# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 03:40:44 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn3ccnc3)c1
#
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
 VVS  VVS  2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol  ligand  57  27  .  2021-08-24  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VVS
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
 VVS  C1    C  CR6   0   0.079   1.6005  -0.8351   0.7176
 VVS  C2    C  CR16  0  -0.376   0.2783  -1.2045   0.8886
 VVS  C3    C  CR6   0   0.270   1.9005   0.3047  -0.0362
 VVS  C4    C  CH2   0  -0.423   2.6925  -1.6842   1.3139
 VVS  C5    C  CR6   0   0.229  -0.7891  -0.5045   0.3204
 VVS  C6    C  CR6   0   0.064   0.8648   1.0376  -0.6079
 VVS  O7    O  OH1   0  -0.625   3.2046   0.6376  -0.1406
 VVS  N8    N  NR5   0  -0.384   3.1975  -2.6675   0.3697
 VVS  C9    C  CR16  0  -0.400  -0.4524   0.6176  -0.4223
 VVS  C10   C  CT    0  -0.161  -2.2294  -0.9732   0.5832
 VVS  C11   C  CH2   0  -0.448   1.1009   2.3077  -1.3834
 VVS  C12   C  CR15  0  -0.100   4.1796  -2.4931  -0.5646
 VVS  C13   C  CR15  0   0.099   2.7050  -3.9122   0.1953
 VVS  C14   C  CH2   0  -0.388  -3.2086  -0.1029  -0.2363
 VVS  C15   C  CH3   0  -0.651  -2.3425  -2.4566   0.2127
 VVS  C16   C  CH3   0  -0.645  -2.4709  -0.8031   2.0931
 VVS  N17   N  NR5   0  -0.382   0.9108   3.4872  -0.5599
 VVS  C18   C  CR15  0  -0.220   4.2342  -3.6673  -1.2603
 VVS  N19   N  N     0  -0.456   3.3086  -4.5479  -0.7758
 VVS  C20   C  CT    0  -0.084  -4.7182  -0.4143  -0.4118
 VVS  C21   C  CR15  0  -0.102   1.6594   3.8636   0.5199
 VVS  C22   C  CR15  0   0.097  -0.0891   4.3865  -0.6799
 VVS  C23   C  CH3   0  -0.654  -5.4548  -0.7886   0.8746
 VVS  C24   C  CH3   0  -0.644  -5.3392   0.8836  -0.9492
 VVS  C25   C  CH3   0  -0.642  -4.9580  -1.4975  -1.4699
 VVS  C26   C  CR15  0  -0.214   1.0654   4.9968   0.9970
 VVS  N27   N  N     0  -0.455  -0.0263   5.3144   0.2397
 VVS  H2    H  HCR6  0   0.248   0.0835  -2.0795   1.4985
 VVS  H41C  H  HCH2  0   0.290   3.5319  -1.0895   1.6690
 VVS  H42C  H  HCH2  0   0.291   2.3035  -2.2278   2.1744
 VVS  H7    H  HOH1  0   0.476   3.3531   1.3192  -0.8037
 VVS  H9    H  HCR6  0   0.250  -1.2224   1.2190  -0.8874
 VVS  H111  H  HCH2  0   0.282   2.0872   2.3574  -1.8483
 VVS  H112  H  HCH2  0   0.304   0.3912   2.3709  -2.2076
 VVS  H12   H  HCR5  0   0.285   4.7395  -1.5778  -0.6486
 VVS  H13   H  HCR5  0   0.276   1.9106  -4.3053   0.8127
 VVS  H141  H  HCH2  0   0.221  -3.1379   0.9104   0.1747
 VVS  H142  H  HCH2  0   0.223  -2.8205  -0.0329  -1.2582
 VVS  H151  H  HCH3  0   0.232  -1.5998  -3.0619   0.7332
 VVS  H152  H  HCH3  0   0.232  -3.3186  -2.8559   0.4884
 VVS  H153  H  HCH3  0   0.230  -2.2006  -2.6111  -0.8579
