# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 11:28:02 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1scc(n1)c2ccc3NC(=O)Nc3c2
#
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
 8MZ  8MZ  5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one  ligand  24  16  .  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_8MZ
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
 8MZ  C4  C  CR16  0  -0.363   0.6110   0.6209   0.0425
 8MZ  C5  C  CR6   0   0.035  -0.2231  -0.5021   0.0004
 8MZ  C6  C  CR5   0   0.384  -1.6802  -0.3165   0.0088
 8MZ  C7  C  CR15  0  -0.612  -2.6123  -1.3039   0.0782
 8MZ  C8  C  CR5   0   0.269  -3.4803   0.9619  -0.0361
 8MZ  N2  N  NR15  0  -0.742   3.0348   1.2963   0.0707
 8MZ  C9  C  CR5   0   0.606   4.2312   0.6238   0.0438
 8MZ  N3  N  NR15  0  -0.736   3.8941  -0.7072  -0.0064
 8MZ  O   O  O     0  -0.497   5.3506   1.1024   0.0604
 8MZ  C2  C  CR56  0   0.316   2.5272  -0.8666  -0.0116
 8MZ  C1  C  CR16  0  -0.287   1.7150  -1.9839  -0.0561
 8MZ  C3  C  CR56  0   0.361   1.9747   0.4166   0.0368
 8MZ  C   C  CR16  0  -0.353   0.3413  -1.7824  -0.0503
 8MZ  N   N  N     0  -0.462  -2.1852   0.9596  -0.0519
 8MZ  S   S  S2    0   0.173  -4.1994  -0.6234   0.0586
 8MZ  H1  H  HCR6  0   0.265   0.1949   1.6184   0.0803
 8MZ  H2  H  HNH2  0   0.402  -3.7842   2.9466   0.0324
 8MZ  H3  H  HNH2  0   0.405  -5.1992   2.0324   0.1778
 8MZ  H4  H  HCR5  0   0.295  -2.4781  -2.3710   0.1473
 8MZ  H5  H  HNR5  0   0.419   2.9689   2.3008   0.1044
 8MZ  H6  H  HNR5  0   0.420   4.5778  -1.4462  -0.0341
 8MZ  H7  H  HCR6  0   0.272   2.1278  -2.9828  -0.0990
 8MZ  H8  H  HCR6  0   0.251  -0.3015  -2.6515  -0.0927
 8MZ  N1  N  NH2   0  -0.820  -4.2476   2.0696  -0.1469

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
 8MZ  N1  C8  single    1.352  0.020  1.352
 8MZ  C8  N   aromatic  1.295  0.020  1.295
 8MZ  C8  S   aromatic  1.743  0.020  1.743
 8MZ  N   C6  aromatic  1.374  0.020  1.374
 8MZ  S   C7  aromatic  1.727  0.020  1.727
 8MZ  C6  C7  aromatic  1.360  0.020  1.360
 8MZ  C6  C5  single    1.469  0.020  1.469
 8MZ  C4  C5  aromatic  1.400  0.020  1.400
 8MZ  C4  C3  aromatic  1.379  0.020  1.379
 8MZ  N2  C3  single    1.378  0.020  1.378
 8MZ  N2  C9  single    1.373  0.020  1.373
 8MZ  C5  C   aromatic  1.400  0.020  1.400
 8MZ  C3  C2  aromatic  1.398  0.020  1.398
 8MZ  C9  O   double    1.217  0.020  1.217
 8MZ  C9  N3  single    1.374  0.020  1.374
 8MZ  C   C1  aromatic  1.388  0.020  1.388
 8MZ  C2  N3  single    1.376  0.020  1.376
 8MZ  C2  C1  aromatic  1.382  0.020  1.382
 8MZ  C4  H1  single    0.930  0.020  1.080
 8MZ  N1  H2  single    0.890  0.020  1.040
 8MZ  N1  H3  single    0.890  0.020  1.040
 8MZ  C7  H4  single    0.930  0.020  1.080
 8MZ  N2  H5  single    0.860  0.020  1.020
 8MZ  N3  H6  single    0.860  0.020  1.020
 8MZ  C1  H7  single    0.930  0.020  1.080
 8MZ  C   H8  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
 8MZ  H1  C4  C3  121.15  3.000
 8MZ  H1  C4  C5  120.79  3.000
 8MZ  C3  C4  C5  118.06  3.000
 8MZ  C   C5  C6  121.04  3.000
 8MZ  C   C5  C4  119.65  3.000
 8MZ  C6  C5  C4  119.32  3.000
 8MZ  N   C6  C7  115.14  3.000
 8MZ  C7  C6  C5  126.06  3.000
 8MZ  N   C6  C5  118.80  3.000
 8MZ  H4  C7  S   120.35  3.000
 8MZ  H4  C7  C6  129.57  3.000
