# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 23:05:42 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc(Nc2ccccc2Cl)n1
#
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
 C0H  C0H  ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine  ligand  23  15  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C0H
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
 C0H  C1  C   CR16  0  -0.271  -3.5721  -1.6665   0.0559
 C0H  C2  C   CR16  0  -0.216  -3.5046  -0.3112  -0.2222
 C0H  C3  C   CR6   0  -0.118  -2.2920   0.3509  -0.1125
 C0H  C7  C   CR16  0   0.089   2.7463  -1.4274  -0.7921
 C0H  C8  C   CR6   0   0.571   3.4966   0.5108   0.0248
 C0H  CL  CL  CL    0  -0.112  -2.2242   2.0419  -0.4877
 C0H  C4  C   CR6   0   0.418  -1.1305  -0.3118   0.2917
 C0H  C5  C   CR16  0  -0.281  -1.2234  -1.6721   0.5861
 C0H  C   C   CR16  0  -0.250  -2.4279  -2.3427   0.4576
 C0H  N   N   NH1   0  -0.753   0.0561   0.4062   0.4422
 C0H  C6  C   CR6   0   0.598   1.3074   0.0197   0.0973
 C0H  N3  N   N     0  -0.496   2.2691   0.8915   0.3758
 C0H  N2  N   N     0  -0.467   3.7916  -0.6610  -0.5710
 C0H  N1  N   N     0  -0.471   1.4850  -1.1648  -0.4922
 C0H  H1  H   HCR6  0   0.268  -4.5155  -2.1871  -0.0370
 C0H  H2  H   HCR6  0   0.282  -4.3873   0.2313  -0.5323
 C0H  H5  H   HCR6  0   0.263   2.9363  -2.3808  -1.2755
 C0H  H3  H   HCR6  0   0.276  -0.3455  -2.2026   0.9227
 C0H  H   H   HCR6  0   0.266  -2.4740  -3.3985   0.6882
 C0H  H4  H   HNH1  0   0.404  -0.0133   1.3569   0.7743
 C0H  H7  H   HNH2  0   0.406   4.3458   2.2078   0.7612
 C0H  H6  H   HNH2  0   0.406   5.4501   1.0723   0.0667
 C0H  N4  N   NH2   0  -0.810   4.5051   1.3441   0.2729

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
 C0H  C7  N2  aromatic  1.315  0.020  1.315
 C0H  C7  N1  aromatic  1.323  0.020  1.323
 C0H  N2  C8  aromatic  1.347  0.020  1.347
 C0H  N1  C6  aromatic  1.335  0.020  1.335
 C0H  C8  N4  single    1.332  0.020  1.332
 C0H  C8  N3  aromatic  1.332  0.020  1.332
 C0H  C6  N3  aromatic  1.327  0.020  1.327
 C0H  C6  N   single    1.354  0.020  1.354
 C0H  N   C4  single    1.395  0.020  1.395
 C0H  CL  C3  single    1.733  0.020  1.733
 C0H  C4  C3  aromatic  1.397  0.020  1.397
 C0H  C4  C5  aromatic  1.395  0.020  1.395
 C0H  C3  C2  aromatic  1.386  0.020  1.386
 C0H  C5  C   aromatic  1.385  0.020  1.385
 C0H  C2  C1  aromatic  1.385  0.020  1.385
 C0H  C   C1  aromatic  1.388  0.020  1.388
 C0H  C1  H1  single    0.930  0.020  1.080
 C0H  C2  H2  single    0.930  0.020  1.080
 C0H  C7  H5  single    0.930  0.020  1.080
 C0H  C5  H3  single    0.930  0.020  1.080
 C0H  C   H   single    0.930  0.020  1.080
 C0H  N   H4  single    0.860  0.020  1.020
 C0H  N4  H7  single    0.860  0.020  1.020
 C0H  N4  H6  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
 C0H  H1  C1  C   120.62  3.000
 C0H  H1  C1  C2  119.75  3.000
 C0H  C   C1  C2  119.63  3.000
 C0H  H2  C2  C3  119.81  3.000
 C0H  H2  C2  C1  120.58  3.000
 C0H  C3  C2  C1  119.61  3.000
 C0H  C4  C3  CL  119.52  3.000
