# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 15:19:51 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,4-dichlorobenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1Cl)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
#
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
 94Y  94Y  N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,4-dichlorobenzene-1-sulfonamide  ligand  27  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_94Y
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
 94Y  C5    C   C     0   0.794  -0.1392   1.4321   0.2077
 94Y  C8    C   CR6   0  -0.203   3.0431   0.8213   0.4839
 94Y  C9    C   CR5   0  -0.388  -4.5939  -0.3071  -0.4193
 94Y  C10   C   CR16  0  -0.180   3.5741   0.3017  -0.6866
 94Y  C2    C   CR5   0   0.315  -2.4165   0.7153  -0.2917
 94Y  C11   C   CR15  0   0.031  -3.9013  -0.5350   0.7201
 94Y  C15   C   CR6   0   0.013   4.2025  -1.6719   0.5358
 94Y  C12   C   CR6   0   0.014   4.1512  -0.9555  -0.6589
 94Y  C17   C   CR16  0  -0.210   3.0859   0.1221   1.6783
 94Y  C18   C   CR16  0  -0.206   3.6731  -1.1308   1.6976
 94Y  N3    N   NC1   0  -0.852   0.8658   2.2042  -0.3440
 94Y  N6    N   NH1   0  -0.742  -1.2716   1.4257  -0.5664
 94Y  N7    N   N     0  -0.387  -2.6701   0.0516   0.7831
 94Y  O13   O   OS    0  -0.613   2.0979   2.8895   1.7821
 94Y  O14   O   OS    0  -0.633   3.0824   3.2551  -0.4993
 94Y  O16   O   O     0  -0.437   0.0034   0.8393   1.2473
 94Y  S1    S   S     0   1.400   2.3289   2.4376   0.4294
 94Y  S4    S   S2    0   0.272  -3.6735   0.6844  -1.4939
 94Y  CL20  CL  CL    0  -0.072   4.8061  -1.6121  -2.1038
 94Y  CL21  CL  CL    0  -0.067   4.9240  -3.2263   0.5838
 94Y  H1    H   HCR6  0   0.319   3.5441   0.8533  -1.6167
 94Y  H2    H   HCR5  0   0.295  -4.2572  -1.1272   1.5510
 94Y  H3    H   HCR6  0   0.301   2.6786   0.5341   2.5895
 94Y  H4    H   HCR6  0   0.306   3.7221  -1.6906   2.6210
 94Y  H5    H   HNC1  0   0.452   0.7780   2.6475  -1.2512
 94Y  H6    H   HNH1  0   0.441  -1.2675   1.9678  -1.4185
 94Y  BR1   BR  BR    0   0.040  -6.2842  -0.9085  -0.8744

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
 94Y  N7    C11   aromatic  1.365  0.020  1.365
 94Y  N7    C2    aromatic  1.288  0.020  1.288
 94Y  N6    C2    single    1.375  0.020  1.375
 94Y  N6    C5    single    1.372  0.020  1.372
 94Y  C18   C17   aromatic  1.384  0.020  1.384
 94Y  C18   C15   aromatic  1.387  0.020  1.387
 94Y  C17   C8    aromatic  1.385  0.020  1.385
 94Y  C11   C9    aromatic  1.353  0.020  1.353
 94Y  N3    C5    single    1.382  0.020  1.382
 94Y  N3    S1    single    1.671  0.020  1.671
 94Y  C2    S4    aromatic  1.740  0.020  1.740
 94Y  O14   S1    double    1.449  0.020  1.449
 94Y  C5    O16   double    1.205  0.020  1.205
 94Y  CL21  C15   single    1.714  0.020  1.714
 94Y  C15   C12   aromatic  1.394  0.020  1.394
 94Y  C8    S1    single    1.768  0.020  1.768
 94Y  C8    C10   aromatic  1.386  0.020  1.386
 94Y  S1    O13   double    1.445  0.020  1.445
 94Y  C9    S4    aromatic  1.728  0.020  1.728
 94Y  C9    BR1   single    1.851  0.020  1.851
 94Y  C12   C10   aromatic  1.384  0.020  1.384
 94Y  C12   CL20  single    1.717  0.020  1.717
 94Y  C10   H1    single    0.930  0.020  1.080
 94Y  C11   H2    single    0.930  0.020  1.080
 94Y  C17   H3    single    0.930  0.020  1.080
 94Y  C18   H4    single    0.930  0.020  1.080
 94Y  N3    H5    single    0.860  0.020  1.020
 94Y  N6    H6    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
 94Y  O16   C5   N6   125.60  3.000
 94Y  O16   C5   N3   122.21  3.000
 94Y  N6    C5   N3   112.19  3.000
 94Y  S1    C8   C17  120.05  3.000
 94Y  S1    C8   C10  118.13  3.000
 94Y  C17   C8   C10  121.81  3.000
 94Y  BR1   C9   S4   121.33  3.000
 94Y  BR1   C9   C11  128.31  3.000
 94Y  S4    C9   C11  110.36  3.000
 94Y  H1    C10  C12  119.48  3.000
