# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 11:22:36 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1sc(Nc2ccccc2)nc1N
#
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
 02Z  02Z  4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide  ligand  26  16  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_02Z
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
 02Z  C1    C  C     0   0.513   3.8390  -0.0052  -0.0709
 02Z  N1    N  N     0  -0.480   0.2396   0.8829   0.0399
 02Z  S1    S  S2    0   0.157   1.3766  -1.4119  -0.2567
 02Z  N2    N  NH2   0  -0.833   1.9899   2.3996   0.1369
 02Z  N3    N  NH1   0  -0.760  -1.2404  -0.9424  -0.1389
 02Z  C12   C  CR5   0  -0.480   2.3936   0.0063  -0.0941
 02Z  C13   C  CR5   0   0.585   1.5814   1.1222   0.0401
 02Z  C14   C  CR5   0   0.352  -0.0162  -0.3826  -0.0992
 02Z  C15   C  CR6   0   0.361  -2.4984  -0.3398  -0.0570
 02Z  C16   C  CR16  0  -0.349  -3.6013  -1.1980  -0.1089
 02Z  C17   C  CR16  0  -0.244  -4.8877  -0.6945  -0.0386
 02Z  C18   C  CR16  0  -0.272  -5.1033   0.6728   0.0861
 02Z  C19   C  CR16  0  -0.244  -4.0085   1.5218   0.1377
 02Z  C20   C  CR16  0  -0.311  -2.7097   1.0336   0.0679
 02Z  O21   O  O     0  -0.521   4.4832   1.0444   0.0322
 02Z  N22   N  NH2   0  -0.834   4.4596  -1.1999  -0.1786
 02Z  HN2   H  HNH2  0   0.394   1.3326   3.0778   0.4820
 02Z  HN2A  H  HNH2  0   0.402   2.9682   2.5691   0.3006
 02Z  HN3   H  HNH1  0   0.426  -1.2636  -1.9463  -0.2368
 02Z  H16   H  HCR6  0   0.272  -3.4484  -2.2668  -0.2043
 02Z  H17   H  HCR6  0   0.261  -5.7251  -1.3784  -0.0824
 02Z  H18   H  HCR6  0   0.255  -6.1091   1.0671   0.1432
 02Z  H19   H  HCR6  0   0.259  -4.1566   2.5899   0.2333
 02Z  H20   H  HCR6  0   0.290  -1.8769   1.7160   0.1108
 02Z  HN22  H  HNH2  0   0.402   3.9779  -2.0816  -0.1393
 02Z  HN2B  H  HNH2  0   0.401   5.4619  -1.2360  -0.0956

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
 02Z  C1   C12   single    1.446  0.020  1.446
 02Z  C1   O21   double    1.236  0.020  1.236
 02Z  C1   N22   single    1.351  0.020  1.351
 02Z  N1   C13   aromatic  1.363  0.020  1.363
 02Z  N1   C14   aromatic  1.299  0.020  1.299
 02Z  S1   C12   aromatic  1.753  0.020  1.753
 02Z  S1   C14   aromatic  1.739  0.020  1.739
 02Z  N2   C13   single    1.345  0.020  1.345
 02Z  N3   C14   single    1.347  0.020  1.347
 02Z  N3   C15   single    1.397  0.020  1.397
 02Z  C12  C13   aromatic  1.387  0.020  1.387
 02Z  C15  C16   aromatic  1.398  0.020  1.398
 02Z  C15  C20   aromatic  1.395  0.020  1.395
 02Z  C16  C17   aromatic  1.383  0.020  1.383
 02Z  C17  C18   aromatic  1.390  0.020  1.390
 02Z  C18  C19   aromatic  1.386  0.020  1.386
 02Z  C19  C20   aromatic  1.389  0.020  1.389
 02Z  N2   HN2   single    0.890  0.020  1.040
 02Z  N2   HN2A  single    0.890  0.020  1.040
 02Z  N3   HN3   single    0.860  0.020  1.020
 02Z  C16  H16   single    0.930  0.020  1.080
 02Z  C17  H17   single    0.930  0.020  1.080
 02Z  C18  H18   single    0.930  0.020  1.080
 02Z  C19  H19   single    0.930  0.020  1.080
 02Z  C20  H20   single    0.930  0.020  1.080
 02Z  N22  HN22  single    0.860  0.020  1.020
 02Z  N22  HN2B  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
 02Z  N22   C1   O21   121.23  3.000
 02Z  N22   C1   C12   117.72  3.000
 02Z  O21   C1   C12   121.05  3.000
 02Z  C14   N1   C13   111.42  3.000
 02Z  C14   S1   C12    88.71  3.000
 02Z  HN2A  N2   HN2   117.78  3.000
 02Z  HN2A  N2   C13   117.85  3.000
 02Z  HN2   N2   C13   117.83  3.000
 02Z  HN3   N3   C15   114.46  3.000
 02Z  HN3   N3   C14   115.94  3.000
