# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 04:28:31 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: ~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1nc(nc(n1)c2cccn2c3ccccc3)N(C)C
#
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
 6RU  6RU  ~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine  ligand  43  23  .  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_6RU
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
 6RU  C1   C  CH3   0  -0.523  -4.9998   0.4507  -0.3774
 6RU  C2   C  CR6   0   0.636  -2.6708  -0.2076  -0.0750
 6RU  C3   C  CR6   0   0.342  -0.5182  -0.7948   0.1909
 6RU  C4   C  CR5   0   0.287   0.4966  -1.8394   0.2182
 6RU  C5   C  CR15  0  -0.370   0.3095  -3.1908   0.4199
 6RU  C6   C  CR15  0  -0.344   1.5803  -3.7924   0.5032
 6RU  C7   C  CR15  0  -0.065   2.5073  -2.7919   0.3389
 6RU  C8   C  CR6   0   0.329   2.5244  -0.4105  -0.1881
 6RU  C9   C  CR16  0  -0.255   2.3389   0.1286  -1.4539
 6RU  C10  C  CR16  0  -0.262   3.0306   1.2718  -1.8198
 6RU  C11  C  CR16  0  -0.254   3.9155   1.8692  -0.9296
 6RU  C12  C  CR16  0  -0.255   4.1050   1.3164   0.3288
 6RU  C16  C  CH3   0  -0.515  -1.7788   3.6709   0.5767
 6RU  C15  C  CH3   0  -0.509   0.6087   2.9654   0.9034
 6RU  C14  C  CR6   0   0.638  -1.1190   1.3514   0.4169
 6RU  N5   N  N     0  -0.534  -2.3926   1.0796   0.1380
 6RU  N    N  NT    0  -0.486  -3.9558  -0.5447  -0.2973
 6RU  C    C  CH3   0  -0.526  -4.3484  -1.8859  -0.6635
 6RU  N3   N  N     0  -0.492  -0.1374   0.4391   0.4693
 6RU  N1   N  N     0  -0.515  -1.7549  -1.1878  -0.0845
 6RU  N2   N  NR5   0  -0.570   1.8534  -1.6092   0.1743
 6RU  C13  C  CR16  0  -0.276   3.4075   0.1757   0.7044
 6RU  H1   H  HCH3  0   0.231  -5.2496   0.6865  -1.4159
 6RU  H2   H  HCH3  0   0.237  -5.8994   0.0686   0.1062
 6RU  H3   H  HCH3  0   0.265  -4.6967   1.3652   0.1206
 6RU  H4   H  HCR5  0   0.253  -0.6489  -3.6715   0.5351
 6RU  H5   H  HCR5  0   0.251   1.7994  -4.8362   0.6612
 6RU  H6   H  HCR5  0   0.282   3.5836  -2.8347   0.2908
 6RU  H7   H  HCR6  0   0.265   1.6574  -0.3464  -2.1479
 6RU  H8   H  HCR6  0   0.260   2.8846   1.6921  -2.8063
 6RU  H9   H  HCR6  0   0.258   4.4563   2.7610  -1.2182
 6RU  H10  H  HCR6  0   0.259   4.7928   1.7764   1.0261
 6RU  H11  H  HCH3  0   0.232  -2.0439   3.9010  -0.4582
 6RU  H12  H  HCH3  0   0.246  -2.6907   3.3897   1.0997
 6RU  H13  H  HCH3  0   0.243  -1.3866   4.5742   1.0361
 6RU  H14  H  HCH3  0   0.238   0.6715   4.0224   1.1484
 6RU  H15  H  HCH3  0   0.239   1.0230   2.3954   1.7335
 6RU  H16  H  HCH3  0   0.245   1.2360   2.7738   0.0314
 6RU  H17  H  HCH3  0   0.237  -5.2256  -2.1823  -0.0866
 6RU  H18  H  HCH3  0   0.231  -4.6084  -1.9445  -1.7243
 6RU  H19  H  HCH3  0   0.266  -3.5462  -2.5871  -0.4641
 6RU  H20  H  HCR6  0   0.265   3.5431  -0.2490   1.6909
