# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 03:27:24 2021
#   Inital geometry file: a 105 line input string
#   Ligand name: 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-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)N1OCCCOc2ccc(F)cc2Cl
#
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
 EA6  EA6  1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine  ligand  42  23  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EA6
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
 EA6  C4   C   C     0   0.477   1.1539   4.8050  55.7100
 EA6  C14  C   CR6   0  -0.142  -4.4017   6.6473  60.5783
 EA6  C5   C   C     0   0.672   1.6927   4.1875  57.8121
 EA6  C6   C   CH2   0  -0.163  -0.5866   3.6791  60.0567
 EA6  C11  C   CR16  0  -0.394  -3.5765   8.8193  62.0787
 EA6  C7   C   CH2   0  -0.516  -0.7420   3.9051  61.5463
 EA6  C8   C   CH2   0  -0.197  -1.3209   5.2540  61.9214
 EA6  C9   C   CR6   0   0.465  -3.2439   6.5346  61.3552
 EA6  C10  C   CR16  0  -0.373  -2.8441   7.6390  62.1019
 EA6  C12  C   CR6   0   0.504  -4.7122   8.8877  61.3022
 EA6  C13  C   CR16  0  -0.365  -5.1434   7.8137  60.5465
 EA6  N1   N   N     0  -0.485   0.0819   5.4488  56.0182
 EA6  N2   N   NH2   0  -0.823   1.4906   4.6595  54.3944
 EA6  N3   N   N     0  -0.555   2.0763   4.2584  56.5670
 EA6  C2   C   CT    0   0.210  -0.1451   5.7135  57.4135
 EA6  N4   N   NH2   0  -0.825   2.4838   3.6174  58.7260
 EA6  N5   N   NT    0  -0.229   0.4481   4.6035  58.1951
 EA6  O1   O   O2    0  -0.408   0.2748   4.7051  59.5576
 EA6  O2   O   O2    0  -0.462  -2.6020   5.3605  61.3171
 EA6  F1   F   F     0  -0.316  -5.4270  10.0242  61.2714
 EA6  H1   H   HCH2  0   0.238  -1.5526   3.7142  59.5476
 EA6  H2   H   HCH2  0   0.241  -0.1465   2.6941  59.8731
 EA6  H3   H   HCR6  0   0.289  -3.2568   9.6698  62.6659
 EA6  H4   H   HCH2  0   0.259  -1.3738   3.1068  61.9423
 EA6  H5   H   HCH2  0   0.256   0.2250   3.8050  62.0454
 EA6  H6   H   HCH2  0   0.235  -0.6727   6.0666  61.5786
 EA6  H7   H   HCH2  0   0.247  -1.4043   5.3310  63.0102
 EA6  H8   H   HCR6  0   0.301  -1.9581   7.5939  62.7201
 EA6  H9   H   HCR6  0   0.301  -6.0365   7.8837  59.9403
 EA6  H10  H   HNH2  0   0.375   0.7622   4.8499  53.7265
 EA6  H11  H   HNH2  0   0.378   2.0756   3.8740  54.1635
 EA6  H12  H   HCH3  0   0.227   0.3114   7.2751  58.8757
 EA6  H13  H   HCH3  0   0.229   1.5539   7.0676  57.6317
 EA6  H14  H   HCH3  0   0.234   0.0254   7.8551  57.2375
 EA6  H15  H   HCH3  0   0.232  -1.8991   5.9723  58.6909
 EA6  H16  H   HCH3  0   0.237  -2.0860   6.5202  57.0304
 EA6  H17  H   HCH3  0   0.228  -2.1059   4.7924  57.3862
 EA6  H18  H   HNH2  0   0.405   3.4089   3.3532  58.4330
 EA6  H19  H   HNH2  0   0.410   2.3356   3.7682  59.7086
 EA6  C3   C   CH3   0  -0.642   0.4787   7.0535  57.8208
 EA6  C1   C   CH3   0  -0.662  -1.6480   5.7435  57.6573
 EA6  CL1  CL  CL    0  -0.093  -4.9054   5.2934  59.6344

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
 EA6  N2   C4   single    1.366  0.020  1.366
 EA6  C4   N1   double    1.288  0.020  1.288
 EA6  C4   N3   single    1.373  0.020  1.373
 EA6  N1   C2   single    1.438  0.020  1.438
 EA6  N3   C5   double    1.305  0.020  1.305
 EA6  C2   C1   single    1.523  0.020  1.523
 EA6  C2   C3   single    1.533  0.020  1.533
