# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:40:01 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: 6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1nc(Cl)nc(NC(C)C)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
 ATZ  ATZ  6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine  ligand  28  14  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ATZ
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
 ATZ  N1    N   N     0  -0.461   0.7613  -0.0049   1.4492
 ATZ  C2    C   CR6   0   0.315   1.3318  -0.0526   0.2755
 ATZ  CL2   CL  CL    0  -0.108   3.0676  -0.0546   0.2933
 ATZ  N3    N   N     0  -0.459   0.7855  -0.0955  -0.9086
 ATZ  C4    C   CR6   0   0.625  -0.5651  -0.0916  -0.8709
 ATZ  N5    N   N     0  -0.510  -1.2857  -0.0458   0.2473
 ATZ  C6    C   CR6   0   0.621  -0.5874  -0.0058   1.3798
 ATZ  N7    N   NH1   0  -0.642  -1.2202  -0.1489  -2.0290
 ATZ  C8    C   CH1   0  -0.089  -0.6075  -0.1327  -3.3487
 ATZ  C9    C   CH3   0  -0.671  -1.5501  -0.8076  -4.3337
 ATZ  C10   C   CH3   0  -0.648  -0.2546   1.2852  -3.7832
 ATZ  N11   N   NH1   0  -0.645  -1.2599   0.0356   2.5273
 ATZ  C12   C   CH2   0  -0.260  -0.6478   0.0982   3.8404
 ATZ  C13   C   CH3   0  -0.702  -1.7179   0.0767   4.9145
 ATZ  HN7   H   HNH1  0   0.395  -2.2252  -0.0853  -1.9707
 ATZ  H8    H   HCH1  0   0.248   0.3096  -0.7206  -3.2885
 ATZ  H91   H   HCH3  0   0.241  -1.0855  -0.8611  -5.3176
 ATZ  H92   H   HCH3  0   0.241  -1.7929  -1.8225  -4.0182
 ATZ  H93   H   HCH3  0   0.227  -2.4823  -0.2483  -4.4385
 ATZ  H101  H   HCH3  0   0.222  -1.1474   1.9112  -3.8261
 ATZ  H102  H   HCH3  0   0.235   0.4528   1.7439  -3.0923
 ATZ  H103  H   HCH3  0   0.229   0.2008   1.2771  -4.7744
 ATZ  H11   H   HNH1  0   0.401  -2.2650   0.0507   2.4588
 ATZ  H121  H   HCH2  0   0.237  -0.0453   1.0052   3.9289
 ATZ  H122  H   HCH2  0   0.238   0.0321  -0.7459   3.9711
 ATZ  H131  H   HCH3  0   0.248  -1.2543   0.1243   5.8985
 ATZ  H132  H   HCH3  0   0.236  -2.3924   0.9287   4.8215
 ATZ  H133  H   HCH3  0   0.236  -2.3103  -0.8378   4.8680

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
 ATZ  N1   C2    aromatic  1.306  0.020  1.306
 ATZ  N1   C6    aromatic  1.351  0.020  1.351
 ATZ  C2   CL2   single    1.736  0.020  1.736
 ATZ  C2   N3    aromatic  1.305  0.020  1.305
 ATZ  N3   C4    aromatic  1.351  0.020  1.351
 ATZ  C4   N5    aromatic  1.331  0.020  1.331
 ATZ  C4   N7    single    1.332  0.020  1.332
 ATZ  N5   C6    aromatic  1.331  0.020  1.331
 ATZ  C6   N11   single    1.331  0.020  1.331
 ATZ  N7   C8    single    1.455  0.020  1.455
 ATZ  N7   HN7   single    0.860  0.020  1.020
 ATZ  C8   C9    single    1.521  0.020  1.521
 ATZ  C8   C10   single    1.524  0.020  1.524
 ATZ  C8   H8    single    0.970  0.020  1.090
 ATZ  C9   H91   single    0.970  0.020  1.090
 ATZ  C9   H92   single    0.970  0.020  1.090
 ATZ  C9   H93   single    0.970  0.020  1.090
 ATZ  C10  H101  single    0.970  0.020  1.090
 ATZ  C10  H102  single    0.970  0.020  1.090
 ATZ  C10  H103  single    0.970  0.020  1.090
 ATZ  N11  C12   single    1.450  0.020  1.450
 ATZ  N11  H11   single    0.860  0.020  1.020
 ATZ  C12  C13   single    1.516  0.020  1.516
 ATZ  C12  H121  single    0.970  0.020  1.090
 ATZ  C12  H122  single    0.970  0.020  1.090
 ATZ  C13  H131  single    0.970  0.020  1.090
 ATZ  C13  H132  single    0.970  0.020  1.090
 ATZ  C13  H133  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
 ATZ  C6    N1   C2    112.96  3.000