 VVS  H161  H  HCH3  0   0.225  -2.4280   0.2499   2.3788
 VVS  H162  H  HCH3  0   0.237  -3.4399  -1.1926   2.3952
 VVS  H163  H  HCH3  0   0.230  -1.7171  -1.3341   2.6763
 VVS  H18   H  HCR5  0   0.249   4.8943  -3.9219  -2.0755
 VVS  H21   H  HCR5  0   0.288   2.5263   3.3144   0.8487
 VVS  H22   H  HCR5  0   0.283  -0.8296   4.3135  -1.4626
 VVS  H231  H  HCH3  0   0.224  -5.2946  -0.0502   1.6625
 VVS  H232  H  HCH3  0   0.226  -6.5301  -0.8368   0.6867
 VVS  H233  H  HCH3  0   0.223  -5.1557  -1.7642   1.2616
 VVS  H241  H  HCH3  0   0.221  -4.8270   1.2171  -1.8546
 VVS  H242  H  HCH3  0   0.223  -6.3929   0.7410  -1.1980
 VVS  H243  H  HCH3  0   0.223  -5.2748   1.6896  -0.2147
 VVS  H251  H  HCH3  0   0.230  -4.5928  -2.4773  -1.1691
 VVS  H252  H  HCH3  0   0.221  -6.0269  -1.5985  -1.6713
 VVS  H253  H  HCH3  0   0.218  -4.4711  -1.2345  -2.4120
 VVS  H26   H  HCR5  0   0.252   1.3712   5.5964   1.8408

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
 VVS  C1   C2    aromatic  1.383  0.020  1.383
 VVS  C1   C3    aromatic  1.399  0.020  1.399
 VVS  C1   C4    single    1.506  0.020  1.506
 VVS  C2   C5    aromatic  1.397  0.020  1.397
 VVS  C3   C6    aromatic  1.392  0.020  1.392
 VVS  C3   O7    single    1.350  0.020  1.350
 VVS  C4   N8    single    1.454  0.020  1.454
 VVS  C5   C9    aromatic  1.387  0.020  1.387
 VVS  C5   C10   single    1.537  0.020  1.537
 VVS  C6   C9    aromatic  1.395  0.020  1.395
 VVS  C6   C11   single    1.507  0.020  1.507
 VVS  N8   C12   aromatic  1.367  0.020  1.367
 VVS  N8   C13   aromatic  1.350  0.020  1.350
 VVS  C10  C14   single    1.545  0.020  1.545
 VVS  C10  C15   single    1.533  0.020  1.533
 VVS  C10  C16   single    1.538  0.020  1.538
 VVS  C11  N17   single    1.451  0.020  1.451
 VVS  C12  C18   aromatic  1.366  0.020  1.366
 VVS  C13  N19   aromatic  1.308  0.020  1.308
 VVS  C14  C20   single    1.551  0.020  1.551
 VVS  N17  C21   aromatic  1.367  0.020  1.367
 VVS  N17  C22   aromatic  1.350  0.020  1.350
 VVS  C18  N19   aromatic  1.366  0.020  1.366
 VVS  C20  C23   single    1.529  0.020  1.529
 VVS  C20  C24   single    1.536  0.020  1.536
 VVS  C20  C25   single    1.533  0.020  1.533
 VVS  C21  C26   aromatic  1.365  0.020  1.365
 VVS  C22  N27   aromatic  1.308  0.020  1.308
 VVS  C26  N27   aromatic  1.366  0.020  1.366
 VVS  C2   H2    single    0.930  0.020  1.080
 VVS  C4   H41C  single    0.970  0.020  1.090
 VVS  C4   H42C  single    0.970  0.020  1.090
 VVS  O7   H7    single    0.850  0.020  0.980
 VVS  C9   H9    single    0.930  0.020  1.080
 VVS  C11  H111  single    0.970  0.020  1.090
 VVS  C11  H112  single    0.970  0.020  1.090
 VVS  C12  H12   single    0.930  0.020  1.080
 VVS  C13  H13   single    0.930  0.020  1.080
