# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:57:11 2022
#   Inital geometry file: a 115 line input string
#   Ligand name: 3,4-dimethoxy-~{N}-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3cccc(c3)[N+]([O-])=O
#
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
 7ZR  7ZR  3,4-dimethoxy-~{N}-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide  ligand  43  28  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7ZR
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
 7ZR  C10  C  CR16   0  -0.376   3.4204   1.6236  -0.4128
 7ZR  C15  C  CR5    0   0.291  -0.3055  -1.0812  -1.5891
 7ZR  C20  C  CR6    0   0.066  -3.2688   0.7077  -0.7542
 7ZR  C21  C  CR16   0  -0.329  -3.5553   0.2579   0.5311
 7ZR  C22  C  CR6    0   0.289  -4.6682   0.7528   1.1912
 7ZR  C24  C  CR16   0  -0.227  -5.2251   2.1283  -0.6643
 7ZR  N26  N  N      1   0.329  -4.9553   0.2727   2.5374
 7ZR  O28  O  O     -1  -0.375  -5.9129   0.7347   3.1111
 7ZR  C01  C  CH3    0  -0.444   4.4140   3.6678   1.2380
 7ZR  O02  O  O2     0  -0.448   4.3349   2.3315   1.7038
 7ZR  C03  C  CR6    0   0.342   3.8564   1.3965   0.8832
 7ZR  C04  C  CR6    0   0.338   3.8159   0.0852   1.4193
 7ZR  O05  O  O2     0  -0.456   4.2715  -0.0368   2.6721
 7ZR  C06  C  CH3    0  -0.445   4.2662  -1.3217   3.2650
 7ZR  C07  C  CR16   0  -0.372   3.3338  -0.9520   0.6478
 7ZR  C08  C  CR6    0  -0.205   2.8993  -0.6918  -0.6556
 7ZR  C09  C  CR16   0  -0.240   2.9388   0.5788  -1.1934
 7ZR  S11  S  S      0   1.357   2.2186  -2.0078  -1.5950
 7ZR  O12  O  OS     0  -0.630   2.2568  -1.6515  -3.0010
 7ZR  O13  O  OS     0  -0.627   2.7469  -3.2692  -1.1218
 7ZR  N14  N  NC1    0  -0.791   0.5896  -2.0595  -1.2067
 7ZR  N16  N  N      0  -0.435  -1.2930  -0.7325  -0.8376
 7ZR  C17  C  CR5    0   0.397  -2.0908   0.1920  -1.4601
 7ZR  C18  C  CR15   0  -0.585  -1.6767   0.5501  -2.7049
 7ZR  S19  S  S2     0   0.266  -0.2558  -0.3074  -3.1388
 7ZR  C23  C  CR16   0  -0.281  -5.5156   1.6871   0.6168
 7ZR  C25  C  CR16   0  -0.309  -4.1182   1.6470  -1.3422
 7ZR  O27  O  O      0  -0.376  -4.2230  -0.5621   3.0127
 7ZR  H1   H  HCR6   0   0.300   3.4508   2.6155  -0.8407
 7ZR  H2   H  HCR6   0   0.294  -2.9082  -0.4682   1.0008
 7ZR  H3   H  HCR6   0   0.283  -5.8701   2.8553  -1.1376
 7ZR  H4   H  HCH3   0   0.238   3.4294   4.0677   0.9853
 7ZR  H5   H  HCH3   0   0.267   4.8318   4.2506   2.0541
 7ZR  H6   H  HCH3   0   0.237   5.0689   3.7538   0.3681
 7ZR  H7   H  HCH3   0   0.235   4.8860  -2.0290   2.7080
 7ZR  H8   H  HCH3   0   0.267   4.6811  -1.2009   4.2619
 7ZR  H9   H  HCH3   0   0.235   3.2543  -1.7258   3.3507
 7ZR  H10  H  HCR6   0   0.311   3.3035  -1.9603   1.0372
 7ZR  H11  H  HCR6   0   0.287   2.6146   0.7806  -2.2040
 7ZR  H12  H  HNC1   0   0.438   0.3819  -2.4712  -0.3018
 7ZR  H13  H  HCR5   0   0.312  -2.1063   1.2687  -3.3842