 C0H  C4  C3  C2  121.58  3.000
 C0H  CL  C3  C2  118.89  3.000
 C0H  H5  C7  N1  116.24  3.000
 C0H  H5  C7  N2  116.59  3.000
 C0H  N1  C7  N2  127.17  3.000
 C0H  N2  C8  N4  117.44  3.000
 C0H  N4  C8  N3  118.03  3.000
 C0H  N2  C8  N3  124.53  3.000
 C0H  N   C4  C5  122.40  3.000
 C0H  C5  C4  C3  117.92  3.000
 C0H  N   C4  C3  119.62  3.000
 C0H  H3  C5  C   119.89  3.000
 C0H  H3  C5  C4  119.40  3.000
 C0H  C   C5  C4  120.71  3.000
 C0H  H   C   C5  119.35  3.000
 C0H  H   C   C1  120.12  3.000
 C0H  C5  C   C1  120.52  3.000
 C0H  H4  N   C6  114.58  3.000
 C0H  H4  N   C4  117.50  3.000
 C0H  C6  N   C4  127.70  3.000
 C0H  N1  C6  N3  125.38  3.000
 C0H  N3  C6  N   115.38  3.000
 C0H  N1  C6  N   119.24  3.000
 C0H  C6  N3  C8  115.12  3.000
 C0H  C8  N2  C7  114.03  3.000
 C0H  C6  N1  C7  113.77  3.000
 C0H  H6  N4  H7  118.78  3.000
 C0H  H6  N4  C8  120.32  3.000
 C0H  H7  N4  C8  120.55  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
 C0H  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 C0H  CONST_02  C4  C5  C   C1     0.00   0.0  0
 C0H  CONST_03  C5  C4  C3  C2     0.00   0.0  0
 C0H  CONST_04  C5  C   C1  C2     0.00   0.0  0
 C0H  CONST_05  C   C5  C4  C3     0.00   0.0  0
 C0H  CONST_06  C   C1  C2  C3     0.00   0.0  0
 C0H  CONST_07  N3  C8  N2  C7     0.00   0.0  0
 C0H  CONST_08  N3  C6  N1  C7     0.00   0.0  0
 C0H  CONST_09  N1  C7  N2  C8     0.00   0.0  0
 C0H  CONST_10  N1  C6  N3  C8     0.00   0.0  0
 C0H  CONST_11  N2  C7  N1  C6     0.00   0.0  0
 C0H  CONST_12  N2  C8  N3  C6     0.00   0.0  0
 C0H  CONST_13  CL  C3  C2  C1   180.00   0.0  0
 C0H  CONST_14  N   C4  C3  C2   180.00   0.0  0
 C0H  CONST_15  N4  C8  N2  C7   180.00   0.0  0
 C0H  CONST_16  N   C6  N1  C7   180.00   0.0  0
 C0H  CONST_17  N   C6  N3  C8   180.00   0.0  0
 C0H  CONST_18  C5  C4  C3  CL   180.00   0.0  0
 C0H  CONST_19  N   C4  C5  C    180.00   0.0  0
 C0H  CONST_20  N4  C8  N3  C6   180.00   0.0  0
 C0H  CONST_21  H3  C5  C   C1   180.00   0.0  0
 C0H  CONST_22  H   C   C1  C2   180.00   0.0  0
 C0H  CONST_23  H1  C1  C2  C3   180.00   0.0  0
 C0H  CONST_24  H5  C7  N2  C8   180.00   0.0  0
 C0H  CONST_25  H2  C2  C3  C4   180.00   0.0  0
 C0H  CONST_26  H7  N4  C8  N3     0.00   0.0  0
 C0H  CONST_27  H6  N4  C8  N3   180.00   0.0  0
 C0H  Var_01    C6  N   C4  C3  -140.10  30.0  2
 C0H  Var_02    N1  C6  N   C4     1.93  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
 C0H  plan-1  C7  0.020
 C0H  plan-1  C8  0.020
 C0H  plan-1  N   0.020
 C0H  plan-1  C6  0.020
 C0H  plan-1  N3  0.020
 C0H  plan-1  N2  0.020
 C0H  plan-1  N1  0.020
 C0H  plan-1  H5  0.020
 C0H  plan-1  N4  0.020
 C0H  plan-2  C1  0.020
 C0H  plan-2  C2  0.020
 C0H  plan-2  C3  0.020
 C0H  plan-2  CL  0.020
 C0H  plan-2  C4  0.020
 C0H  plan-2  C5  0.020
 C0H  plan-2  C   0.020
 C0H  plan-2  N   0.020
 C0H  plan-2  H1  0.020
 C0H  plan-2  H2  0.020
 C0H  plan-2  H3  0.020
 C0H  plan-2  H   0.020
 C0H  plan-3  C8  0.020
 C0H  plan-3  H7  0.020
 C0H  plan-3  H6  0.020
 C0H  plan-3  N4  0.020

