# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 16:12:32 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O
#
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
 X0A  X0A  2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol  ligand  34  22  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X0A
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
 X0A  N01   N   N     0  -0.625  -0.4612   2.1297   0.1688
 X0A  N02   N   N     0  -0.513   1.8077   1.4707   0.1756
 X0A  N03   N   N     0  -0.508   0.0872  -0.1444  -0.0083
 X0A  C06   C   CR6   0  -0.051  -3.9355  -1.1650  -0.1790
 X0A  C07   C   CR16  0  -0.197  -4.9205  -0.1827  -0.1304
 X0A  C08   C   CR16  0  -0.353  -4.5555   1.1419  -0.0234
 X0A  C09   C   CR6   0   0.364  -3.2087   1.5173   0.0386
 X0A  C10   C   CR6   0  -0.177  -2.2175   0.5156  -0.0106
 X0A  C11   C   CR16  0  -0.231  -2.6043  -0.8235  -0.1207
 X0A  C12   C   CR6   0   0.538  -0.7845   0.8422   0.0525
 X0A  C13   C   CR6   0   0.639   0.8522   2.3992   0.2280
 X0A  C14   C   CR6   0   0.624   1.3756   0.2266   0.0558
 X0A  C15   C   CR6   0   0.359   3.6419  -0.8443   0.0076
 X0A  C16   C   CR16  0  -0.308   4.4758   0.2556   0.2173
 X0A  C17   C   CR16  0  -0.245   5.8540   0.0802   0.2246
 X0A  C18   C   CR16  0  -0.274   6.4257  -1.1676   0.0286
 X0A  C19   C   CR16  0  -0.245   5.5939  -2.2612  -0.1780
 X0A  C20   C   CR16  0  -0.350   4.2197  -2.1034  -0.1891
 X0A  CL22  CL  CL    0  -0.137  -4.3943  -2.8334  -0.3140
 X0A  HN04  H   HNH2  0   0.414   0.5352   4.4032   0.3956
 X0A  HN0A  H   HNH2  0   0.413   2.1942   3.9132   0.3987
 X0A  HN05  H   HNH1  0   0.414   1.7913  -1.6951  -0.1254
 X0A  H07   H   HCR6  0   0.285  -5.9676  -0.4504  -0.1765
 X0A  H08   H   HCR6  0   0.277  -5.3164   1.9105   0.0137
 X0A  H11   H   HCR6  0   0.283  -1.8387  -1.5857  -0.1580
 X0A  H16   H   HCR6  0   0.287   4.0594   1.2371   0.3722
 X0A  H17   H   HCR6  0   0.257   6.4861   0.9435   0.3891
 X0A  H18   H   HCR6  0   0.255   7.5007  -1.2879   0.0367
 X0A  H19   H   HCR6  0   0.259   6.0139  -3.2463  -0.3346
 X0A  H20   H   HCR6  0   0.270   3.5834  -2.9654  -0.3537
 X0A  HO21  H   HOH1  0   0.478  -1.9444   2.9088   0.1765
 X0A  N04   N   NH2   0  -0.812   1.2203   3.6695   0.3462
 X0A  N05   N   NH1   0  -0.763   2.2472  -0.8010  -0.0151
 X0A  O21   O   OH1   0  -0.629  -2.9339   2.8141   0.1409

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
 X0A  N01  C12   aromatic  1.333  0.020  1.333
 X0A  N01  C13   aromatic  1.342  0.020  1.342
 X0A  C13  N02   aromatic  1.333  0.020  1.333
 X0A  N02  C14   aromatic  1.322  0.020  1.322
 X0A  C12  N03   aromatic  1.318  0.020  1.318
 X0A  N03  C14   aromatic  1.342  0.020  1.342
 X0A  N04  C13   single    1.328  0.020  1.328
 X0A  N04  HN04  single    0.860  0.020  1.020
 X0A  N04  HN0A  single    0.860  0.020  1.020
 X0A  C14  N05   single    1.349  0.020  1.349
 X0A  N05  C15   single    1.395  0.020  1.395
 X0A  N05  HN05  single    0.860  0.020  1.020
 X0A  C07  C06   aromatic  1.392  0.020  1.392
 X0A  C06  CL22  single    1.736  0.020  1.736
 X0A  C06  C11   aromatic  1.376  0.020  1.376
 X0A  C08  C07   aromatic  1.378  0.020  1.378
 X0A  C07  H07   single    0.930  0.020  1.080
 X0A  C08  C09   aromatic  1.399  0.020  1.399
