# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 18:01:43 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)c(Cl)c2
#
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
 GFE  GFE  1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine  ligand  31  18  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GFE
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
 GFE  C1   C   CT    0   0.210  -2.1623   0.5963   1.0114
 GFE  C2   C   C     0   0.471  -4.0469  -0.2121  -0.0825
 GFE  C3   C   C     0   0.673  -2.1021  -0.3917  -1.2190
 GFE  C4   C   CR6   0   0.233  -0.0149  -0.2421  -0.0315
 GFE  C5   C   CR16  0  -0.213   0.8083   0.8003  -0.4399
 GFE  C6   C   CR6   0   0.002   2.1867   0.6646  -0.3760
 GFE  N1   N   N     0  -0.480  -3.5310   0.1703   1.0326
 GFE  N2   N   NH2   0  -0.826  -5.3667  -0.5623  -0.1230
 GFE  N3   N   N     0  -0.565  -3.4079  -0.3780  -1.2830
 GFE  N4   N   NH2   0  -0.833  -1.4106  -0.7666  -2.3076
 GFE  N5   N   NT    0  -0.580  -1.4224  -0.1068  -0.0833
 GFE  CL1  CL  CL    0  -0.088   3.1841   1.9713  -0.8831
 GFE  C7   C   CR6   0   0.000   2.7493  -0.5181   0.0901
 GFE  CL2  CL  CL    0  -0.087   4.4570  -0.7024   0.1755
 GFE  C8   C   CR16  0  -0.224   1.9268  -1.5625   0.4870
 GFE  C9   C   CR16  0  -0.240   0.5516  -1.4270   0.4243
 GFE  C10  C   CH3   0  -0.635  -2.0879   2.1100   0.7833
 GFE  C11  C   CH3   0  -0.662  -1.5313   0.2423   2.3528
 GFE  H2   H   HCR6  0   0.300   0.3795   1.7183  -0.8177
 GFE  H5   H   HNH2  0   0.374  -5.9571  -0.1909   0.6021
 GFE  H6   H   HNH2  0   0.378  -5.7903  -0.6076  -1.0338
 GFE  H8   H   HNH2  0   0.414  -0.4352  -0.5532  -2.4259
 GFE  H9   H   HNH2  0   0.403  -1.9399  -0.9368  -3.1455
 GFE  H10  H   HCR6  0   0.296   2.3654  -2.4831   0.8456
 GFE  H11  H   HCR6  0   0.282  -0.0836  -2.2458   0.7335
 GFE  H12  H   HCH3  0   0.236  -2.6789   2.6221   1.5431
 GFE  H13  H   HCH3  0   0.222  -1.0649   2.4832   0.8532
 GFE  H14  H   HCH3  0   0.231  -2.4906   2.3774  -0.1950
 GFE  H15  H   HCH3  0   0.235  -1.5532  -0.8346   2.5235
 GFE  H16  H   HCH3  0   0.228  -0.5021   0.5897   2.4419
 GFE  H17  H   HCH3  0   0.245  -2.1106   0.7210   3.1416

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
 GFE  C8   C9   aromatic  1.383  0.020  1.383
 GFE  C8   C7   aromatic  1.387  0.020  1.387
 GFE  C9   C4   aromatic  1.390  0.020  1.390
 GFE  N4   C3   single    1.343  0.020  1.343
 GFE  C11  C1   single    1.524  0.020  1.524
 GFE  N3   C3   double    1.308  0.020  1.308
 GFE  N3   C2   single    1.370  0.020  1.370
 GFE  C3   N5   single    1.354  0.020  1.354
 GFE  N2   C2   single    1.366  0.020  1.366
 GFE  CL2  C7   single    1.720  0.020  1.720
 GFE  C2   N1   double    1.287  0.020  1.287
 GFE  C7   C6   aromatic  1.390  0.020  1.390
 GFE  C4   N5   single    1.415  0.020  1.415
 GFE  C4   C5   aromatic  1.390  0.020  1.390
 GFE  N5   C1   single    1.497  0.020  1.497
 GFE  C1   N1   single    1.434  0.020  1.434
 GFE  C1   C10  single    1.533  0.020  1.533
 GFE  C6   C5   aromatic  1.386  0.020  1.386
 GFE  C6   CL1  single    1.720  0.020  1.720
 GFE  C5   H2   single    0.930  0.020  1.080
 GFE  N2   H5   single    0.890  0.020  1.040
 GFE  N2   H6   single    0.890  0.020  1.040
 GFE  N4   H8   single    0.890  0.020  1.040
 GFE  N4   H9   single    0.890  0.020  1.040
 GFE  C8   H10  single    0.930  0.020  1.080
 GFE  C9   H11  single    0.930  0.020  1.080
 GFE  C10  H12  single    0.970  0.020  1.090
 GFE  C10  H13  single    0.970  0.020  1.090
 GFE  C10  H14  single    0.970  0.020  1.090
 GFE  C11  H15  single    0.970  0.020  1.090
 GFE  C11  H16  single    0.970  0.020  1.090
 GFE  C11  H17  single    0.970  0.020  1.090

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
 GFE  C11  C1   C10  109.90  3.000
 GFE  C10  C1   N5   109.33  3.000
 GFE  C11  C1   N5   109.27  3.000
 GFE  C10  C1   N1   110.00  3.000
