# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 14:28:46 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)nc(n1)c2cc(Cl)ccc2O
#
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
 X06  X06  4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol  ligand  24  16  .  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_X06
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
 X06  N01   N   N     0  -0.499   1.1819   1.2958   0.0002
 X06  N02   N   N     0  -0.505   3.4842   0.7109  -0.0287
 X06  N03   N   N     0  -0.629   1.8193  -0.9637  -0.0600
 X06  C06   C   CR6   0  -0.051  -2.8311   0.2161  -0.0063
 X06  C07   C   CR16  0  -0.197  -3.2069  -1.1233  -0.0406
 X06  C08   C   CR16  0  -0.353  -2.2360  -2.1010  -0.0713
 X06  C09   C   CR6   0   0.363  -0.8763  -1.7693  -0.0683
 X06  C10   C   CR6   0  -0.177  -0.5045  -0.4094  -0.0346
 X06  C11   C   CR16  0  -0.231  -1.5014   0.5699  -0.0034
 X06  C12   C   CR6   0   0.539   0.9079   0.0065  -0.0309
 X06  C13   C   CR6   0   0.573   2.4908   1.5987   0.0026
 X06  C14   C   CR6   0   0.616   3.1030  -0.5602  -0.0595
 X06  CL16  CL  CL    0  -0.139  -4.0536   1.4484   0.0337
 X06  HN04  H   HNH2  0   0.406   2.0965   3.5935   0.0540
 X06  HN0A  H   HNH2  0   0.406   3.7762   3.1771   0.0336
 X06  HN05  H   HNH2  0   0.408   5.0137  -1.2532  -0.0885
 X06  HN0B  H   HNH2  0   0.411   3.7918  -2.4769  -0.1088
 X06  H07   H   HCR6  0   0.284  -4.2525  -1.4005  -0.0431
 X06  H08   H   HCR6  0   0.276  -2.5204  -3.1452  -0.0972
 X06  H11   H   HCR6  0   0.280  -1.2085   1.6105   0.0225
 X06  HO15  H   HOH1  0   0.477   0.9121  -2.3579  -0.0909
 X06  N04   N   NH2   0  -0.812   2.8132   2.8897   0.0418
 X06  N05   N   NH2   0  -0.816   4.0405  -1.5037  -0.0932
 X06  O15   O   OH1   0  -0.631   0.0030  -2.7659  -0.0967

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
 X06  N01  C12   aromatic  1.319  0.020  1.319
 X06  N01  C13   aromatic  1.343  0.020  1.343
 X06  N02  C13   aromatic  1.333  0.020  1.333
 X06  N02  C14   aromatic  1.327  0.020  1.327
 X06  N03  C12   aromatic  1.331  0.020  1.331
 X06  N03  C14   aromatic  1.346  0.020  1.346
 X06  N04  C13   single    1.331  0.020  1.331
 X06  N05  C14   single    1.330  0.020  1.330
 X06  C06  C07   aromatic  1.392  0.020  1.392
 X06  C06  C11   aromatic  1.376  0.020  1.376
 X06  C06  CL16  single    1.736  0.020  1.736
 X06  C07  C08   aromatic  1.378  0.020  1.378
 X06  C08  C09   aromatic  1.400  0.020  1.400
 X06  C09  C10   aromatic  1.410  0.020  1.410
 X06  C09  O15   single    1.329  0.020  1.329
 X06  C10  C11   aromatic  1.398  0.020  1.398
 X06  C10  C12   single    1.472  0.020  1.472
 X06  N04  HN04  single    0.860  0.020  1.020
 X06  N04  HN0A  single    0.860  0.020  1.020
 X06  N05  HN05  single    0.860  0.020  1.020
 X06  N05  HN0B  single    0.860  0.020  1.020
 X06  C07  H07   single    0.930  0.020  1.080
 X06  C08  H08   single    0.930  0.020  1.080
 X06  C11  H11   single    0.930  0.020  1.080
 X06  O15  HO15  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
 X06  C13   N01  C12   115.02  3.000
 X06  C14   N02  C13   115.11  3.000
 X06  C14   N03  C12   115.76  3.000
 X06  CL16  C06  C11   119.87  3.000
 X06  CL16  C06  C07   119.57  3.000
 X06  C11   C06  C07   120.56  3.000
 X06  H07   C07  C08   119.94  3.000
 X06  H07   C07  C06   120.51  3.000
 X06  C08   C07  C06   119.55  3.000
 X06  H08   C08  C09   118.94  3.000
 X06  H08   C08  C07   119.98  3.000
 X06  C09   C08  C07   121.08  3.000
 X06  O15   C09  C10   123.31  3.000
 X06  O15   C09  C08   117.70  3.000