 X0A  C08  H08   single    0.930  0.020  1.080
 X0A  O21  C09   single    1.330  0.020  1.330
 X0A  C09  C10   aromatic  1.410  0.020  1.410
 X0A  C10  C11   aromatic  1.398  0.020  1.398
 X0A  C10  C12   single    1.471  0.020  1.471
 X0A  C11  H11   single    0.930  0.020  1.080
 X0A  C16  C15   aromatic  1.396  0.020  1.396
 X0A  C15  C20   aromatic  1.399  0.020  1.399
 X0A  C16  C17   aromatic  1.389  0.020  1.389
 X0A  C16  H16   single    0.930  0.020  1.080
 X0A  C17  C18   aromatic  1.387  0.020  1.387
 X0A  C17  H17   single    0.930  0.020  1.080
 X0A  C18  C19   aromatic  1.389  0.020  1.389
 X0A  C18  H18   single    0.930  0.020  1.080
 X0A  C20  C19   aromatic  1.383  0.020  1.383
 X0A  C19  H19   single    0.930  0.020  1.080
 X0A  C20  H20   single    0.930  0.020  1.080
 X0A  O21  HO21  single    0.850  0.020  0.980

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
 X0A  C13   N01  C12   115.80  3.000
 X0A  C14   N02  C13   115.12  3.000
 X0A  C14   N03  C12   115.20  3.000
 X0A  CL22  C06  C11   119.86  3.000
 X0A  C11   C06  C07   120.54  3.000
 X0A  CL22  C06  C07   119.60  3.000
 X0A  H07   C07  C08   119.84  3.000
 X0A  H07   C07  C06   120.59  3.000
 X0A  C08   C07  C06   119.58  3.000
 X0A  H08   C08  C09   118.99  3.000
 X0A  H08   C08  C07   119.94  3.000
 X0A  C09   C08  C07   121.08  3.000
 X0A  O21   C09  C10   123.39  3.000
 X0A  C10   C09  C08   118.97  3.000
 X0A  O21   C09  C08   117.65  3.000
 X0A  C12   C10  C11   119.04  3.000
 X0A  C12   C10  C09   121.70  3.000
 X0A  C11   C10  C09   119.25  3.000
 X0A  H11   C11  C10   118.83  3.000
 X0A  H11   C11  C06   120.58  3.000
 X0A  C10   C11  C06   120.59  3.000
 X0A  C10   C12  N03   118.43  3.000
 X0A  C10   C12  N01   117.04  3.000
 X0A  N03   C12  N01   124.53  3.000
 X0A  N04   C13  N02   118.10  3.000
 X0A  N04   C13  N01   117.86  3.000
 X0A  N02   C13  N01   124.04  3.000
 X0A  N05   C14  N03   114.02  3.000
 X0A  N05   C14  N02   120.67  3.000
 X0A  N03   C14  N02   125.31  3.000
 X0A  C20   C15  C16   118.90  3.000
 X0A  C20   C15  N05   115.99  3.000
 X0A  C16   C15  N05   125.10  3.000
 X0A  H16   C16  C17   119.84  3.000
 X0A  H16   C16  C15   120.56  3.000
 X0A  C17   C16  C15   119.60  3.000
 X0A  H17   C17  C18   119.89  3.000
 X0A  H17   C17  C16   118.65  3.000
 X0A  C18   C17  C16   121.46  3.000
 X0A  H18   C18  C19   120.56  3.000
 X0A  H18   C18  C17   120.59  3.000
 X0A  C19   C18  C17   118.85  3.000
 X0A  H19   C19  C20   119.22  3.000
 X0A  H19   C19  C18   120.37  3.000
 X0A  C20   C19  C18   120.40  3.000
 X0A  H20   C20  C19   119.58  3.000
 X0A  H20   C20  C15   119.64  3.000
 X0A  C19   C20  C15   120.78  3.000
 X0A  HN0A  N04  HN04  118.73  3.000
 X0A  HN0A  N04  C13   120.34  3.000
 X0A  HN04  N04  C13   120.92  3.000
 X0A  HN05  N05  C15   115.19  3.000
 X0A  HN05  N05  C14   112.85  3.000
 X0A  C15   N05  C14   131.94  3.000
 X0A  HO21  O21  C09   107.53  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
 X0A  CONST_01  C14   N03  C12  N01    0.00   0.0  0
 X0A  CONST_02  C09   C10  C12  N01    0.00   0.0  0
 X0A  CONST_03  C11   C10  C12  N01  180.00   0.0  0
 X0A  CONST_04  C14   N02  C13  N01    0.00   0.0  0
 X0A  CONST_05  C12   N01  C13  N02    0.00   0.0  0
 X0A  CONST_06  C12   N03  C14  N02    0.00   0.0  0