 GFE  N5   C1   N1   110.07  3.000
 GFE  C11  C1   N1   108.25  3.000
 GFE  N3   C2   N2   113.18  3.000
 GFE  N2   C2   N1   119.29  3.000
 GFE  N3   C2   N1   127.47  3.000
 GFE  N5   C3   N4   118.70  3.000
 GFE  N5   C3   N3   122.70  3.000
 GFE  N4   C3   N3   118.52  3.000
 GFE  C9   C4   N5   119.92  3.000
 GFE  N5   C4   C5   120.45  3.000
 GFE  C9   C4   C5   119.63  3.000
 GFE  H2   C5   C6   119.57  3.000
 GFE  H2   C5   C4   120.31  3.000
 GFE  C6   C5   C4   120.13  3.000
 GFE  C7   C6   CL1  120.69  3.000
 GFE  CL1  C6   C5   119.24  3.000
 GFE  C7   C6   C5   120.07  3.000
 GFE  C2   N1   C1   117.27  3.000
 GFE  H6   N2   H5   114.97  3.000
 GFE  H6   N2   C2   116.45  3.000
 GFE  H5   N2   C2   116.80  3.000
 GFE  C3   N3   C2   115.10  3.000
 GFE  H9   N4   H8   116.64  3.000
 GFE  H9   N4   C3   116.85  3.000
 GFE  H8   N4   C3   122.39  3.000
 GFE  C4   N5   C3   120.66  3.000
 GFE  C4   N5   C1   120.66  3.000
 GFE  C3   N5   C1   117.66  3.000
 GFE  C8   C7   CL2  119.60  3.000
 GFE  CL2  C7   C6   120.65  3.000
 GFE  C8   C7   C6   119.76  3.000
 GFE  H10  C8   C9   120.12  3.000
 GFE  H10  C8   C7   119.70  3.000
 GFE  C9   C8   C7   120.18  3.000
 GFE  H11  C9   C8   119.79  3.000
 GFE  H11  C9   C4   119.98  3.000
 GFE  C8   C9   C4   120.23  3.000
 GFE  H14  C10  H13  108.65  3.000
 GFE  H14  C10  H12  108.04  3.000
 GFE  H13  C10  H12  107.63  3.000
 GFE  H14  C10  C1   110.95  3.000
 GFE  H13  C10  C1   111.94  3.000
 GFE  H12  C10  C1   109.50  3.000
 GFE  H17  C11  H16  107.63  3.000
 GFE  H17  C11  H15  108.05  3.000
 GFE  H16  C11  H15  108.72  3.000
 GFE  H17  C11  C1   108.36  3.000
 GFE  H16  C11  C1   112.89  3.000
 GFE  H15  C11  C1   111.03  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
 GFE  CONST_01  C7   C8   C9  C4      0.00   0.0  0
 GFE  CONST_02  C7   C6   C5  C4      0.00   0.0  0
 GFE  CONST_03  C8   C9   C4  C5      0.00   0.0  0
 GFE  CONST_04  C8   C7   C6  C5      0.00   0.0  0
 GFE  CONST_05  C9   C8   C7  C6      0.00   0.0  0
 GFE  CONST_06  C9   C4   C5  C6      0.00   0.0  0
 GFE  CONST_07  N5   C4   C5  C6    180.00   0.0  0
 GFE  CONST_08  C8   C9   C4  N5    180.00   0.0  0
 GFE  CONST_10  N3   C2   N1  C1      0.00   0.0  0
 GFE  CONST_11  N5   C3   N3  C2      0.00   0.0  0
 GFE  CONST_12  N1   C2   N3  C3      0.00   0.0  0
 GFE  CONST_13  N3   C3   N5  C4    180.00   0.0  0
 GFE  CONST_14  CL1  C6   C5  C4    180.00   0.0  0
 GFE  CONST_15  CL2  C7   C6  C5    180.00   0.0  0
 GFE  CONST_16  C8   C7   C6  CL1   180.00   0.0  0
 GFE  CONST_17  C9   C8   C7  CL2   180.00   0.0  0
 GFE  CONST_18  N4   C3   N5  C1    180.00   0.0  0
 GFE  CONST_19  N2   C2   N1  C1    180.00   0.0  0
 GFE  CONST_20  N4   C3   N3  C2    180.00   0.0  0
 GFE  CONST_22  N4   C3   N5  C4      0.00   0.0  0
 GFE  CONST_23  H10  C8   C9  C4    180.00   0.0  0
 GFE  CONST_24  H11  C9   C4  C5    180.00   0.0  0
 GFE  CONST_25  H2   C5   C4  N5      0.00   0.0  0
 GFE  CONST_29  H9   N4   C3  N3      0.00   0.0  0
 GFE  Var_01    C9   C4   N5  C1     98.30  30.0  3
 GFE  Var_02    C11  C1   N1  C2   -148.04  30.0  1
 GFE  Var_03    H15  C11  C1  N1     61.18  30.0  3
 GFE  Var_04    H12  C10  C1  N1     55.45  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
 GFE  plan-1  C4   0.020
 GFE  plan-1  C5   0.020
 GFE  plan-1  C6   0.020
 GFE  plan-1  N5   0.020
 GFE  plan-1  CL1  0.020
 GFE  plan-1  C7   0.020
 GFE  plan-1  CL2  0.020
 GFE  plan-1  C8   0.020
 GFE  plan-1  C9   0.020
 GFE  plan-1  H2   0.020
 GFE  plan-1  H10  0.020
 GFE  plan-1  H11  0.020
 GFE  plan-2  C1   0.020
 GFE  plan-2  C2   0.020
 GFE  plan-2  C3   0.020
 GFE  plan-2  C4   0.020
 GFE  plan-2  N1   0.020
 GFE  plan-2  N2   0.020
 GFE  plan-2  N3   0.020
 GFE  plan-2  N4   0.020
 GFE  plan-2  N5   0.020
 GFE  plan-2  H5   0.020
 GFE  plan-2  H6   0.020
 GFE  plan-2  H8   0.020
 GFE  plan-2  H9   0.020