 VVS  C14  H141  single    0.970  0.020  1.090
 VVS  C14  H142  single    0.970  0.020  1.090
 VVS  C15  H151  single    0.970  0.020  1.090
 VVS  C15  H152  single    0.970  0.020  1.090
 VVS  C15  H153  single    0.970  0.020  1.090
 VVS  C16  H161  single    0.970  0.020  1.090
 VVS  C16  H162  single    0.970  0.020  1.090
 VVS  C16  H163  single    0.970  0.020  1.090
 VVS  C18  H18   single    0.930  0.020  1.080
 VVS  C21  H21   single    0.930  0.020  1.080
 VVS  C22  H22   single    0.930  0.020  1.080
 VVS  C23  H231  single    0.970  0.020  1.090
 VVS  C23  H232  single    0.970  0.020  1.090
 VVS  C23  H233  single    0.970  0.020  1.090
 VVS  C24  H241  single    0.970  0.020  1.090
 VVS  C24  H242  single    0.970  0.020  1.090
 VVS  C24  H243  single    0.970  0.020  1.090
 VVS  C25  H251  single    0.970  0.020  1.090
 VVS  C25  H252  single    0.970  0.020  1.090
 VVS  C25  H253  single    0.970  0.020  1.090
 VVS  C26  H26   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
 VVS  C4    C1   C3    121.13  3.000
 VVS  C4    C1   C2    119.57  3.000
 VVS  C3    C1   C2    119.28  3.000
 VVS  H2    C2   C5    119.72  3.000
 VVS  H2    C2   C1    117.18  3.000
 VVS  C5    C2   C1    123.10  3.000
 VVS  O7    C3   C6    123.87  3.000
 VVS  O7    C3   C1    116.73  3.000
 VVS  C6    C3   C1    119.39  3.000
 VVS  H42C  C4   H41C  106.88  3.000
 VVS  H42C  C4   N8    107.42  3.000
 VVS  H41C  C4   N8    108.28  3.000
 VVS  H42C  C4   C1    109.57  3.000
 VVS  H41C  C4   C1    112.35  3.000
 VVS  N8    C4   C1    112.09  3.000
 VVS  C10   C5   C9    124.45  3.000
 VVS  C10   C5   C2    119.57  3.000
 VVS  C9    C5   C2    115.94  3.000
 VVS  C11   C6   C9    118.05  3.000
 VVS  C11   C6   C3    122.60  3.000
 VVS  C9    C6   C3    119.31  3.000
 VVS  H7    O7   C3    112.14  3.000
 VVS  C13   N8   C12   106.95  3.000
 VVS  C13   N8   C4    125.51  3.000
 VVS  C12   N8   C4    127.39  3.000
 VVS  H9    C9   C6    116.58  3.000
 VVS  H9    C9   C5    120.46  3.000
 VVS  C6    C9   C5    122.96  3.000
 VVS  C16   C10  C15   109.43  3.000
 VVS  C16   C10  C14   111.02  3.000
 VVS  C15   C10  C14   111.72  3.000
 VVS  C16   C10  C5    106.33  3.000
 VVS  C15   C10  C5    108.83  3.000
 VVS  C14   C10  C5    109.35  3.000
 VVS  H112  C11  H111  105.29  3.000
 VVS  H112  C11  N17   107.26  3.000
 VVS  H111  C11  N17   108.85  3.000
 VVS  H112  C11  C6    109.65  3.000
 VVS  H111  C11  C6    113.53  3.000
 VVS  N17   C11  C6    111.88  3.000
 VVS  H12   C12  C18   132.11  3.000
 VVS  H12   C12  N8    122.39  3.000
 VVS  C18   C12  N8    105.50  3.000
 VVS  H13   C13  N19   125.93  3.000
 VVS  H13   C13  N8    122.00  3.000
 VVS  N19   C13  N8    112.06  3.000
 VVS  H142  C14  H141  105.54  3.000
 VVS  H142  C14  C20   104.60  3.000
