1.1706  -0.0320
 Z3R  H2    H  HCR6  0   0.267  -6.7600  -1.2946  -0.0960
 Z3R  H6    H  HCR6  0   0.268  -4.6190   2.4242   0.0296
 Z3R  H3    H  HCR6  0   0.277  -4.6421  -2.5634  -0.0938
 Z3R  H11   H  HCR5  0   0.302   1.0531  -1.4538   0.1128
 Z3R  H14   H  HCR5  0   0.320   0.0992   2.7869   0.0124
 Z3R  H181  H  HNC2  0   0.423   3.7993  -1.6966  -1.8381
 Z3R  H182  H  HNC2  0   0.423   4.5488  -0.2029  -2.0101

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
 Z3R  C1   C2    aromatic  1.400  0.020  1.400
 Z3R  C1   C6    aromatic  1.381  0.020  1.381
 Z3R  C2   C3    aromatic  1.383  0.020  1.383
 Z3R  C3   C4    aromatic  1.390  0.020  1.390
 Z3R  C4   C5    aromatic  1.405  0.020  1.405
 Z3R  C4   S9    aromatic  1.729  0.020  1.729
 Z3R  C5   C6    aromatic  1.396  0.020  1.396
 Z3R  C5   N7    aromatic  1.371  0.020  1.371
 Z3R  N7   C8    aromatic  1.288  0.020  1.288
 Z3R  C8   S9    aromatic  1.749  0.020  1.749
 Z3R  C8   C10   single    1.454  0.020  1.454
 Z3R  C10  C11   aromatic  1.421  0.020  1.421
 Z3R  C10  C14   aromatic  1.373  0.020  1.373
 Z3R  C11  C12   aromatic  1.360  0.020  1.360
 Z3R  C12  S13   aromatic  1.715  0.020  1.715
 Z3R  C12  S15   single    1.754  0.020  1.754
 Z3R  S13  C14   aromatic  1.697  0.020  1.697
 Z3R  S15  O16   double    1.451  0.020  1.451
 Z3R  S15  O17   double    1.450  0.020  1.450
 Z3R  S15  N18   single    1.634  0.020  1.634
 Z3R  C1   H1    single    0.930  0.020  1.080
 Z3R  C2   H2    single    0.930  0.020  1.080
 Z3R  C6   H6    single    0.930  0.020  1.080
 Z3R  C3   H3    single    0.930  0.020  1.080
 Z3R  C11  H11   single    0.930  0.020  1.080
 Z3R  C14  H14   single    0.930  0.020  1.080
 Z3R  N18  H181  single    0.890  0.020  1.040
 Z3R  N18  H182  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
 Z3R  H1    C1   C6    119.55  3.000
 Z3R  H1    C1   C2    119.42  3.000
 Z3R  C6    C1   C2    121.03  3.000
 Z3R  H2    C2   C3    119.33  3.000
 Z3R  H2    C2   C1    119.61  3.000
 Z3R  C3    C2   C1    121.07  3.000
 Z3R  H3    C3   C4    121.32  3.000
 Z3R  H3    C3   C2    120.92  3.000
 Z3R  C4    C3   C2    117.76  3.000
 Z3R  S9    C4   C5    109.16  3.000
 Z3R  S9    C4   C3    129.01  3.000
 Z3R  C5    C4   C3    121.83  3.000
 Z3R  N7    C5   C6    125.51  3.000
 Z3R  N7    C5   C4    115.00  3.000
 Z3R  C6    C5   C4    119.50  3.000
 Z3R  H6    C6   C5    119.93  3.000
 Z3R  H6    C6   C1    121.26  3.000
 Z3R  C5    C6   C1    118.81  3.000
 Z3R  C8    N7   C5    111.38  3.000
 Z3R  C10   C8   S9    120.64  3.000
 Z3R  C10   C8   N7    123.78  3.000
 Z3R  S9    C8   N7    115.58  3.000
 Z3R  C8    S9   C4     88.89  3.000
 Z3R  C14   C10  C11   112.02  3.000
 Z3R  C14   C10  C8    122.87  3.000
 Z3R  C11   C10  C8    125.11  3.000
 Z3R  H11   C11  C12   123.37  3.000
 Z3R  H11   C11  C10   125.03  3.000
 Z3R  C12   C11  C10   111.59  3.000
 Z3R  S15   C12  S13   120.33  3.000
 Z3R  S15   C12  C11   126.95  3.000
 Z3R  S13   C12  C11   112.72  3.000
 Z3R  C14   S13  C12    91.14  3.000
 Z3R  H14   C14  S13   120.35  3.000
 Z3R  H14   C14  C10   127.12  3.000
 Z3R  S13   C14  C10   112.53  3.000
 Z3R  N18   S15  O17   106.68  3.000