 EA6  C2   N5   single    1.482  0.020  1.482
 EA6  C5   N5   single    1.367  0.020  1.367
 EA6  C5   N4   single    1.336  0.020  1.336
 EA6  N5   O1   single    1.377  0.020  1.377
 EA6  O1   C6   single    1.430  0.020  1.430
 EA6  C6   C7   single    1.515  0.020  1.515
 EA6  CL1  C14  single    1.726  0.020  1.726
 EA6  C14  C13  aromatic  1.383  0.020  1.383
 EA6  C14  C9   aromatic  1.399  0.020  1.399
 EA6  C13  C12  aromatic  1.382  0.020  1.382
 EA6  C9   O2   single    1.339  0.020  1.339
 EA6  C9   C10  aromatic  1.392  0.020  1.392
 EA6  O2   C8   single    1.420  0.020  1.420
 EA6  C12  F1   single    1.343  0.020  1.343
 EA6  C12  C11  aromatic  1.377  0.020  1.377
 EA6  C7   C8   single    1.515  0.020  1.515
 EA6  C11  C10  aromatic  1.389  0.020  1.389
 EA6  C6   H1   single    0.970  0.020  1.090
 EA6  C6   H2   single    0.970  0.020  1.090
 EA6  C11  H3   single    0.930  0.020  1.080
 EA6  C7   H4   single    0.970  0.020  1.090
 EA6  C7   H5   single    0.970  0.020  1.090
 EA6  C8   H6   single    0.970  0.020  1.090
 EA6  C8   H7   single    0.970  0.020  1.090
 EA6  C10  H8   single    0.930  0.020  1.080
 EA6  C13  H9   single    0.930  0.020  1.080
 EA6  N2   H10  single    0.890  0.020  1.040
 EA6  N2   H11  single    0.890  0.020  1.040
 EA6  C3   H12  single    0.970  0.020  1.090
 EA6  C3   H13  single    0.970  0.020  1.090
 EA6  C3   H14  single    0.970  0.020  1.090
 EA6  C1   H15  single    0.970  0.020  1.090
 EA6  C1   H16  single    0.970  0.020  1.090
 EA6  C1   H17  single    0.970  0.020  1.090
 EA6  N4   H18  single    0.890  0.020  1.040
 EA6  N4   H19  single    0.890  0.020  1.040

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
 EA6  N3   C4   N2   113.16  3.000
 EA6  N3   C4   N1   127.52  3.000
 EA6  N2   C4   N1   119.27  3.000
 EA6  CL1  C14  C13  119.52  3.000
 EA6  C13  C14  C9   121.65  3.000
 EA6  CL1  C14  C9   118.83  3.000
 EA6  N5   C5   N4   118.50  3.000
 EA6  N4   C5   N3   120.11  3.000
 EA6  N5   C5   N3   121.23  3.000
 EA6  H2   C6   H1   107.84  3.000
 EA6  H2   C6   O1   110.18  3.000
 EA6  H1   C6   O1   110.31  3.000
 EA6  H2   C6   C7   109.91  3.000
 EA6  H1   C6   C7   111.27  3.000
 EA6  O1   C6   C7   107.34  3.000
 EA6  H3   C11  C12  120.70  3.000
 EA6  H3   C11  C10  120.20  3.000
 EA6  C12  C11  C10  119.10  3.000
 EA6  H5   C7   H4   106.22  3.000
 EA6  H5   C7   C8   107.85  3.000
 EA6  H4   C7   C8   109.87  3.000
 EA6  H5   C7   C6   110.17  3.000
 EA6  H4   C7   C6   107.87  3.000
 EA6  C8   C7   C6   114.55  3.000
 EA6  H7   C8   H6   107.72  3.000
 EA6  H7   C8   O2   110.43  3.000
 EA6  H6   C8   O2   110.20  3.000
 EA6  H7   C8   C7   109.75  3.000
 EA6  H6   C8   C7   110.93  3.000
 EA6  O2   C8   C7   107.82  3.000
 EA6  O2   C9   C10  124.99  3.000
 EA6  C10  C9   C14  118.15  3.000
 EA6  O2   C9   C14  116.86  3.000
 EA6  H8   C10  C9   120.60  3.000
 EA6  H8   C10  C11  118.49  3.000
 EA6  C9   C10  C11  120.91  3.000
 EA6  F1   C12  C13  118.62  3.000
 EA6  F1   C12  C11  119.59  3.000
 EA6  C13  C12  C11  121.79  3.000
 EA6  H9   C13  C12  120.92  3.000
 EA6  H9   C13  C14  120.69  3.000
 EA6  C12  C13  C14  118.40  3.000
 EA6  C2   N1   C4   117.10  3.000
 EA6  H11  N2   H10  114.59  3.000
 EA6  H11  N2   C4   116.58  3.000
 EA6  H10  N2   C4   116.15  3.000
 EA6  C5   N3   C4   114.82  3.000