 VVS  H141  C14  C20   106.91  3.000
 VVS  H142  C14  C10   107.83  3.000
 VVS  H141  C14  C10   106.32  3.000
 VVS  C20   C14  C10   124.30  3.000
 VVS  H153  C15  H152  108.23  3.000
 VVS  H153  C15  H151  107.53  3.000
 VVS  H152  C15  H151  106.61  3.000
 VVS  H153  C15  C10   111.39  3.000
 VVS  H152  C15  C10   111.06  3.000
 VVS  H151  C15  C10   111.81  3.000
 VVS  H163  C16  H162  107.03  3.000
 VVS  H163  C16  H161  107.59  3.000
 VVS  H162  C16  H161  107.93  3.000
 VVS  H163  C16  C10   111.25  3.000
 VVS  H162  C16  C10   111.90  3.000
 VVS  H161  C16  C10   110.93  3.000
 VVS  C22   N17  C21   107.00  3.000
 VVS  C22   N17  C11   126.02  3.000
 VVS  C21   N17  C11   126.90  3.000
 VVS  H18   C18  N19   122.01  3.000
 VVS  H18   C18  C12   127.73  3.000
 VVS  N19   C18  C12   110.26  3.000
 VVS  C18   N19  C13   105.23  3.000
 VVS  C25   C20  C24   107.00  3.000
 VVS  C25   C20  C23   109.41  3.000
 VVS  C24   C20  C23   107.85  3.000
 VVS  C25   C20  C14   111.85  3.000
 VVS  C24   C20  C14   105.28  3.000
 VVS  C23   C20  C14   115.01  3.000
 VVS  H21   C21  C26   131.78  3.000
 VVS  H21   C21  N17   122.77  3.000
 VVS  C26   C21  N17   105.45  3.000
 VVS  H22   C22  N27   126.19  3.000
 VVS  H22   C22  N17   121.82  3.000
 VVS  N27   C22  N17   111.99  3.000
 VVS  H233  C23  H232  106.93  3.000
 VVS  H233  C23  H231  107.97  3.000
 VVS  H232  C23  H231  107.36  3.000
 VVS  H233  C23  C20   112.65  3.000
 VVS  H232  C23  C20   109.89  3.000
 VVS  H231  C23  C20   111.78  3.000
 VVS  H243  C24  H242  107.85  3.000
 VVS  H243  C24  H241  107.72  3.000
 VVS  H242  C24  H241  107.67  3.000
 VVS  H243  C24  C20   111.37  3.000
 VVS  H242  C24  C20   111.07  3.000
 VVS  H241  C24  C20   111.00  3.000
 VVS  H253  C25  H252  107.42  3.000
 VVS  H253  C25  H251  107.80  3.000
 VVS  H252  C25  H251  107.22  3.000
 VVS  H253  C25  C20   110.81  3.000
 VVS  H252  C25  C20   110.22  3.000
 VVS  H251  C25  C20   113.14  3.000
 VVS  H26   C26  N27   122.05  3.000
 VVS  H26   C26  C21   127.65  3.000
 VVS  N27   C26  C21   110.30  3.000
 VVS  C26   N27  C22   105.26  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
 VVS  CONST_01  C9    C5   C2   C1      0.00   0.0  0
 VVS  CONST_02  C9    C6   C3   C1      0.00   0.0  0
 VVS  CONST_03  C6    C3   C1   C2      0.00   0.0  0
 VVS  CONST_04  C6    C9   C5   C2      0.00   0.0  0
 VVS  CONST_05  C5    C2   C1   C3      0.00   0.0  0
 VVS  CONST_06  C5    C9   C6   C3      0.00   0.0  0
 VVS  CONST_07  N19   C18  C12  N8      0.00   0.0  0
 VVS  CONST_08  C18   N19  C13  N8      0.00   0.0  0
 VVS  CONST_09  N19   C13  N8   C12     0.00   0.0  0
 VVS  CONST_10  C13   N19  C18  C12     0.00   0.0  0
 VVS  CONST_11  C18   C12  N8   C13     0.00   0.0  0