 8MZ  S   C7  C6  110.08  3.000
 8MZ  S   C8  N   114.30  3.000
 8MZ  S   C8  N1  121.02  3.000
 8MZ  N   C8  N1  124.61  3.000
 8MZ  H5  N2  C3  125.95  3.000
 8MZ  H5  N2  C9  123.11  3.000
 8MZ  C3  N2  C9  110.94  3.000
 8MZ  O   C9  N3  127.37  3.000
 8MZ  N3  C9  N2  105.15  3.000
 8MZ  O   C9  N2  127.48  3.000
 8MZ  H6  N3  C2  126.10  3.000
 8MZ  H6  N3  C9  123.04  3.000
 8MZ  C2  N3  C9  110.86  3.000
 8MZ  C3  C2  C1  120.73  3.000
 8MZ  C1  C2  N3  132.65  3.000
 8MZ  C3  C2  N3  106.63  3.000
 8MZ  H7  C1  C   120.79  3.000
 8MZ  H7  C1  C2  121.57  3.000
 8MZ  C   C1  C2  117.64  3.000
 8MZ  C2  C3  N2  106.43  3.000
 8MZ  C2  C3  C4  121.80  3.000
 8MZ  N2  C3  C4  131.77  3.000
 8MZ  H8  C   C1  118.11  3.000
 8MZ  H8  C   C5  119.77  3.000
 8MZ  C1  C   C5  122.12  3.000
 8MZ  C8  N   C6  111.64  3.000
 8MZ  C8  S   C7   88.84  3.000
 8MZ  H3  N1  H2  114.17  3.000
 8MZ  H3  N1  C8  118.68  3.000
 8MZ  H2  N1  C8  115.94  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
 8MZ  CONST_01  N   C6  C5  C4    0.00  0.0  0
 8MZ  CONST_02  C7  C6  C5  C4  180.00  0.0  0
 8MZ  CONST_03  C1  C   C5  C4    0.00  0.0  0
 8MZ  CONST_04  C1  C2  C3  C4    0.00  0.0  0
 8MZ  CONST_05  C8  N   C6  C5  180.00  0.0  0
 8MZ  CONST_06  S   C7  C6  C5  180.00  0.0  0
 8MZ  CONST_07  C2  C3  C4  C5    0.00  0.0  0
 8MZ  CONST_08  C2  C1  C   C5    0.00  0.0  0
 8MZ  CONST_09  S   C8  N   C6    0.00  0.0  0
 8MZ  CONST_10  C8  S   C7  C6    0.00  0.0  0
 8MZ  CONST_11  C3  C4  C5  C6  180.00  0.0  0
 8MZ  CONST_12  C1  C   C5  C6  180.00  0.0  0
 8MZ  CONST_13  N   C8  S   C7    0.00  0.0  0
 8MZ  CONST_14  C8  N   C6  C7    0.00  0.0  0
 8MZ  CONST_15  C   C5  C6  C7    0.00  0.0  0
 8MZ  CONST_16  C   C5  C4  C3    0.00  0.0  0
 8MZ  CONST_17  C   C1  C2  C3    0.00  0.0  0
 8MZ  CONST_18  N   C6  C5  C   180.00  0.0  0
 8MZ  CONST_19  S   C7  C6  N     0.00  0.0  0
 8MZ  CONST_20  N3  C2  C3  N2    0.00  0.0  0
 8MZ  CONST_21  C2  N3  C9  N2    0.00  0.0  0
 8MZ  CONST_22  C2  C3  N2  C9    0.00  0.0  0
 8MZ  CONST_23  C3  C2  N3  C9    0.00  0.0  0
 8MZ  CONST_24  C3  N2  C9  N3    0.00  0.0  0
 8MZ  CONST_25  N1  C8  N   C6  180.00  0.0  0
 8MZ  CONST_26  C7  S   C8  N1  180.00  0.0  0
 8MZ  CONST_27  C3  N2  C9  O   180.00  0.0  0
 8MZ  CONST_28  C2  N3  C9  O   180.00  0.0  0
 8MZ  CONST_29  H8  C   C5  C4  180.00  0.0  0
 8MZ  CONST_30  H4  C7  C6  C5    0.00  0.0  0
 8MZ  CONST_31  H7  C1  C   C5  180.00  0.0  0
 8MZ  CONST_32  H1  C4  C5  C6    0.00  0.0  0
 8MZ  CONST_33  H6  N3  C9  N2  180.00  0.0  0
 8MZ  CONST_34  H5  N2  C9  N3  180.00  0.0  0

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
 8MZ  plan-1  C5  0.020
 8MZ  plan-1  C6  0.020
 8MZ  plan-1  C7  0.020
 8MZ  plan-1  C8  0.020
 8MZ  plan-1  N   0.020
 8MZ  plan-1  S   0.020
 8MZ  plan-1  H4  0.020
 8MZ  plan-1  N1  0.020
 8MZ  plan-2  C4  0.020
 8MZ  plan-2  C5  0.020
 8MZ  plan-2  C6  0.020
 8MZ  plan-2  N2  0.020
 8MZ  plan-2  C9  0.020
 8MZ  plan-2  N3  0.020
 8MZ  plan-2  O   0.020
 8MZ  plan-2  C2  0.020
 8MZ  plan-2  C1  0.020
 8MZ  plan-2  C3  0.020
 8MZ  plan-2  C   0.020
 8MZ  plan-2  H1  0.020
 8MZ  plan-2  H5  0.020
 8MZ  plan-2  H6  0.020
 8MZ  plan-2  H7  0.020
 8MZ  plan-2  H8  0.020
 8MZ  plan-3  C8  0.020
 8MZ  plan-3  H2  0.020
 8MZ  plan-3  H3  0.020
 8MZ  plan-3  N1  0.020

