# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 06:40:48 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: N-(3-chloro-4-methoxyphenyl)-N'-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl
#
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
 7X3  7X3  N-(3-chloro-4-methoxyphenyl)-N'-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine  ligand  49  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7X3
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
 7X3  C1    C   CH3   0  -0.445   4.4099   7.4309  10.1598
 7X3  O2    O   O2    0  -0.498   5.6838   7.9035  10.5763
 7X3  C3    C   CR6   0   0.397   6.6140   6.9995  10.9178
 7X3  C4    C   CR16  0  -0.352   6.4344   5.6210  10.9014
 7X3  C5    C   CR16  0  -0.293   7.4628   4.7708  11.2661
 7X3  C6    C   CR6   0   0.225   8.6985   5.2590  11.6731
 7X3  N7    N   NH1   0  -0.755   9.6554   4.3267  12.0830
 7X3  C8    C   CR6   0   0.596  10.9957   4.4416  12.1478
 7X3  N9    N   N     0  -0.486  11.6481   3.3526  12.5913
 7X3  C10   C   CR16  0   0.063  12.9574   3.5036  12.6644
 7X3  N11   N   N     0  -0.488  13.6511   4.5811  12.3447
 7X3  C12   C   CR6   0   0.656  12.9014   5.6039  11.9008
 7X3  N13   N   NH1   0  -0.684  13.5812   6.7178  11.5633
 7X3  C14   C   CR6   0   0.354  13.0855   7.9337  11.0710
 7X3  C15   C   CR16  0  -0.422  12.0283   7.9978  10.1674
 7X3  C16   C   CR6   0   0.306  11.6289   9.2420   9.6836
 7X3  O17   O   O2    0  -0.490  10.6325   9.4195   8.7995
 7X3  C18   C   CH3   0  -0.429   9.9813   8.2799   8.2718
 7X3  C19   C   CR6   0   0.136  12.2874  10.4072  10.0863
 7X3  O20   O   O2    0  -0.478  11.9058  11.6177   9.5949
 7X3  C21   C   CH3   0  -0.398  10.8993  12.2591  10.3685
 7X3  C22   C   CR6   0   0.288  13.3556  10.3214  10.9832
 7X3  O23   O   O2    0  -0.421  13.9302  11.4871  11.3162
 7X3  C24   C   CH3   0  -0.420  15.0239  11.4600  12.2205
 7X3  C25   C   CR16  0  -0.429  13.7602   9.0834  11.4744
 7X3  N26   N   N     0  -0.522  11.5792   5.5777  11.7879
 7X3  C27   C   CR16  0  -0.144   8.8894   6.6432  11.6924
 7X3  C28   C   CR6   0  -0.173   7.8546   7.4796  11.3095
 7X3  CL1   CL  CL    0  -0.107   8.1144   9.1934  11.3356
 7X3  H1C1  H   HCH3  0   0.237   3.9183   6.8558  10.9481
 7X3  H1C2  H   HCH3  0   0.247   3.8175   8.3152   9.9376
 7X3  H1C3  H   HCH3  0   0.270   4.4832   6.8138   9.2611
 7X3  H4    H   HCR6  0   0.274   5.4884   5.1939  10.5963
 7X3  H5    H   HCR6  0   0.282   7.2987   3.6993  11.2509
 7X3  H7    H   HNH1  0   0.434   9.2944   3.4080  12.3139
 7X3  H27   H   HCR6  0   0.320   9.8318   7.0690  11.9974
 7X3  H10   H   HCR6  0   0.224  13.5255   2.6483  13.0185
 7X3  H13   H   HNH1  0   0.441  14.5581   6.7184  11.8310
 7X3  H15   H   HCR6  0   0.293  11.5384   7.0935   9.8437
 7X3  H25   H   HCR6  0   0.307  14.5847   8.9880  12.1682
 7X3  H181  H   HCH3  0   0.250   9.2156   8.6510   7.5938
 7X3  H182  H   HCH3  0   0.272  10.6715   7.6377   7.7188
 7X3  H183  H   HCH3  0   0.251   9.5002   7.6849   9.0510
 7X3  H211  H   HCH3  0   0.194  11.2439  12.4575  11.3870
 7X3  H212  H   HCH3  0   0.263  10.6715  13.2067   9.8817