 EA6  N5   C2   C1   108.99  3.000
 EA6  N5   C2   C3   110.59  3.000
 EA6  C1   C2   C3   109.99  3.000
 EA6  N5   C2   N1   108.11  3.000
 EA6  C3   C2   N1   110.76  3.000
 EA6  C1   C2   N1   108.34  3.000
 EA6  H19  N4   H18  117.38  3.000
 EA6  H19  N4   C5   121.15  3.000
 EA6  H18  N4   C5   117.22  3.000
 EA6  O1   N5   C2   114.60  3.000
 EA6  O1   N5   C5   114.47  3.000
 EA6  C2   N5   C5   116.40  3.000
 EA6  N5   O1   C6   111.61  3.000
 EA6  C9   O2   C8   119.09  3.000
 EA6  H14  C3   H13  107.90  3.000
 EA6  H14  C3   H12  107.72  3.000
 EA6  H13  C3   H12  108.42  3.000
 EA6  H14  C3   C2   109.35  3.000
 EA6  H13  C3   C2   111.47  3.000
 EA6  H12  C3   C2   111.85  3.000
 EA6  H17  C1   H16  108.06  3.000
 EA6  H17  C1   H15  108.84  3.000
 EA6  H16  C1   H15  107.68  3.000
 EA6  H17  C1   C2   110.96  3.000
 EA6  H16  C1   C2   108.57  3.000
 EA6  H15  C1   C2   112.58  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
 EA6  CONST_01  C11  C12  C13  C14     0.00   0.0  0
 EA6  CONST_02  C11  C10  C9   C14     0.00   0.0  0
 EA6  CONST_03  C12  C13  C14  C9      0.00   0.0  0
 EA6  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 EA6  CONST_05  C13  C14  C9   C10     0.00   0.0  0
 EA6  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 EA6  CONST_07  N5   C5   N3   C4      0.00   0.0  0
 EA6  CONST_08  N1   C4   N3   C5      0.00   0.0  0
 EA6  CONST_09  C2   N1   C4   N3      0.00   0.0  0
 EA6  CONST_11  F1   C12  C13  C14   180.00   0.0  0
 EA6  CONST_12  O2   C9   C10  C11   180.00   0.0  0
 EA6  CONST_13  CL1  C14  C9   C10   180.00   0.0  0
 EA6  CONST_14  F1   C12  C11  C10   180.00   0.0  0
 EA6  CONST_15  CL1  C14  C13  C12   180.00   0.0  0
 EA6  CONST_16  O2   C9   C14  C13   180.00   0.0  0
 EA6  CONST_17  N4   C5   N3   C4    180.00   0.0  0
 EA6  CONST_18  N2   C4   N3   C5    180.00   0.0  0
 EA6  CONST_19  C2   N1   C4   N2    180.00   0.0  0
 EA6  CONST_20  O1   N5   C5   N3    180.00   0.0  0
 EA6  CONST_22  H8   C10  C9   C14   180.00   0.0  0
 EA6  CONST_23  H9   C13  C12  C11   180.00   0.0  0
 EA6  CONST_24  H3   C11  C10  C9    180.00   0.0  0
 EA6  CONST_28  H18  N4   C5   N3      0.00   0.0  0
 EA6  Var_01    C1   C2   N1   C4   -149.26  30.0  1
 EA6  Var_02    C2   N5   O1   C6    112.78  30.0  2
 EA6  Var_03    C10  C9   O2   C8     -9.25  30.0  2
 EA6  Var_04    H15  C1   C2   N1   -178.11  30.0  3
 EA6  Var_05    H12  C3   C2   N1    179.64  30.0  3
 EA6  Var_06    H6   C8   O2   C9    -50.10  30.0  3
 EA6  Var_07    H1   C6   O1   N5    -56.98  30.0  3
 EA6  Var_08    O2   C8   C7   C6     59.32  30.0  3
 EA6  Var_09    O1   C6   C7   C8     59.08  30.0  1

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
 EA6  plan-1  C14  0.020
 EA6  plan-1  C11  0.020
 EA6  plan-1  C9   0.020
 EA6  plan-1  C10  0.020
 EA6  plan-1  C12  0.020
 EA6  plan-1  C13  0.020
 EA6  plan-1  O2   0.020
 EA6  plan-1  F1   0.020
 EA6  plan-1  H3   0.020
 EA6  plan-1  H8   0.020
 EA6  plan-1  H9   0.020
 EA6  plan-1  CL1  0.020
 EA6  plan-2  C4   0.020
 EA6  plan-2  C5   0.020
 EA6  plan-2  N1   0.020
 EA6  plan-2  N2   0.020
 EA6  plan-2  N3   0.020
 EA6  plan-2  C2   0.020
 EA6  plan-2  N4   0.020
 EA6  plan-2  N5   0.020
 EA6  plan-2  O1   0.020
 EA6  plan-2  H10  0.020
 EA6  plan-2  H11  0.020
 EA6  plan-2  H18  0.020
 EA6  plan-2  H19  0.020