 X0A  CONST_07  C13   N01  C12  N03    0.00   0.0  0
 X0A  CONST_08  C09   C10  C12  N03  180.00   0.0  0
 X0A  CONST_09  C11   C10  C12  N03    0.00   0.0  0
 X0A  CONST_10  C13   N02  C14  N03    0.00   0.0  0
 X0A  CONST_11  C09   C08  C07  C06    0.00   0.0  0
 X0A  CONST_12  C09   C10  C11  C06    0.00   0.0  0
 X0A  CONST_13  C12   C10  C11  C06  180.00   0.0  0
 X0A  CONST_14  C10   C11  C06  C07    0.00   0.0  0
 X0A  CONST_15  C10   C09  C08  C07    0.00   0.0  0
 X0A  CONST_16  C11   C06  C07  C08    0.00   0.0  0
 X0A  CONST_17  C11   C10  C09  C08    0.00   0.0  0
 X0A  CONST_18  C12   C10  C09  C08  180.00   0.0  0
 X0A  CONST_19  C13   N01  C12  C10  180.00   0.0  0
 X0A  CONST_20  C14   N03  C12  C10  180.00   0.0  0
 X0A  CONST_21  C18   C17  C16  C15    0.00   0.0  0
 X0A  CONST_22  C18   C19  C20  C15    0.00   0.0  0
 X0A  CONST_23  C19   C20  C15  C16    0.00   0.0  0
 X0A  CONST_24  C19   C18  C17  C16    0.00   0.0  0
 X0A  CONST_25  C20   C15  C16  C17    0.00   0.0  0
 X0A  CONST_26  C20   C19  C18  C17    0.00   0.0  0
 X0A  CONST_27  C12   N01  C13  N04  180.00   0.0  0
 X0A  CONST_28  C14   N02  C13  N04  180.00   0.0  0
 X0A  CONST_29  C13   N02  C14  N05  180.00   0.0  0
 X0A  CONST_30  C12   N03  C14  N05  180.00   0.0  0
 X0A  CONST_31  C17   C16  C15  N05  180.00   0.0  0
 X0A  CONST_32  C19   C20  C15  N05  180.00   0.0  0
 X0A  CONST_33  O21   C09  C08  C07  180.00   0.0  0
 X0A  CONST_34  CL22  C06  C07  C08  180.00   0.0  0
 X0A  CONST_35  CL22  C06  C11  C10  180.00   0.0  0
 X0A  CONST_36  O21   C09  C10  C11  180.00   0.0  0
 X0A  CONST_37  O21   C09  C10  C12    0.00   0.0  0
 X0A  CONST_38  H08   C08  C07  C06  180.00   0.0  0
 X0A  CONST_39  H11   C11  C06  C07  180.00   0.0  0
 X0A  CONST_40  H07   C07  C08  C09  180.00   0.0  0
 X0A  CONST_41  H17   C17  C16  C15  180.00   0.0  0
 X0A  CONST_42  H19   C19  C20  C15  180.00   0.0  0
 X0A  CONST_43  H20   C20  C15  C16  180.00   0.0  0
 X0A  CONST_44  H18   C18  C17  C16  180.00   0.0  0
 X0A  CONST_45  H16   C16  C17  C18  180.00   0.0  0
 X0A  CONST_46  HN04  N04  C13  N01    0.00   0.0  0
 X0A  CONST_47  HN0A  N04  C13  N01  180.00   0.0  0
 X0A  Var_01    C15   N05  C14  N02   -0.29  30.0  2
 X0A  Var_02    C16   C15  N05  C14    5.02  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
 X0A  plan-1  N01   0.020
 X0A  plan-1  N02   0.020
 X0A  plan-1  N03   0.020
 X0A  plan-1  C10   0.020
 X0A  plan-1  C12   0.020
 X0A  plan-1  C13   0.020
 X0A  plan-1  C14   0.020
 X0A  plan-1  N04   0.020
 X0A  plan-1  N05   0.020
 X0A  plan-2  C06   0.020
 X0A  plan-2  C07   0.020
 X0A  plan-2  C08   0.020
 X0A  plan-2  C09   0.020
 X0A  plan-2  C10   0.020
 X0A  plan-2  C11   0.020
 X0A  plan-2  C12   0.020
 X0A  plan-2  CL22  0.020
 X0A  plan-2  H07   0.020
 X0A  plan-2  H08   0.020
 X0A  plan-2  H11   0.020
 X0A  plan-2  O21   0.020
 X0A  plan-3  C15   0.020
 X0A  plan-3  C16   0.020
 X0A  plan-3  C17   0.020
 X0A  plan-3  C18   0.020
 X0A  plan-3  C19   0.020
 X0A  plan-3  C20   0.020
 X0A  plan-3  H16   0.020
 X0A  plan-3  H17   0.020
 X0A  plan-3  H18   0.020
 X0A  plan-3  H19   0.020
 X0A  plan-3  H20   0.020
 X0A  plan-3  N05   0.020
 X0A  plan-4  C13   0.020
 X0A  plan-4  HN04  0.020
 X0A  plan-4  HN0A  0.020
 X0A  plan-4  N04   0.020