 7X3  H213  H   HCH3  0   0.241   9.9865  11.6589  10.4143
 7X3  H241  H   HCH3  0   0.146  15.8561  10.8677  11.8316
 7X3  H242  H   HCH3  0   0.227  15.3448  12.4931  12.3384
 7X3  H243  H   HCH3  0   0.242  14.7300  11.0619  13.1951

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
 7X3  C1   O2    single    1.421  0.020  1.421
 7X3  O2   C3    single    1.341  0.020  1.341
 7X3  C3   C4    aromatic  1.390  0.020  1.390
 7X3  C3   C28   aromatic  1.387  0.020  1.387
 7X3  C4   C5    aromatic  1.383  0.020  1.383
 7X3  C5   C6    aromatic  1.390  0.020  1.390
 7X3  C6   N7    single    1.397  0.020  1.397
 7X3  C6   C27   aromatic  1.397  0.020  1.397
 7X3  N7   C8    single    1.347  0.020  1.347
 7X3  C8   N9    aromatic  1.345  0.020  1.345
 7X3  C8   N26   aromatic  1.327  0.020  1.327
 7X3  N9   C10   aromatic  1.320  0.020  1.320
 7X3  C10  N11   aromatic  1.321  0.020  1.321
 7X3  N11  C12   aromatic  1.344  0.020  1.344
 7X3  C12  N13   single    1.348  0.020  1.348
 7X3  C12  N26   aromatic  1.327  0.020  1.327
 7X3  N13  C14   single    1.402  0.020  1.402
 7X3  C14  C15   aromatic  1.392  0.020  1.392
 7X3  C14  C25   aromatic  1.393  0.020  1.393
 7X3  C15  C16   aromatic  1.393  0.020  1.393
 7X3  C16  O17   single    1.344  0.020  1.344
 7X3  C16  C19   aromatic  1.398  0.020  1.398
 7X3  O17  C18   single    1.415  0.020  1.415
 7X3  C19  O20   single    1.361  0.020  1.361
 7X3  C19  C22   aromatic  1.397  0.020  1.397
 7X3  O20  C21   single    1.422  0.020  1.422
 7X3  C22  O23   single    1.342  0.020  1.342
 7X3  C22  C25   aromatic  1.392  0.020  1.392
 7X3  O23  C24   single    1.419  0.020  1.419
 7X3  C27  C28   aromatic  1.385  0.020  1.385
 7X3  C28  CL1   single    1.734  0.020  1.734
 7X3  C1   H1C1  single    0.970  0.020  1.090
 7X3  C1   H1C2  single    0.970  0.020  1.090
 7X3  C1   H1C3  single    0.970  0.020  1.090
 7X3  C4   H4    single    0.930  0.020  1.080
 7X3  C5   H5    single    0.930  0.020  1.080
 7X3  N7   H7    single    0.860  0.020  1.020
 7X3  C27  H27   single    0.930  0.020  1.080
 7X3  C10  H10   single    0.930  0.020  1.080
 7X3  N13  H13   single    0.860  0.020  1.020
 7X3  C15  H15   single    0.930  0.020  1.080
 7X3  C25  H25   single    0.930  0.020  1.080
 7X3  C18  H181  single    0.970  0.020  1.090
 7X3  C18  H182  single    0.970  0.020  1.090
 7X3  C18  H183  single    0.970  0.020  1.090
 7X3  C21  H211  single    0.970  0.020  1.090
 7X3  C21  H212  single    0.970  0.020  1.090
 7X3  C21  H213  single    0.970  0.020  1.090
 7X3  C24  H241  single    0.970  0.020  1.090
 7X3  C24  H242  single    0.970  0.020  1.090
 7X3  C24  H243  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
 7X3  H1C3  C1   H1C2  109.14  3.000
 7X3  H1C3  C1   H1C1  109.05  3.000
 7X3  H1C2  C1   H1C1  109.29  3.000
 7X3  H1C3  C1   O2    111.64  3.000
 7X3  H1C2  C1   O2    106.13  3.000
 7X3  H1C1  C1   O2    111.52  3.000
 7X3  C3    O2   C1    118.17  3.000
 7X3  C28   C3   C4    117.53  3.000
 7X3  C28   C3   O2    117.32  3.000
 7X3  C4    C3   O2    125.14  3.000
 7X3  H4    C4   C5    118.81  3.000
 7X3  H4    C4   C3    120.51  3.000
 7X3  C5    C4   C3    120.68  3.000