 02Z  C15   N3   C14   129.60  3.000
 02Z  C13   C12  S1    108.68  3.000
 02Z  C13   C12  C1    126.19  3.000
 02Z  S1    C12  C1    125.11  3.000
 02Z  C12   C13  N2    126.40  3.000
 02Z  C12   C13  N1    115.80  3.000
 02Z  N2    C13  N1    117.77  3.000
 02Z  N3    C14  S1    118.64  3.000
 02Z  N3    C14  N1    125.97  3.000
 02Z  S1    C14  N1    115.38  3.000
 02Z  C20   C15  C16   119.21  3.000
 02Z  C20   C15  N3    124.48  3.000
 02Z  C16   C15  N3    116.31  3.000
 02Z  H16   C16  C17   119.65  3.000
 02Z  H16   C16  C15   119.81  3.000
 02Z  C17   C16  C15   120.54  3.000
 02Z  H17   C17  C18   120.36  3.000
 02Z  H17   C17  C16   119.18  3.000
 02Z  C18   C17  C16   120.46  3.000
 02Z  H18   C18  C19   120.60  3.000
 02Z  H18   C18  C17   120.50  3.000
 02Z  C19   C18  C17   118.90  3.000
 02Z  H19   C19  C20   118.63  3.000
 02Z  H19   C19  C18   119.96  3.000
 02Z  C20   C19  C18   121.41  3.000
 02Z  H20   C20  C19   119.87  3.000
 02Z  H20   C20  C15   120.66  3.000
 02Z  C19   C20  C15   119.47  3.000
 02Z  HN2B  N22  HN22  116.25  3.000
 02Z  HN2B  N22  C1    118.87  3.000
 02Z  HN22  N22  C1    123.54  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
 02Z  CONST_01  S1    C12  C13  N1      0.00   0.0  0
 02Z  CONST_02  C12   S1   C14  N1      0.00   0.0  0
 02Z  CONST_03  C13   N1   C14  S1      0.00   0.0  0
 02Z  CONST_04  C14   N1   C13  C12     0.00   0.0  0
 02Z  CONST_05  C14   S1   C12  C13     0.00   0.0  0
 02Z  CONST_06  C18   C17  C16  C15     0.00   0.0  0
 02Z  CONST_07  C18   C19  C20  C15     0.00   0.0  0
 02Z  CONST_08  C19   C20  C15  C16     0.00   0.0  0
 02Z  CONST_09  C19   C18  C17  C16     0.00   0.0  0
 02Z  CONST_10  C20   C15  C16  C17     0.00   0.0  0
 02Z  CONST_11  C20   C19  C18  C17     0.00   0.0  0
 02Z  CONST_12  C14   S1   C12  C1    180.00   0.0  0
 02Z  CONST_13  N1    C13  C12  C1    180.00   0.0  0
 02Z  CONST_14  N2    C13  C12  S1    180.00   0.0  0
 02Z  CONST_15  C14   N1   C13  N2    180.00   0.0  0
 02Z  CONST_16  C13   N1   C14  N3    180.00   0.0  0
 02Z  CONST_17  C12   S1   C14  N3    180.00   0.0  0
 02Z  CONST_18  C17   C16  C15  N3    180.00   0.0  0
 02Z  CONST_19  C19   C20  C15  N3    180.00   0.0  0
 02Z  CONST_20  H17   C17  C16  C15   180.00   0.0  0
 02Z  CONST_21  H19   C19  C20  C15   180.00   0.0  0
 02Z  CONST_22  H20   C20  C15  C16   180.00   0.0  0
 02Z  CONST_23  H18   C18  C17  C16   180.00   0.0  0
 02Z  CONST_24  H16   C16  C17  C18   180.00   0.0  0
 02Z  CONST_26  HN2A  N2   C13  N1    180.00   0.0  0
 02Z  CONST_27  HN22  N22  C1   C12     0.00   0.0  0
 02Z  CONST_28  HN2B  N22  C1   C12   180.00   0.0  0
 02Z  Var_01    C15   N3   C14  N1      0.61  30.0  2
 02Z  Var_02    C16   C15  N3   C14  -179.05  30.0  2
 02Z  Var_03    O21   C1   C12  S1    179.17  30.0  2

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
 02Z  plan-1  C1    0.020
 02Z  plan-1  N1    0.020
 02Z  plan-1  S1    0.020
 02Z  plan-1  N2    0.020
 02Z  plan-1  N3    0.020
 02Z  plan-1  C12   0.020
 02Z  plan-1  C13   0.020
 02Z  plan-1  C14   0.020
 02Z  plan-2  N3    0.020
 02Z  plan-2  C15   0.020
 02Z  plan-2  C16   0.020
 02Z  plan-2  C17   0.020
 02Z  plan-2  C18   0.020
 02Z  plan-2  C19   0.020
 02Z  plan-2  C20   0.020
 02Z  plan-2  H16   0.020
 02Z  plan-2  H17   0.020
 02Z  plan-2  H18   0.020
 02Z  plan-2  H19   0.020
 02Z  plan-2  H20   0.020
 02Z  plan-3  C1    0.020
 02Z  plan-3  C12   0.020
 02Z  plan-3  O21   0.020
 02Z  plan-3  N22   0.020
 02Z  plan-3  HN22  0.020
 02Z  plan-3  HN2B  0.020
 02Z  plan-4  N2    0.020
 02Z  plan-4  C13   0.020
 02Z  plan-4  HN2   0.020
 02Z  plan-4  HN2A  0.020