 VVS  CONST_12  N27   C26  C21  N17     0.00   0.0  0
 VVS  CONST_13  C26   N27  C22  N17     0.00   0.0  0
 VVS  CONST_14  N27   C22  N17  C21     0.00   0.0  0
 VVS  CONST_15  C22   N27  C26  C21     0.00   0.0  0
 VVS  CONST_16  C26   C21  N17  C22     0.00   0.0  0
 VVS  CONST_17  C10   C5   C2   C1    180.00   0.0  0
 VVS  CONST_18  C11   C6   C3   C1    180.00   0.0  0
 VVS  CONST_19  O7    C3   C1   C2    180.00   0.0  0
 VVS  CONST_20  C5    C2   C1   C4    180.00   0.0  0
 VVS  CONST_21  C6    C3   C1   C4    180.00   0.0  0
 VVS  CONST_22  C18   C12  N8   C4    180.00   0.0  0
 VVS  CONST_23  N19   C13  N8   C4    180.00   0.0  0
 VVS  CONST_24  C11   C6   C9   C5    180.00   0.0  0
 VVS  CONST_25  C10   C5   C9   C6    180.00   0.0  0
 VVS  CONST_26  C9    C6   C3   O7    180.00   0.0  0
 VVS  CONST_27  C26   C21  N17  C11   180.00   0.0  0
 VVS  CONST_28  N27   C22  N17  C11   180.00   0.0  0
 VVS  CONST_29  H9    C9   C5   C2    180.00   0.0  0
 VVS  CONST_30  H2    C2   C1   C3    180.00   0.0  0
 VVS  CONST_31  H18   C18  C12  N8    180.00   0.0  0
 VVS  CONST_32  H13   C13  N8   C12   180.00   0.0  0
 VVS  CONST_33  H12   C12  N8   C13   180.00   0.0  0
 VVS  CONST_34  H26   C26  C21  N17   180.00   0.0  0
 VVS  CONST_35  H22   C22  N17  C21   180.00   0.0  0
 VVS  CONST_36  H21   C21  N17  C22   180.00   0.0  0
 VVS  Var_01    C12   N8   C4   C1     86.11  30.0  2
 VVS  Var_02    N8    C4   C1   C2     93.28  30.0  2
 VVS  Var_03    N17   C11  C6   C3    -96.74  30.0  2
 VVS  Var_04    C21   N17  C11  C6     65.10  30.0  2
 VVS  Var_05    C14   C10  C5   C2   -175.80  30.0  2
 VVS  Var_06    C20   C14  C10  C5    169.70  30.0  3
 VVS  Var_07    H151  C15  C10  C5     54.74  30.0  3
 VVS  Var_08    H161  C16  C10  C5     64.45  30.0  3
 VVS  Var_09    C23   C20  C14  C10    46.31  30.0  3
 VVS  Var_10    H231  C23  C20  C14    52.09  30.0  3
 VVS  Var_11    H241  C24  C20  C14    54.88  30.0  3
 VVS  Var_12    H251  C25  C20  C14    67.73  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
 VVS  plan-1  C4   0.020
 VVS  plan-1  N8   0.020
 VVS  plan-1  C12  0.020
 VVS  plan-1  C13  0.020
 VVS  plan-1  C18  0.020
 VVS  plan-1  N19  0.020
 VVS  plan-1  H12  0.020
 VVS  plan-1  H13  0.020
 VVS  plan-1  H18  0.020
 VVS  plan-2  C11  0.020
 VVS  plan-2  N17  0.020
 VVS  plan-2  C21  0.020
 VVS  plan-2  C22  0.020
 VVS  plan-2  C26  0.020
 VVS  plan-2  N27  0.020
 VVS  plan-2  H21  0.020
 VVS  plan-2  H22  0.020
 VVS  plan-2  H26  0.020
 VVS  plan-3  C1   0.020
 VVS  plan-3  C2   0.020
 VVS  plan-3  C3   0.020
 VVS  plan-3  C4   0.020
 VVS  plan-3  C5   0.020
 VVS  plan-3  C6   0.020
 VVS  plan-3  O7   0.020
 VVS  plan-3  C9   0.020
 VVS  plan-3  C10  0.020
 VVS  plan-3  C11  0.020
 VVS  plan-3  H2   0.020
 VVS  plan-3  H9   0.020