 6RU  N4   N  NT    0  -0.483  -0.7820   2.6256   0.6699

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
 6RU  C7   C6   aromatic  1.374  0.020  1.374
 6RU  C7   N2   aromatic  1.361  0.020  1.361
 6RU  C6   C5   aromatic  1.409  0.020  1.409
 6RU  C9   C10  aromatic  1.385  0.020  1.385
 6RU  C9   C8   aromatic  1.388  0.020  1.388
 6RU  C10  C11  aromatic  1.390  0.020  1.390
 6RU  N2   C8   single    1.421  0.020  1.421
 6RU  N2   C4   aromatic  1.377  0.020  1.377
 6RU  C8   C13  aromatic  1.386  0.020  1.386
 6RU  C11  C12  aromatic  1.387  0.020  1.387
 6RU  C13  C12  aromatic  1.389  0.020  1.389
 6RU  C5   C4   aromatic  1.379  0.020  1.379
 6RU  C4   C3   single    1.457  0.020  1.457
 6RU  C3   N1   aromatic  1.327  0.020  1.327
 6RU  C3   N3   aromatic  1.321  0.020  1.321
 6RU  N1   C2   aromatic  1.342  0.020  1.342
 6RU  C1   N    single    1.445  0.020  1.445
 6RU  N3   C14  aromatic  1.341  0.020  1.341
 6RU  C2   N    single    1.347  0.020  1.347
 6RU  C2   N5   aromatic  1.334  0.020  1.334
 6RU  N    C    single    1.445  0.020  1.445
 6RU  C14  N5   aromatic  1.332  0.020  1.332
 6RU  C14  N4   single    1.342  0.020  1.342
 6RU  C15  N4   single    1.451  0.020  1.451
 6RU  N4   C16  single    1.447  0.020  1.447
 6RU  C1   H1   single    0.970  0.020  1.090
 6RU  C1   H2   single    0.970  0.020  1.090
 6RU  C1   H3   single    0.970  0.020  1.090
 6RU  C5   H4   single    0.930  0.020  1.080
 6RU  C6   H5   single    0.930  0.020  1.080
 6RU  C7   H6   single    0.930  0.020  1.080
 6RU  C9   H7   single    0.930  0.020  1.080
 6RU  C10  H8   single    0.930  0.020  1.080
 6RU  C11  H9   single    0.930  0.020  1.080
 6RU  C12  H10  single    0.930  0.020  1.080
 6RU  C16  H11  single    0.970  0.020  1.090
 6RU  C16  H12  single    0.970  0.020  1.090
 6RU  C16  H13  single    0.970  0.020  1.090
 6RU  C15  H14  single    0.970  0.020  1.090
 6RU  C15  H15  single    0.970  0.020  1.090
 6RU  C15  H16  single    0.970  0.020  1.090
 6RU  C    H17  single    0.970  0.020  1.090
 6RU  C    H18  single    0.970  0.020  1.090
 6RU  C    H19  single    0.970  0.020  1.090
 6RU  C13  H20  single    0.930  0.020  1.080

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
 6RU  H3   C1   H2   108.81  3.000
 6RU  H3   C1   H1   108.54  3.000
 6RU  H2   C1   H1   107.95  3.000
 6RU  H3   C1   N    110.70  3.000
 6RU  H2   C1   N    109.27  3.000
 6RU  H1   C1   N    111.48  3.000
 6RU  N1   C2   N    117.86  3.000
 6RU  N    C2   N5   117.82  3.000
 6RU  N1   C2   N5   124.32  3.000
 6RU  N1   C3   N3   126.10  3.000
 6RU  N3   C3   C4   117.71  3.000
 6RU  N1   C3   C4   116.16  3.000
 6RU  N2   C4   C5   107.59  3.000
 6RU  C5   C4   C3   127.65  3.000
 6RU  N2   C4   C3   124.47  3.000
 6RU  H4   C5   C6   127.24  3.000
 6RU  H4   C5   C4   124.97  3.000
 6RU  C6   C5   C4   107.74  3.000