 7ZR  H14  H  HCR6   0   0.300  -6.3790   2.0669   1.1424
 7ZR  H15  H  HCR6   0   0.271  -3.9208   2.0138  -2.3409

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
 7ZR  C24  C23  aromatic  1.386  0.020  1.386
 7ZR  C24  C25  aromatic  1.384  0.020  1.384
 7ZR  C23  C22  aromatic  1.386  0.020  1.386
 7ZR  O28  N26  single    1.208  0.020  1.208
 7ZR  C25  C20  aromatic  1.396  0.020  1.396
 7ZR  C22  N26  single    1.458  0.020  1.458
 7ZR  C22  C21  aromatic  1.385  0.020  1.385
 7ZR  N26  O27  double    1.208  0.020  1.208
 7ZR  C01  O02  single    1.417  0.020  1.417
 7ZR  C20  C21  aromatic  1.392  0.020  1.392
 7ZR  C20  C17  single    1.467  0.020  1.467
 7ZR  C17  C18  aromatic  1.360  0.020  1.360
 7ZR  C17  N16  aromatic  1.371  0.020  1.371
 7ZR  C18  S19  aromatic  1.715  0.020  1.715
 7ZR  O02  C03  single    1.333  0.020  1.333
 7ZR  O05  C06  single    1.415  0.020  1.415
 7ZR  O05  C04  single    1.339  0.020  1.339
 7ZR  C03  C04  aromatic  1.417  0.020  1.417
 7ZR  C03  C10  aromatic  1.386  0.020  1.386
 7ZR  N16  C15  aromatic  1.289  0.020  1.289
 7ZR  S19  C15  aromatic  1.733  0.020  1.733
 7ZR  C04  C07  aromatic  1.380  0.020  1.380
 7ZR  C10  C09  aromatic  1.390  0.020  1.390
 7ZR  C15  N14  single    1.380  0.020  1.380
 7ZR  C07  C08  aromatic  1.398  0.020  1.398
 7ZR  C09  C08  aromatic  1.380  0.020  1.380
 7ZR  C08  S11  single    1.754  0.020  1.754
 7ZR  N14  S11  single    1.675  0.020  1.675
 7ZR  S11  O13  double    1.447  0.020  1.447
 7ZR  S11  O12  double    1.451  0.020  1.451
 7ZR  C10  H1   single    0.930  0.020  1.080
 7ZR  C21  H2   single    0.930  0.020  1.080
 7ZR  C24  H3   single    0.930  0.020  1.080
 7ZR  C01  H4   single    0.970  0.020  1.090
 7ZR  C01  H5   single    0.970  0.020  1.090
 7ZR  C01  H6   single    0.970  0.020  1.090
 7ZR  C06  H7   single    0.970  0.020  1.090
 7ZR  C06  H8   single    0.970  0.020  1.090
 7ZR  C06  H9   single    0.970  0.020  1.090
 7ZR  C07  H10  single    0.930  0.020  1.080
 7ZR  C09  H11  single    0.930  0.020  1.080
 7ZR  N14  H12  single    0.890  0.020  1.040
 7ZR  C18  H13  single    0.930  0.020  1.080
 7ZR  C23  H14  single    0.930  0.020  1.080
 7ZR  C25  H15  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
 7ZR  H1   C10  C09  118.50  3.000
 7ZR  H1   C10  C03  120.78  3.000
 7ZR  C09  C10  C03  120.72  3.000
 7ZR  S19  C15  N16  115.00  3.000
 7ZR  S19  C15  N14  123.08  3.000
 7ZR  N16  C15  N14  121.81  3.000
 7ZR  C25  C20  C17  121.49  3.000
 7ZR  C17  C20  C21  119.75  3.000
 7ZR  C25  C20  C21  118.76  3.000
 7ZR  H2   C21  C22  120.95  3.000
 7ZR  H2   C21  C20  119.71  3.000
 7ZR  C22  C21  C20  119.34  3.000
 7ZR  C23  C22  N26  118.97  3.000
 7ZR  N26  C22  C21  118.72  3.000
 7ZR  C23  C22  C21  122.31  3.000
 7ZR  H3   C24  C25  119.77  3.000
 7ZR  H3   C24  C23  119.59  3.000
 7ZR  C25  C24  C23  120.64  3.000
 7ZR  O27  N26  O28  123.92  3.000