 X06  C10   C09  C08   118.99  3.000
 X06  C12   C10  C11   119.10  3.000
 X06  C12   C10  C09   121.68  3.000
 X06  C11   C10  C09   119.22  3.000
 X06  H11   C11  C10   118.79  3.000
 X06  H11   C11  C06   120.61  3.000
 X06  C10   C11  C06   120.60  3.000
 X06  C10   C12  N03   116.80  3.000
 X06  C10   C12  N01   118.39  3.000
 X06  N03   C12  N01   124.81  3.000
 X06  N04   C13  N02   117.79  3.000
 X06  N04   C13  N01   117.04  3.000
 X06  N02   C13  N01   125.17  3.000
 X06  N05   C14  N03   117.36  3.000
 X06  N05   C14  N02   118.51  3.000
 X06  N03   C14  N02   124.13  3.000
 X06  HN0A  N04  HN04  118.91  3.000
 X06  HN0A  N04  C13   120.61  3.000
 X06  HN04  N04  C13   120.46  3.000
 X06  HN0B  N05  HN05  118.77  3.000
 X06  HN0B  N05  C14   120.86  3.000
 X06  HN05  N05  C14   120.37  3.000
 X06  HO15  O15  C09   107.24  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
 X06  CONST_01  C14   N03  C12  N01    0.00  0.0  0
 X06  CONST_02  C09   C10  C12  N01  180.00  0.0  0
 X06  CONST_03  C11   C10  C12  N01    0.00  0.0  0
 X06  CONST_04  C14   N02  C13  N01    0.00  0.0  0
 X06  CONST_05  C12   N01  C13  N02    0.00  0.0  0
 X06  CONST_06  C12   N03  C14  N02    0.00  0.0  0
 X06  CONST_07  C13   N01  C12  N03    0.00  0.0  0
 X06  CONST_08  C09   C10  C12  N03    0.00  0.0  0
 X06  CONST_09  C11   C10  C12  N03  180.00  0.0  0
 X06  CONST_10  C13   N02  C14  N03    0.00  0.0  0
 X06  CONST_11  C09   C08  C07  C06    0.00  0.0  0
 X06  CONST_12  C09   C10  C11  C06    0.00  0.0  0
 X06  CONST_13  C12   C10  C11  C06  180.00  0.0  0
 X06  CONST_14  C10   C11  C06  C07    0.00  0.0  0
 X06  CONST_15  C10   C09  C08  C07    0.00  0.0  0
 X06  CONST_16  C11   C06  C07  C08    0.00  0.0  0
 X06  CONST_17  C11   C10  C09  C08    0.00  0.0  0
 X06  CONST_18  C12   C10  C09  C08  180.00  0.0  0
 X06  CONST_19  C13   N01  C12  C10  180.00  0.0  0
 X06  CONST_20  C14   N03  C12  C10  180.00  0.0  0
 X06  CONST_21  C12   N01  C13  N04  180.00  0.0  0
 X06  CONST_22  C14   N02  C13  N04  180.00  0.0  0
 X06  CONST_23  C13   N02  C14  N05  180.00  0.0  0
 X06  CONST_24  C12   N03  C14  N05  180.00  0.0  0
 X06  CONST_25  O15   C09  C08  C07  180.00  0.0  0
 X06  CONST_26  CL16  C06  C07  C08  180.00  0.0  0
 X06  CONST_27  CL16  C06  C11  C10  180.00  0.0  0
 X06  CONST_28  O15   C09  C10  C11  180.00  0.0  0
 X06  CONST_29  O15   C09  C10  C12    0.00  0.0  0
 X06  CONST_30  H08   C08  C07  C06  180.00  0.0  0
 X06  CONST_31  H11   C11  C06  C07  180.00  0.0  0
 X06  CONST_32  H07   C07  C08  C09  180.00  0.0  0
 X06  CONST_33  HN04  N04  C13  N01    0.00  0.0  0
 X06  CONST_34  HN0A  N04  C13  N01  180.00  0.0  0
 X06  CONST_35  HN05  N05  C14  N02    0.00  0.0  0
 X06  CONST_36  HN0B  N05  C14  N02  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
 X06  plan-1  N01   0.020
 X06  plan-1  N02   0.020
 X06  plan-1  N03   0.020
 X06  plan-1  C10   0.020
 X06  plan-1  C12   0.020
 X06  plan-1  C13   0.020
 X06  plan-1  C14   0.020
 X06  plan-1  N04   0.020
 X06  plan-1  N05   0.020
 X06  plan-2  C06   0.020
 X06  plan-2  C07   0.020
 X06  plan-2  C08   0.020
 X06  plan-2  C09   0.020
 X06  plan-2  C10   0.020
 X06  plan-2  C11   0.020
 X06  plan-2  C12   0.020
 X06  plan-2  CL16  0.020
 X06  plan-2  H07   0.020
 X06  plan-2  H08   0.020
 X06  plan-2  H11   0.020
 X06  plan-2  O15   0.020
 X06  plan-3  C13   0.020
 X06  plan-3  HN04  0.020
 X06  plan-3  HN0A  0.020
 X06  plan-3  N04   0.020
 X06  plan-4  C14   0.020
 X06  plan-4  HN05  0.020
 X06  plan-4  HN0B  0.020
 X06  plan-4  N05   0.020