 6RU  H5   C6   C7   125.84  3.000
 6RU  H5   C6   C5   127.27  3.000
 6RU  C7   C6   C5   106.89  3.000
 6RU  H6   C7   N2   120.57  3.000
 6RU  H6   C7   C6   130.54  3.000
 6RU  N2   C7   C6   108.85  3.000
 6RU  C13  C8   N2   119.58  3.000
 6RU  C13  C8   C9   120.54  3.000
 6RU  N2   C8   C9   119.81  3.000
 6RU  H7   C9   C10  120.47  3.000
 6RU  H7   C9   C8   119.89  3.000
 6RU  C10  C9   C8   119.64  3.000
 6RU  H8   C10  C11  120.18  3.000
 6RU  H8   C10  C9   119.60  3.000
 6RU  C11  C10  C9   120.22  3.000
 6RU  H9   C11  C12  120.13  3.000
 6RU  H9   C11  C10  120.10  3.000
 6RU  C12  C11  C10  119.77  3.000
 6RU  H10  C12  C13  119.61  3.000
 6RU  H10  C12  C11  120.13  3.000
 6RU  C13  C12  C11  120.26  3.000
 6RU  H13  C16  H12  108.30  3.000
 6RU  H13  C16  H11  108.23  3.000
 6RU  H12  C16  H11  107.84  3.000
 6RU  H13  C16  N4   108.94  3.000
 6RU  H12  C16  N4   111.07  3.000
 6RU  H11  C16  N4   112.34  3.000
 6RU  H16  C15  H15  107.37  3.000
 6RU  H16  C15  H14  108.53  3.000
 6RU  H15  C15  H14  108.38  3.000
 6RU  H16  C15  N4   112.42  3.000
 6RU  H15  C15  N4   111.40  3.000
 6RU  H14  C15  N4   108.63  3.000
 6RU  N3   C14  N5   124.71  3.000
 6RU  N5   C14  N4   118.25  3.000
 6RU  N3   C14  N4   117.04  3.000
 6RU  C14  N5   C2   115.45  3.000
 6RU  C    N    C2   122.24  3.000
 6RU  C    N    C1   115.41  3.000
 6RU  C2   N    C1   121.75  3.000
 6RU  H19  C    H18  108.64  3.000
 6RU  H19  C    H17  108.79  3.000
 6RU  H18  C    H17  107.89  3.000
 6RU  H19  C    N    110.66  3.000
 6RU  H18  C    N    111.12  3.000
 6RU  H17  C    N    109.67  3.000
 6RU  C14  N3   C3   114.59  3.000
 6RU  C3   N1   C2   114.74  3.000
 6RU  C8   N2   C7   122.47  3.000
 6RU  C8   N2   C4   127.92  3.000
 6RU  C7   N2   C4   108.92  3.000
 6RU  H20  C13  C12  120.38  3.000
 6RU  H20  C13  C8   120.05  3.000
 6RU  C12  C13  C8   119.56  3.000
 6RU  C14  N4   C15  119.57  3.000
 6RU  C15  N4   C16  120.10  3.000
 6RU  C14  N4   C16  120.04  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
 6RU  CONST_01  C4   C3   N1   C2    180.00   0.0  0
 6RU  CONST_02  N3   C3   N1   C2      0.00   0.0  0
 6RU  CONST_03  N3   C14  N5   C2      0.00   0.0  0
 6RU  CONST_04  C7   N2   C4   C3    180.00   0.0  0
 6RU  CONST_05  C8   N2   C4   C3      0.00   0.0  0
 6RU  CONST_06  C6   C5   C4   C3    180.00   0.0  0
 6RU  CONST_07  N5   C2   N1   C3      0.00   0.0  0
 6RU  CONST_08  N5   C14  N3   C3      0.00   0.0  0
 6RU  CONST_09  C6   C7   N2   C4      0.00   0.0  0
 6RU  CONST_12  C7   C6   C5   C4      0.00   0.0  0
 6RU  CONST_13  C14  N3   C3   C4    180.00   0.0  0
 6RU  CONST_14  N2   C7   C6   C5      0.00   0.0  0
 6RU  CONST_15  C7   N2   C4   C5      0.00   0.0  0
 6RU  CONST_16  C8   N2   C4   C5    180.00   0.0  0
 6RU  CONST_19  C8   N2   C7   C6    180.00   0.0  0