 94Y  H1    C10  C8   121.61  3.000
 94Y  C12   C10  C8   118.91  3.000
 94Y  S4    C2   N7   115.16  3.000
 94Y  S4    C2   N6   118.21  3.000
 94Y  N7    C2   N6   126.63  3.000
 94Y  H2    C11  N7   119.80  3.000
 94Y  H2    C11  C9   124.85  3.000
 94Y  N7    C11  C9   115.35  3.000
 94Y  CL21  C15  C18  119.40  3.000
 94Y  CL21  C15  C12  120.36  3.000
 94Y  C18   C15  C12  120.23  3.000
 94Y  CL20  C12  C15  120.71  3.000
 94Y  CL20  C12  C10  119.33  3.000
 94Y  C15   C12  C10  119.97  3.000
 94Y  H3    C17  C18  119.59  3.000
 94Y  H3    C17  C8   121.57  3.000
 94Y  C18   C17  C8   118.84  3.000
 94Y  H4    C18  C17  120.00  3.000
 94Y  H4    C18  C15  119.76  3.000
 94Y  C17   C18  C15  120.24  3.000
 94Y  H5    N3   S1   115.40  3.000
 94Y  H5    N3   C5   122.58  3.000
 94Y  S1    N3   C5   122.00  3.000
 94Y  H6    N6   C2   116.70  3.000
 94Y  H6    N6   C5   118.05  3.000
 94Y  C2    N6   C5   125.24  3.000
 94Y  C11   N7   C2   111.12  3.000
 94Y  O14   S1   O13  120.46  3.000
 94Y  O13   S1   N3   109.69  3.000
 94Y  O14   S1   N3   103.74  3.000
 94Y  O13   S1   C8   108.77  3.000
 94Y  O14   S1   C8   109.00  3.000
 94Y  N3    S1   C8   103.90  3.000
 94Y  C2    S4   C9    88.01  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
 94Y  CONST_01  C15   C18  C17  C8     0.00   0.0  0
 94Y  CONST_02  C15   C12  C10  C8     0.00   0.0  0
 94Y  CONST_03  C2    N7   C11  C9     0.00   0.0  0
 94Y  CONST_04  N7    C2   S4   C9     0.00   0.0  0
 94Y  CONST_05  C18   C17  C8   C10    0.00   0.0  0
 94Y  CONST_06  C18   C15  C12  C10    0.00   0.0  0
 94Y  CONST_07  C11   C9   S4   C2     0.00   0.0  0
 94Y  CONST_08  S4    C2   N7   C11    0.00   0.0  0
 94Y  CONST_09  C17   C18  C15  C12    0.00   0.0  0
 94Y  CONST_10  C17   C8   C10  C12    0.00   0.0  0
 94Y  CONST_11  S4    C9   C11  N7     0.00   0.0  0
 94Y  CONST_12  CL20  C12  C10  C8   180.00   0.0  0
 94Y  CONST_13  N6    C2   S4   C9   180.00   0.0  0
 94Y  CONST_14  CL21  C15  C12  C10  180.00   0.0  0
 94Y  CONST_15  BR1   C9   S4   C2   180.00   0.0  0
 94Y  CONST_16  N6    C2   N7   C11  180.00   0.0  0
 94Y  CONST_17  S1    C8   C10  C12  180.00   0.0  0
 94Y  CONST_18  CL21  C15  C18  C17  180.00   0.0  0
 94Y  CONST_19  S1    C8   C17  C18  180.00   0.0  0
 94Y  CONST_20  CL20  C12  C15  C18  180.00   0.0  0
 94Y  CONST_21  BR1   C9   C11  N7   180.00   0.0  0
 94Y  CONST_22  H4    C18  C17  C8   180.00   0.0  0
 94Y  CONST_23  H3    C17  C8   C10  180.00   0.0  0
 94Y  CONST_24  H2    C11  N7   C2   180.00   0.0  0
 94Y  CONST_25  H1    C10  C12  C15  180.00   0.0  0
 94Y  CONST_26  N7    C2   N6   C5     0.00   0.0  0
 94Y  CONST_27  S4    C2   N6   C5   180.00   0.0  0
 94Y  CONST_28  H6    N6   C2   N7   180.00   0.0  0
 94Y  CONST_29  O16   C5   N6   C2     0.00   0.0  0
 94Y  CONST_30  N3    C5   N6   C2   180.00   0.0  0
 94Y  CONST_31  S1    N3   C5   O16    0.00   0.0  0
 94Y  CONST_32  S1    N3   C5   N6   180.00   0.0  0
 94Y  CONST_33  H5    N3   C5   O16  180.00   0.0  0
 94Y  Var_01    N3    S1   C8   C10   75.04  30.0  2
 94Y  Var_02    C8    S1   N3   C5    64.34  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
 94Y  plan-1  C9    0.020
 94Y  plan-1  C2    0.020
 94Y  plan-1  C11   0.020
 94Y  plan-1  N6    0.020
 94Y  plan-1  N7    0.020
 94Y  plan-1  S4    0.020
 94Y  plan-1  H2    0.020
 94Y  plan-1  BR1   0.020
 94Y  plan-2  C8    0.020
 94Y  plan-2  C10   0.020
 94Y  plan-2  C15   0.020
 94Y  plan-2  C12   0.020
 94Y  plan-2  C17   0.020
 94Y  plan-2  C18   0.020
 94Y  plan-2  S1    0.020
 94Y  plan-2  CL20  0.020
 94Y  plan-2  CL21  0.020
 94Y  plan-2  H1    0.020
 94Y  plan-2  H3    0.020
 94Y  plan-2  H4    0.020
 94Y  plan-3  C5    0.020
 94Y  plan-3  C2    0.020
 94Y  plan-3  N3    0.020
 94Y  plan-3  N6    0.020
 94Y  plan-3  O16   0.020
 94Y  plan-3  S1    0.020
 94Y  plan-3  H5    0.020
 94Y  plan-3  H6    0.020