 7X3  H5    C5   C6    119.07  3.000
 7X3  H5    C5   C4    119.43  3.000
 7X3  C6    C5   C4    121.50  3.000
 7X3  C27   C6   N7    124.28  3.000
 7X3  C27   C6   C5    118.26  3.000
 7X3  N7    C6   C5    117.41  3.000
 7X3  H7    N7   C8    114.88  3.000
 7X3  H7    N7   C6    115.32  3.000
 7X3  C8    N7   C6    129.69  3.000
 7X3  N26   C8   N9    124.72  3.000
 7X3  N26   C8   N7    119.84  3.000
 7X3  N9    C8   N7    115.44  3.000
 7X3  C10   N9   C8    114.01  3.000
 7X3  H10   C10  N11   116.52  3.000
 7X3  H10   C10  N9    116.54  3.000
 7X3  N11   C10  N9    126.93  3.000
 7X3  C12   N11  C10   114.08  3.000
 7X3  N26   C12  N13   119.83  3.000
 7X3  N26   C12  N11   124.68  3.000
 7X3  N13   C12  N11   115.49  3.000
 7X3  H13   N13  C14   115.67  3.000
 7X3  H13   N13  C12   114.88  3.000
 7X3  C14   N13  C12   128.77  3.000
 7X3  C25   C14  C15   121.18  3.000
 7X3  C25   C14  N13   116.29  3.000
 7X3  C15   C14  N13   122.43  3.000
 7X3  H15   C15  C16   120.96  3.000
 7X3  H15   C15  C14   120.08  3.000
 7X3  C16   C15  C14   118.95  3.000
 7X3  C19   C16  O17   115.39  3.000
 7X3  C19   C16  C15   120.62  3.000
 7X3  O17   C16  C15   123.98  3.000
 7X3  C18   O17  C16   118.71  3.000
 7X3  H183  C18  H182  108.60  3.000
 7X3  H183  C18  H181  108.69  3.000
 7X3  H182  C18  H181  109.24  3.000
 7X3  H183  C18  O17   112.06  3.000
 7X3  H182  C18  O17   111.80  3.000
 7X3  H181  C18  O17   106.36  3.000
 7X3  C22   C19  O20   120.04  3.000
 7X3  C22   C19  C16   119.60  3.000
 7X3  O20   C19  C16   120.35  3.000
 7X3  C21   O20  C19   113.78  3.000
 7X3  H213  C21  H212  108.76  3.000
 7X3  H213  C21  H211  108.89  3.000
 7X3  H212  C21  H211  108.93  3.000
 7X3  H213  C21  O20   111.46  3.000
 7X3  H212  C21  O20   107.29  3.000
 7X3  H211  C21  O20   111.44  3.000
 7X3  C25   C22  O23   124.10  3.000
 7X3  C25   C22  C19   120.22  3.000
 7X3  O23   C22  C19   115.68  3.000
 7X3  C24   O23  C22   118.14  3.000
 7X3  H243  C24  H242  109.18  3.000
 7X3  H243  C24  H241  108.94  3.000
 7X3  H242  C24  H241  109.18  3.000
 7X3  H243  C24  O23   111.59  3.000
 7X3  H242  C24  O23   106.15  3.000
 7X3  H241  C24  O23   111.73  3.000
 7X3  H25   C25  C22   121.76  3.000
 7X3  H25   C25  C14   118.82  3.000
 7X3  C22   C25  C14   119.42  3.000
 7X3  C12   N26  C8    115.58  3.000
 7X3  H27   C27  C28   119.54  3.000
 7X3  H27   C27  C6    120.96  3.000
 7X3  C28   C27  C6    119.50  3.000
 7X3  CL1   C28  C27   118.75  3.000
 7X3  CL1   C28  C3    118.72  3.000
 7X3  C27   C28  C3    122.52  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
 7X3  CONST_01  C6    C5   C4   C3     0.00   0.0  0
 7X3  CONST_02  C6    C27  C28  C3     0.00   0.0  0
 7X3  CONST_03  C27   C28  C3   C4     0.00   0.0  0
 7X3  CONST_04  C27   C6   C5   C4     0.00   0.0  0
 7X3  CONST_05  C28   C3   C4   C5     0.00   0.0  0
 7X3  CONST_06  C28   C27  C6   C5     0.00   0.0  0
 7X3  CONST_07  N11   C10  N9   C8     0.00   0.0  0
 7X3  CONST_08  N11   C12  N26  C8     0.00   0.0  0
 7X3  CONST_09  C12   N26  C8   N9     0.00   0.0  0
 7X3  CONST_10  C12   N11  C10  N9     0.00   0.0  0
 7X3  CONST_11  N26   C8   N9   C10    0.00   0.0  0
