# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 06:34:00 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1
#
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
 LZ4  LZ4  4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide  ligand  27  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LZ4
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
 LZ4  N1    N   NC2   0  -0.887  33.6644  10.3586  66.1235
 LZ4  S2    S   S     0   1.361  33.3207  10.5578  64.5185
 LZ4  O3    O   OS    0  -0.653  32.9828  11.9337  64.1772
 LZ4  O4    O   OS    0  -0.669  34.4174   9.9202  63.8032
 LZ4  C5    C   CR6   0  -0.231  31.8589   9.5879  64.3542
 LZ4  C6    C   CR16  0  -0.222  30.6185  10.2043  64.2614
 LZ4  C7    C   CR16  0  -0.320  29.4807   9.4308  64.1404
 LZ4  C8    C   CR6   0   0.385  29.5674   8.0363  64.0972
 LZ4  N9    N   NH1   0  -0.769  28.3962   7.3189  63.9319
 LZ4  C10   C   CR6   0   0.444  28.1166   6.0243  64.2697
 LZ4  C11   C   CR16  0  -0.144  28.8448   5.2657  65.2025
 LZ4  N12   N   N     0  -0.335  28.4960   4.0279  65.4860
 LZ4  C13   C   CR16  0  -0.081  27.4361   3.5005  64.8901
 LZ4  C14   C   CR6   0   0.129  26.7111   4.2785  64.0017
 LZ4  CL1   CL  CL    0  -0.092  25.3004   3.6225  63.2515
 LZ4  N16   N   N     0  -0.387  27.0365   5.5067  63.6916
 LZ4  C17   C   CR16  0  -0.314  30.8274   7.4312  64.1602
 LZ4  C18   C   CR16  0  -0.210  31.9633   8.2038  64.2987
 LZ4  H1N1  H   HNC2  0   0.418  34.6203  10.6320  66.3330
 LZ4  H1N2  H   HNC2  0   0.414  33.0188  10.8569  66.7276
 LZ4  H6    H   HCR6  0   0.287  30.5264  11.2811  64.2916
 LZ4  H18   H   HCR6  0   0.289  32.9279   7.7158  64.3407
 LZ4  H7    H   HCR6  0   0.286  28.5127   9.9117  64.0790
 LZ4  H9    H   HNH1  0   0.416  27.6288   7.8078  63.4936
 LZ4  H17   H   HCR6  0   0.298  30.9393   6.3607  64.0646
 LZ4  H11   H   HCR6  0   0.297  29.6921   5.6735  65.7370
 LZ4  H13   H   HCR6  0   0.293  27.1562   2.4830  65.1271

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
 LZ4  N1   S2    single    1.653  0.020  1.653
 LZ4  S2   O3    double    1.457  0.020  1.457
 LZ4  S2   O4    double    1.456  0.020  1.456
 LZ4  S2   C5    single    1.762  0.020  1.762
 LZ4  C5   C6    aromatic  1.388  0.020  1.388
 LZ4  C5   C18   aromatic  1.389  0.020  1.389
 LZ4  C6   C7    aromatic  1.381  0.020  1.381
 LZ4  C7   C8    aromatic  1.398  0.020  1.398
 LZ4  C8   N9    single    1.383  0.020  1.383
 LZ4  C8   C17   aromatic  1.399  0.020  1.399
 LZ4  N9   C10   single    1.367  0.020  1.367
 LZ4  C10  C11   aromatic  1.406  0.020  1.406
 LZ4  C10  N16   aromatic  1.330  0.020  1.330
 LZ4  C11  N12   aromatic  1.317  0.020  1.317
 LZ4  N12  C13   aromatic  1.325  0.020  1.325
 LZ4  C13  C14   aromatic  1.386  0.020  1.386
 LZ4  C14  CL1   single    1.727  0.020  1.727
 LZ4  C14  N16   aromatic  1.308  0.020  1.308
 LZ4  C17  C18   aromatic  1.381  0.020  1.381
 LZ4  N1   H1N1  single    0.890  0.020  1.040
 LZ4  N1   H1N2  single    0.890  0.020  1.040
 LZ4  C6   H6    single    0.930  0.020  1.080
 LZ4  C18  H18   single    0.930  0.020  1.080
 LZ4  C7   H7    single    0.930  0.020  1.080
 LZ4  N9   H9    single    0.860  0.020  1.020
 LZ4  C17  H17   single    0.930  0.020  1.080
 LZ4  C11  H11   single    0.930  0.020  1.080
 LZ4  C13  H13   single    0.930  0.020  1.080

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
 LZ4  H1N2  N1   H1N1  110.09  3.000
 LZ4  H1N2  N1   S2    112.73  3.000
 LZ4  H1N1  N1   S2    111.30  3.000
 LZ4  C5    S2   O4    109.75  3.000
 LZ4  C5    S2   O3    107.79  3.000
 LZ4  O4    S2   O3    118.23  3.000
 LZ4  C5    S2   N1    101.34  3.000