 6RU  CONST_20  N2   C4   C5   C6      0.00   0.0  0
 6RU  CONST_23  C11  C10  C9   C8      0.00   0.0  0
 6RU  CONST_24  C11  C12  C13  C8      0.00   0.0  0
 6RU  CONST_25  C12  C11  C10  C9      0.00   0.0  0
 6RU  CONST_26  C12  C13  C8   C9      0.00   0.0  0
 6RU  CONST_27  N2   C8   C9   C10   180.00   0.0  0
 6RU  CONST_28  C13  C8   C9   C10     0.00   0.0  0
 6RU  CONST_29  C13  C12  C11  C10     0.00   0.0  0
 6RU  CONST_30  N2   C8   C13  C12   180.00   0.0  0
 6RU  CONST_31  N1   C3   N3   C14     0.00   0.0  0
 6RU  CONST_32  N1   C2   N5   C14     0.00   0.0  0
 6RU  CONST_35  N4   C14  N5   C2    180.00   0.0  0
 6RU  CONST_36  N    C2   N1   C3    180.00   0.0  0
 6RU  CONST_37  N4   C14  N3   C3    180.00   0.0  0
 6RU  CONST_38  N    C2   N5   C14   180.00   0.0  0
 6RU  CONST_39  H4   C5   C4   C3      0.00   0.0  0
 6RU  CONST_40  H6   C7   N2   C4    180.00   0.0  0
 6RU  CONST_41  H5   C6   C5   C4    180.00   0.0  0
 6RU  CONST_42  H8   C10  C9   C8    180.00   0.0  0
 6RU  CONST_43  H10  C12  C13  C8    180.00   0.0  0
 6RU  CONST_44  H9   C11  C10  C9    180.00   0.0  0
 6RU  CONST_45  H20  C13  C8   C9    180.00   0.0  0
 6RU  CONST_46  H7   C9   C10  C11   180.00   0.0  0
 6RU  CONST_47  N1   C2   N    C1    180.00   0.0  0
 6RU  CONST_48  N5   C2   N    C1      0.00   0.0  0
 6RU  CONST_49  N3   C14  N4   C16   180.00   0.0  0
 6RU  CONST_50  N5   C14  N4   C16     0.00   0.0  0
 6RU  CONST_51  N3   C14  N4   C15     0.00   0.0  0
 6RU  CONST_52  N5   C14  N4   C15   180.00   0.0  0
 6RU  CONST_53  C    N    C2   N5    180.00   0.0  0
 6RU  CONST_54  N1   C2   N    C       0.00   0.0  0
 6RU  Var_01    H1   C1   N    C2     99.30  30.0  3
 6RU  Var_02    H17  C    N    C2    135.51  30.0  3
 6RU  Var_03    H14  C15  N4   C14  -176.58  30.0  3
 6RU  Var_04    H11  C16  N4   C14   -73.32  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
 6RU  plan-1  C3   0.020
 6RU  plan-1  C4   0.020
 6RU  plan-1  C5   0.020
 6RU  plan-1  C6   0.020
 6RU  plan-1  C7   0.020
 6RU  plan-1  C8   0.020
 6RU  plan-1  N2   0.020
 6RU  plan-1  H4   0.020
 6RU  plan-1  H5   0.020
 6RU  plan-1  H6   0.020
 6RU  plan-2  C2   0.020
 6RU  plan-2  C3   0.020
 6RU  plan-2  C4   0.020
 6RU  plan-2  C14  0.020
 6RU  plan-2  N5   0.020
 6RU  plan-2  N    0.020
 6RU  plan-2  N3   0.020
 6RU  plan-2  N1   0.020
 6RU  plan-2  N4   0.020
 6RU  plan-3  C8   0.020
 6RU  plan-3  C9   0.020
 6RU  plan-3  C10  0.020
 6RU  plan-3  C11  0.020
 6RU  plan-3  C12  0.020
 6RU  plan-3  N2   0.020
 6RU  plan-3  C13  0.020
 6RU  plan-3  H7   0.020
 6RU  plan-3  H8   0.020
 6RU  plan-3  H9   0.020
 6RU  plan-3  H10  0.020
 6RU  plan-3  H20  0.020
 6RU  plan-4  C1   0.020
 6RU  plan-4  C2   0.020
 6RU  plan-4  N    0.020
 6RU  plan-4  C    0.020
 6RU  plan-5  C16  0.020
 6RU  plan-5  C15  0.020
 6RU  plan-5  C14  0.020
 6RU  plan-5  N4   0.020