 7ZR  O27  N26  C22  118.13  3.000
 7ZR  O28  N26  C22  117.95  3.000
 7ZR  H6   C01  H5   109.00  3.000
 7ZR  H6   C01  H4   109.11  3.000
 7ZR  H5   C01  H4   108.91  3.000
 7ZR  H6   C01  O02  111.68  3.000
 7ZR  H5   C01  O02  106.28  3.000
 7ZR  H4   C01  O02  111.77  3.000
 7ZR  C03  O02  C01  118.62  3.000
 7ZR  C04  C03  O02  115.24  3.000
 7ZR  C04  C03  C10  119.76  3.000
 7ZR  O02  C03  C10  125.01  3.000
 7ZR  C07  C04  O05  125.01  3.000
 7ZR  C07  C04  C03  119.61  3.000
 7ZR  O05  C04  C03  115.38  3.000
 7ZR  C06  O05  C04  118.27  3.000
 7ZR  H9   C06  H8   108.83  3.000
 7ZR  H9   C06  H7   109.01  3.000
 7ZR  H8   C06  H7   108.84  3.000
 7ZR  H9   C06  O05  111.84  3.000
 7ZR  H8   C06  O05  106.38  3.000
 7ZR  H7   C06  O05  111.84  3.000
 7ZR  H10  C07  C08  120.03  3.000
 7ZR  H10  C07  C04  120.63  3.000
 7ZR  C08  C07  C04  119.33  3.000
 7ZR  S11  C08  C09  119.53  3.000
 7ZR  S11  C08  C07  118.69  3.000
 7ZR  C09  C08  C07  121.71  3.000
 7ZR  H11  C09  C08  121.86  3.000
 7ZR  H11  C09  C10  119.26  3.000
 7ZR  C08  C09  C10  118.88  3.000
 7ZR  N14  S11  O13  104.61  3.000
 7ZR  O13  S11  O12  121.42  3.000
 7ZR  N14  S11  O12  104.94  3.000
 7ZR  O12  S11  C08  108.93  3.000
 7ZR  O13  S11  C08  109.70  3.000
 7ZR  N14  S11  C08  106.04  3.000
 7ZR  H12  N14  S11  114.71  3.000
 7ZR  H12  N14  C15  113.68  3.000
 7ZR  S11  N14  C15  122.99  3.000
 7ZR  C17  N16  C15  111.32  3.000
 7ZR  C18  C17  N16  114.59  3.000
 7ZR  N16  C17  C20  119.08  3.000
 7ZR  C18  C17  C20  126.33  3.000
 7ZR  H13  C18  S19  120.26  3.000
 7ZR  H13  C18  C17  129.12  3.000
 7ZR  S19  C18  C17  110.62  3.000
 7ZR  C18  S19  C15   88.46  3.000
 7ZR  H14  C23  C24  120.37  3.000
 7ZR  H14  C23  C22  121.62  3.000
 7ZR  C24  C23  C22  118.01  3.000
 7ZR  H15  C25  C24  118.69  3.000
 7ZR  H15  C25  C20  120.37  3.000
 7ZR  C24  C25  C20  120.93  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
 7ZR  CONST_01  C07  C04  C03  C10    0.00   0.0  0
 7ZR  CONST_02  C07  C08  C09  C10    0.00   0.0  0
 7ZR  CONST_03  C20  C17  N16  C15  180.00   0.0  0
 7ZR  CONST_04  C18  C17  N16  C15    0.00   0.0  0
 7ZR  CONST_05  C17  C18  S19  C15    0.00   0.0  0
 7ZR  CONST_06  C23  C24  C25  C20    0.00   0.0  0
 7ZR  CONST_07  C23  C22  C21  C20    0.00   0.0  0
 7ZR  CONST_08  S19  C18  C17  C20  180.00   0.0  0
 7ZR  CONST_09  C24  C23  C22  C21    0.00   0.0  0
 7ZR  CONST_10  C24  C25  C20  C21    0.00   0.0  0
 7ZR  CONST_11  C18  C17  C20  C21  180.00   0.0  0
 7ZR  CONST_12  N16  C17  C20  C21    0.00   0.0  0
 7ZR  CONST_13  C25  C24  C23  C22    0.00   0.0  0
 7ZR  CONST_14  C25  C20  C21  C22    0.00   0.0  0
 7ZR  CONST_15  C17  C20  C21  C22  180.00   0.0  0
 7ZR  CONST_16  C17  C20  C25  C24  180.00   0.0  0
 7ZR  CONST_17  C08  C07  C04  C03    0.00   0.0  0
 7ZR  CONST_18  C08  C09  C10  C03    0.00   0.0  0