 ATZ  N3    C2   CL2   115.34  3.000
 ATZ  N3    C2   N1    129.34  3.000
 ATZ  CL2   C2   N1    115.32  3.000
 ATZ  C4    N3   C2    113.15  3.000
 ATZ  N7    C4   N5    117.75  3.000
 ATZ  N7    C4   N3    117.86  3.000
 ATZ  N5    C4   N3    124.39  3.000
 ATZ  C6    N5   C4    115.58  3.000
 ATZ  N11   C6   N5    118.01  3.000
 ATZ  N11   C6   N1    117.41  3.000
 ATZ  N5    C6   N1    124.59  3.000
 ATZ  HN7   N7   C8    118.12  3.000
 ATZ  HN7   N7   C4    115.92  3.000
 ATZ  C8    N7   C4    125.52  3.000
 ATZ  H8    C8   C10   108.80  3.000
 ATZ  H8    C8   C9    108.51  3.000
 ATZ  C10   C8   C9    111.81  3.000
 ATZ  H8    C8   N7    107.34  3.000
 ATZ  C10   C8   N7    111.49  3.000
 ATZ  C9    C8   N7    108.75  3.000
 ATZ  H93   C9   H92   108.33  3.000
 ATZ  H93   C9   H91   107.61  3.000
 ATZ  H92   C9   H91   108.10  3.000
 ATZ  H93   C9   C8    111.34  3.000
 ATZ  H92   C9   C8    111.32  3.000
 ATZ  H91   C9   C8    110.01  3.000
 ATZ  H103  C10  H102  107.95  3.000
 ATZ  H103  C10  H101  108.07  3.000
 ATZ  H102  C10  H101  108.33  3.000
 ATZ  H103  C10  C8    110.41  3.000
 ATZ  H102  C10  C8    111.16  3.000
 ATZ  H101  C10  C8    110.82  3.000
 ATZ  H11   N11  C12   118.81  3.000
 ATZ  H11   N11  C6    116.48  3.000
 ATZ  C12   N11  C6    124.68  3.000
 ATZ  H122  C12  H121  106.78  3.000
 ATZ  H122  C12  C13   110.11  3.000
 ATZ  H121  C12  C13   110.09  3.000
 ATZ  H122  C12  N11   109.75  3.000
 ATZ  H121  C12  N11   110.00  3.000
 ATZ  C13   C12  N11   110.06  3.000
 ATZ  H133  C13  H132  108.39  3.000
 ATZ  H133  C13  H131  107.85  3.000
 ATZ  H132  C13  H131  107.84  3.000
 ATZ  H133  C13  C12   111.41  3.000
 ATZ  H132  C13  C12   111.40  3.000
 ATZ  H131  C13  C12   109.82  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
 ATZ  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 ATZ  CONST_02  C4    N5   C6   N1      0.00   0.0  0
 ATZ  CONST_03  N5    C6   N1   C2      0.00   0.0  0
 ATZ  CONST_04  N5    C4   N3   C2      0.00   0.0  0
 ATZ  CONST_05  C6    N1   C2   N3      0.00   0.0  0
 ATZ  CONST_06  C6    N5   C4   N3      0.00   0.0  0
 ATZ  CONST_07  N11   C6   N1   C2    180.00   0.0  0
 ATZ  CONST_08  N7    C4   N3   C2    180.00   0.0  0
 ATZ  CONST_09  C6    N1   C2   CL2   180.00   0.0  0
 ATZ  CONST_10  C4    N3   C2   CL2   180.00   0.0  0
 ATZ  CONST_11  N11   C6   N5   C4    180.00   0.0  0
 ATZ  CONST_12  N7    C4   N5   C6    180.00   0.0  0
 ATZ  CONST_13  C12   N11  C6   N1      0.00   0.0  0
 ATZ  CONST_14  C8    N7   C4   N3      0.00   0.0  0
 ATZ  CONST_15  C8    N7   C4   N5    180.00   0.0  0
 ATZ  CONST_16  C12   N11  C6   N5    180.00   0.0  0
 ATZ  CONST_17  H11   N11  C6   N1    180.00   0.0  0
 ATZ  CONST_18  HN7   N7   C4   N3    180.00   0.0  0
 ATZ  Var_01    C9    C8   N7   C4    155.30  30.0  3
 ATZ  Var_02    C13   C12  N11  C6   -177.77  30.0  3
 ATZ  Var_03    H91   C9   C8   N7   -176.58  30.0  3
 ATZ  Var_04    H101  C10  C8   N7    -60.17  30.0  3
 ATZ  Var_05    H131  C13  C12  N11  -179.97  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
 ATZ  plan-1  N1   0.020
 ATZ  plan-1  C2   0.020
 ATZ  plan-1  CL2  0.020
 ATZ  plan-1  N3   0.020
 ATZ  plan-1  C4   0.020
 ATZ  plan-1  N5   0.020
 ATZ  plan-1  C6   0.020
 ATZ  plan-1  N7   0.020
 ATZ  plan-1  N11  0.020
 ATZ  plan-2  C4   0.020
 ATZ  plan-2  N7   0.020
 ATZ  plan-2  C8   0.020
 ATZ  plan-2  HN7  0.020
 ATZ  plan-3  C6   0.020
 ATZ  plan-3  N11  0.020
 ATZ  plan-3  C12  0.020
 ATZ  plan-3  H11  0.020