 LZ4  O4    S2   N1    105.51  3.000
 LZ4  O3    S2   N1    112.91  3.000
 LZ4  C18   C5   C6    120.46  3.000
 LZ4  C18   C5   S2    119.33  3.000
 LZ4  C6    C5   S2    120.21  3.000
 LZ4  H6    C6   C7    119.34  3.000
 LZ4  H6    C6   C5    121.10  3.000
 LZ4  C7    C6   C5    119.56  3.000
 LZ4  H7    C7   C8    119.79  3.000
 LZ4  H7    C7   C6    119.52  3.000
 LZ4  C8    C7   C6    120.69  3.000
 LZ4  C17   C8   N9    122.92  3.000
 LZ4  C17   C8   C7    119.07  3.000
 LZ4  N9    C8   C7    117.94  3.000
 LZ4  H9    N9   C10   114.22  3.000
 LZ4  H9    N9   C8    116.36  3.000
 LZ4  C10   N9   C8    129.41  3.000
 LZ4  N16   C10  C11   119.95  3.000
 LZ4  N16   C10  N9    115.30  3.000
 LZ4  C11   C10  N9    124.69  3.000
 LZ4  H11   C11  N12   117.09  3.000
 LZ4  H11   C11  C10   122.03  3.000
 LZ4  N12   C11  C10   120.86  3.000
 LZ4  C13   N12  C11   119.28  3.000
 LZ4  H13   C13  C14   122.23  3.000
 LZ4  H13   C13  N12   118.87  3.000
 LZ4  C14   C13  N12   118.89  3.000
 LZ4  N16   C14  CL1   117.19  3.000
 LZ4  N16   C14  C13   123.31  3.000
 LZ4  CL1   C14  C13   119.50  3.000
 LZ4  C14   N16  C10   117.67  3.000
 LZ4  H17   C17  C18   118.55  3.000
 LZ4  H17   C17  C8    121.18  3.000
 LZ4  C18   C17  C8    120.22  3.000
 LZ4  H18   C18  C17   119.02  3.000
 LZ4  H18   C18  C5    120.99  3.000
 LZ4  C17   C18  C5    119.98  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
 LZ4  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 LZ4  CONST_02  C8    C17  C18  C5      0.00   0.0  0
 LZ4  CONST_03  C17   C18  C5   C6      0.00   0.0  0
 LZ4  CONST_04  C17   C8   C7   C6      0.00   0.0  0
 LZ4  CONST_05  C18   C5   C6   C7      0.00   0.0  0
 LZ4  CONST_06  C18   C17  C8   C7      0.00   0.0  0
 LZ4  CONST_07  C13   N12  C11  C10     0.00   0.0  0
 LZ4  CONST_08  C13   C14  N16  C10     0.00   0.0  0
 LZ4  CONST_09  C14   N16  C10  C11     0.00   0.0  0
 LZ4  CONST_10  C14   C13  N12  C11     0.00   0.0  0
 LZ4  CONST_11  N16   C10  C11  N12     0.00   0.0  0
 LZ4  CONST_12  N16   C14  C13  N12     0.00   0.0  0
 LZ4  CONST_13  C7    C6   C5   S2    180.00   0.0  0
 LZ4  CONST_14  C17   C18  C5   S2    180.00   0.0  0
 LZ4  CONST_15  N9    C8   C7   C6    180.00   0.0  0
 LZ4  CONST_16  C18   C17  C8   N9    180.00   0.0  0
 LZ4  CONST_17  N12   C11  C10  N9    180.00   0.0  0
 LZ4  CONST_18  C14   N16  C10  N9    180.00   0.0  0
 LZ4  CONST_19  CL1   C14  N16  C10   180.00   0.0  0
 LZ4  CONST_20  CL1   C14  C13  N12   180.00   0.0  0
 LZ4  CONST_21  H7    C7   C6   C5    180.00   0.0  0
 LZ4  CONST_22  H17   C17  C18  C5    180.00   0.0  0
 LZ4  CONST_23  H18   C18  C5   C6    180.00   0.0  0
 LZ4  CONST_24  H6    C6   C7   C8    180.00   0.0  0
 LZ4  CONST_25  H13   C13  N12  C11   180.00   0.0  0
 LZ4  CONST_26  H11   C11  N12  C13   180.00   0.0  0
 LZ4  Var_01    C10   N9   C8   C7   -156.74  30.0  2
 LZ4  Var_02    C11   C10  N9   C8     19.37  30.0  2
 LZ4  Var_03    C6    C5   S2   N1    104.01  30.0  2
 LZ4  Var_04    H1N1  N1   S2   C5    163.63  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
 LZ4  plan-1  S2   0.020
 LZ4  plan-1  C5   0.020
 LZ4  plan-1  C6   0.020
 LZ4  plan-1  C7   0.020
 LZ4  plan-1  C8   0.020
 LZ4  plan-1  N9   0.020
 LZ4  plan-1  C17  0.020
 LZ4  plan-1  C18  0.020
 LZ4  plan-1  H6   0.020
 LZ4  plan-1  H18  0.020
 LZ4  plan-1  H7   0.020
 LZ4  plan-1  H17  0.020
 LZ4  plan-2  N9   0.020
 LZ4  plan-2  C10  0.020
 LZ4  plan-2  C11  0.020
 LZ4  plan-2  N12  0.020
 LZ4  plan-2  C13  0.020
 LZ4  plan-2  C14  0.020
 LZ4  plan-2  CL1  0.020
 LZ4  plan-2  N16  0.020
 LZ4  plan-2  H11  0.020
 LZ4  plan-2  H13  0.020