 Z3R  N18   S15  O16   106.80  3.000
 Z3R  O17   S15  O16   121.49  3.000
 Z3R  N18   S15  C12   108.42  3.000
 Z3R  O17   S15  C12   107.18  3.000
 Z3R  O16   S15  C12   105.77  3.000
 Z3R  H182  N18  H181  111.93  3.000
 Z3R  H182  N18  S15   114.52  3.000
 Z3R  H181  N18  S15   114.40  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
 Z3R  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 Z3R  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 Z3R  CONST_03  N7    C5   C6   C1    180.00   0.0  0
 Z3R  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 Z3R  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 Z3R  CONST_06  S9    C4   C3   C2    180.00   0.0  0
 Z3R  CONST_07  C6    C1   C2   C3      0.00   0.0  0
 Z3R  CONST_08  C6    C5   C4   C3      0.00   0.0  0
 Z3R  CONST_09  N7    C5   C4   C3    180.00   0.0  0
 Z3R  CONST_10  C8    S9   C4   C3    180.00   0.0  0
 Z3R  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 Z3R  CONST_12  N7    C8   S9   C4      0.00   0.0  0
 Z3R  CONST_13  C10   C8   S9   C4    180.00   0.0  0
 Z3R  CONST_14  C8    S9   C4   C5      0.00   0.0  0
 Z3R  CONST_15  S9    C8   N7   C5      0.00   0.0  0
 Z3R  CONST_16  C10   C8   N7   C5    180.00   0.0  0
 Z3R  CONST_17  S9    C4   C5   C6    180.00   0.0  0
 Z3R  CONST_18  C8    N7   C5   C6    180.00   0.0  0
 Z3R  CONST_19  S9    C4   C5   N7      0.00   0.0  0
 Z3R  CONST_20  C11   C10  C8   N7    180.00   0.0  0
 Z3R  CONST_21  C14   C10  C8   N7      0.00   0.0  0
 Z3R  CONST_22  C12   C11  C10  C8    180.00   0.0  0
 Z3R  CONST_23  S13   C14  C10  C8    180.00   0.0  0
 Z3R  CONST_24  C11   C10  C8   S9      0.00   0.0  0
 Z3R  CONST_25  C14   C10  C8   S9    180.00   0.0  0
 Z3R  CONST_26  S13   C12  C11  C10     0.00   0.0  0
 Z3R  CONST_27  C12   S13  C14  C10     0.00   0.0  0
 Z3R  CONST_28  S13   C14  C10  C11     0.00   0.0  0
 Z3R  CONST_29  C14   S13  C12  C11     0.00   0.0  0
 Z3R  CONST_30  C14   C10  C11  C12     0.00   0.0  0
 Z3R  CONST_31  S15   C12  C11  C10   180.00   0.0  0
 Z3R  CONST_32  S15   C12  S13  C14   180.00   0.0  0
 Z3R  CONST_33  H3    C3   C2   C1    180.00   0.0  0
 Z3R  CONST_34  H6    C6   C1   C2    180.00   0.0  0
 Z3R  CONST_35  H1    C1   C2   C3    180.00   0.0  0
 Z3R  CONST_36  H2    C2   C3   C4    180.00   0.0  0
 Z3R  CONST_37  H11   C11  C10  C8      0.00   0.0  0
 Z3R  CONST_38  H14   C14  C10  C8      0.00   0.0  0
 Z3R  Var_01    O16   S15  C12  C11  -161.32  30.0  2
 Z3R  Var_02    H181  N18  S15  C12   -66.92  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
 Z3R  plan-1  C8   0.020
 Z3R  plan-1  C10  0.020
 Z3R  plan-1  C11  0.020
 Z3R  plan-1  C12  0.020
 Z3R  plan-1  S13  0.020
 Z3R  plan-1  C14  0.020
 Z3R  plan-1  S15  0.020
 Z3R  plan-1  H11  0.020
 Z3R  plan-1  H14  0.020
 Z3R  plan-2  C1   0.020
 Z3R  plan-2  C2   0.020
 Z3R  plan-2  C3   0.020
 Z3R  plan-2  C4   0.020
 Z3R  plan-2  C5   0.020
 Z3R  plan-2  C6   0.020
 Z3R  plan-2  N7   0.020
 Z3R  plan-2  C8   0.020
 Z3R  plan-2  S9   0.020
 Z3R  plan-2  C10  0.020
 Z3R  plan-2  H1   0.020
 Z3R  plan-2  H2   0.020
 Z3R  plan-2  H6   0.020
 Z3R  plan-2  H3   0.020