 7X3  CONST_12  N26   C12  N11  C10    0.00   0.0  0
 7X3  CONST_13  C19   C16  C15  C14    0.00   0.0  0
 7X3  CONST_14  C19   C22  C25  C14    0.00   0.0  0
 7X3  CONST_15  C22   C25  C14  C15    0.00   0.0  0
 7X3  CONST_16  C22   C19  C16  C15    0.00   0.0  0
 7X3  CONST_17  C25   C14  C15  C16    0.00   0.0  0
 7X3  CONST_18  C25   C22  C19  C16    0.00   0.0  0
 7X3  CONST_19  C5    C4   C3   O2   180.00   0.0  0
 7X3  CONST_20  C27   C28  C3   O2   180.00   0.0  0
 7X3  CONST_21  CL1   C28  C3   C4   180.00   0.0  0
 7X3  CONST_22  N7    C6   C5   C4   180.00   0.0  0
 7X3  CONST_23  CL1   C28  C27  C6   180.00   0.0  0
 7X3  CONST_24  C28   C27  C6   N7   180.00   0.0  0
 7X3  CONST_25  C10   N9   C8   N7   180.00   0.0  0
 7X3  CONST_26  C12   N26  C8   N7   180.00   0.0  0
 7X3  CONST_27  N13   C12  N26  C8   180.00   0.0  0
 7X3  CONST_28  N13   C12  N11  C10  180.00   0.0  0
 7X3  CONST_29  C16   C15  C14  N13  180.00   0.0  0
 7X3  CONST_30  C22   C25  C14  N13  180.00   0.0  0
 7X3  CONST_31  O17   C16  C15  C14  180.00   0.0  0
 7X3  CONST_32  O23   C22  C25  C14  180.00   0.0  0
 7X3  CONST_33  O20   C19  C16  C15  180.00   0.0  0
 7X3  CONST_34  O23   C22  C19  C16  180.00   0.0  0
 7X3  CONST_35  C22   C19  C16  O17  180.00   0.0  0
 7X3  CONST_36  C25   C22  C19  O20  180.00   0.0  0
 7X3  CONST_37  H5    C5   C4   C3   180.00   0.0  0
 7X3  CONST_38  H27   C27  C28  C3   180.00   0.0  0
 7X3  CONST_39  H4    C4   C5   C6   180.00   0.0  0
 7X3  CONST_40  H10   C10  N9   C8   180.00   0.0  0
 7X3  CONST_41  H25   C25  C14  C15  180.00   0.0  0
 7X3  CONST_42  H15   C15  C16  C19  180.00   0.0  0
 7X3  Var_01    C8    N7   C6   C5   158.37  30.0  2
 7X3  Var_02    N9    C8   N7   C6   179.93  30.0  2
 7X3  Var_03    C14   N13  C12  N11  179.84  30.0  2
 7X3  Var_04    C15   C14  N13  C12  -38.06  30.0  2
 7X3  Var_05    C4    C3   O2   C1    -0.15  30.0  2
 7X3  Var_06    C19   C16  O17  C18  175.56  30.0  3
 7X3  Var_07    C22   C19  O20  C21  -91.28  30.0  2
 7X3  Var_08    C25   C22  O23  C24    0.33  30.0  3
 7X3  Var_09    H1C1  C1   O2   C3    60.83  30.0  3
 7X3  Var_10    H181  C18  O17  C16  179.56  30.0  3
 7X3  Var_11    H211  C21  O20  C19   61.18  30.0  3
 7X3  Var_12    H241  C24  O23  C22   60.15  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
 7X3  plan-1  O2   0.020
 7X3  plan-1  C3   0.020
 7X3  plan-1  C4   0.020
 7X3  plan-1  C5   0.020
 7X3  plan-1  C6   0.020
 7X3  plan-1  N7   0.020
 7X3  plan-1  C27  0.020
 7X3  plan-1  C28  0.020
 7X3  plan-1  CL1  0.020
 7X3  plan-1  H4   0.020
 7X3  plan-1  H5   0.020
 7X3  plan-1  H27  0.020
 7X3  plan-2  N7   0.020
 7X3  plan-2  C8   0.020
 7X3  plan-2  N9   0.020
 7X3  plan-2  C10  0.020
 7X3  plan-2  N11  0.020
 7X3  plan-2  C12  0.020
 7X3  plan-2  N13  0.020
 7X3  plan-2  N26  0.020
 7X3  plan-2  H10  0.020
 7X3  plan-3  N13  0.020
 7X3  plan-3  C14  0.020
 7X3  plan-3  C15  0.020
 7X3  plan-3  C16  0.020
 7X3  plan-3  O17  0.020
 7X3  plan-3  C19  0.020
 7X3  plan-3  O20  0.020
 7X3  plan-3  C22  0.020
 7X3  plan-3  O23  0.020
 7X3  plan-3  C25  0.020
 7X3  plan-3  H15  0.020
 7X3  plan-3  H25  0.020