 7ZR  CONST_19  C09  C10  C03  C04    0.00   0.0  0
 7ZR  CONST_20  C09  C08  C07  C04    0.00   0.0  0
 7ZR  CONST_21  C25  C20  C17  N16  180.00   0.0  0
 7ZR  CONST_22  S19  C18  C17  N16    0.00   0.0  0
 7ZR  CONST_23  C18  S19  C15  N16    0.00   0.0  0
 7ZR  CONST_24  S19  C15  N16  C17    0.00   0.0  0
 7ZR  CONST_25  C25  C20  C17  C18    0.00   0.0  0
 7ZR  CONST_26  O05  C04  C03  C10  180.00   0.0  0
 7ZR  CONST_27  S11  C08  C09  C10  180.00   0.0  0
 7ZR  CONST_28  N26  C22  C21  C20  180.00   0.0  0
 7ZR  CONST_29  N26  C22  C23  C24  180.00   0.0  0
 7ZR  CONST_30  C07  C04  C03  O02  180.00   0.0  0
 7ZR  CONST_31  C09  C10  C03  O02  180.00   0.0  0
 7ZR  CONST_32  S11  C08  C07  C04  180.00   0.0  0
 7ZR  CONST_33  C08  C07  C04  O05  180.00   0.0  0
 7ZR  CONST_34  C17  N16  C15  N14  180.00   0.0  0
 7ZR  CONST_35  C18  S19  C15  N14  180.00   0.0  0
 7ZR  CONST_36  H13  C18  S19  C15  180.00   0.0  0
 7ZR  CONST_37  H3   C24  C25  C20  180.00   0.0  0
 7ZR  CONST_38  H14  C23  C22  C21  180.00   0.0  0
 7ZR  CONST_39  H15  C25  C20  C21  180.00   0.0  0
 7ZR  CONST_40  H10  C07  C04  C03  180.00   0.0  0
 7ZR  CONST_41  H11  C09  C10  C03  180.00   0.0  0
 7ZR  CONST_42  H1   C10  C03  C04  180.00   0.0  0
 7ZR  CONST_43  H2   C21  C20  C17    0.00   0.0  0
 7ZR  CONST_44  O28  N26  C22  C21  180.00   0.0  0
 7ZR  CONST_45  O27  N26  C22  C21    0.00   0.0  0
 7ZR  CONST_46  C23  C22  N26  O28    0.00   0.0  0
 7ZR  CONST_49  O27  N26  C22  C23  180.00   0.0  0
 7ZR  CONST_50  H12  N14  C15  N16    0.00   0.0  0
 7ZR  Var_01    C08  S11  N14  C15   69.51  30.0  3
 7ZR  Var_02    C04  C03  O02  C01  179.67  30.0  2
 7ZR  Var_03    C07  C04  O05  C06    0.06  30.0  2
 7ZR  Var_04    N14  S11  C08  C07   86.44  30.0  2
 7ZR  Var_05    H4   C01  O02  C03   61.66  30.0  3
 7ZR  Var_06    H7   C06  O05  C04   60.62  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
 7ZR  plan-1  C15  0.020
 7ZR  plan-1  C20  0.020
 7ZR  plan-1  N14  0.020
 7ZR  plan-1  N16  0.020
 7ZR  plan-1  C17  0.020
 7ZR  plan-1  C18  0.020
 7ZR  plan-1  S19  0.020
 7ZR  plan-1  H13  0.020
 7ZR  plan-2  C20  0.020
 7ZR  plan-2  C21  0.020
 7ZR  plan-2  C22  0.020
 7ZR  plan-2  C24  0.020
 7ZR  plan-2  N26  0.020
 7ZR  plan-2  C17  0.020
 7ZR  plan-2  C23  0.020
 7ZR  plan-2  C25  0.020
 7ZR  plan-2  H2   0.020
 7ZR  plan-2  H3   0.020
 7ZR  plan-2  H14  0.020
 7ZR  plan-2  H15  0.020
 7ZR  plan-3  C10  0.020
 7ZR  plan-3  O02  0.020
 7ZR  plan-3  C03  0.020
 7ZR  plan-3  C04  0.020
 7ZR  plan-3  O05  0.020
 7ZR  plan-3  C07  0.020
 7ZR  plan-3  C08  0.020
 7ZR  plan-3  C09  0.020
 7ZR  plan-3  S11  0.020
 7ZR  plan-3  H1   0.020
 7ZR  plan-3  H10  0.020
 7ZR  plan-3  H11  0.020
 7ZR  plan-4  C22  0.020
 7ZR  plan-4  N26  0.020
 7ZR  plan-4  O28  0.020
 7ZR  plan-4  O27  0.020
 7ZR  plan-5  C15  0.020
 7ZR  plan-5  S11  0.020
 7ZR  plan-5  N14  0.020
 7ZR  plan-5  H12  0.020

