# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 23:32:23 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(C)nc(Cc2cc(F)c(O)c(F)c2)c1O
#
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
 1TU  1TU  4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol  ligand  30  18  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1TU
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
 1TU  C1   C  CR16  0  -0.459   1.2269   0.9938   0.2594
 1TU  C2   C  CR6   0   0.150   0.8213  -0.0992   1.0198
 1TU  C3   C  CR16  0  -0.497   1.6082  -1.2442   1.0197
 1TU  C4   C  CR6   0   0.488   2.7690  -1.2816   0.2734
 1TU  C5   C  CR6   0   0.057   3.2018  -0.2097  -0.4954
 1TU  C6   C  CR6   0   0.475   2.3912   0.9202  -0.4714
 1TU  C10  C  CH2   0  -0.614  -0.4694  -0.0389   1.7983
 1TU  C11  C  CR5   0   0.103  -1.6634  -0.0954   0.9038
 1TU  C13  C  CR5   0   0.417  -3.1452  -0.9435  -0.4007
 1TU  C15  C  CR5   0   0.396  -2.4249   0.9406   0.4519
 1TU  N14  N  NR5   0  -0.466  -3.3741   0.3935  -0.3782
 1TU  C16  C  CH3   0  -0.530  -4.3726   1.1184  -1.1283
 1TU  C17  C  CH3   0  -0.756  -3.9598  -1.8937  -1.2016
 1TU  N12  N  N     0  -0.470  -2.1278  -1.2631   0.3603
 1TU  F8   F  F     0  -0.319   2.7882   1.9759  -1.2055
 1TU  O9   O  OH1   0  -0.619   4.3432  -0.3175  -1.1960
 1TU  F7   F  F     0  -0.312   3.5261  -2.3883   0.2764
 1TU  H1   H  HCR6  0   0.277   0.6369   1.9020   0.2322
 1TU  H2   H  HCR6  0   0.276   1.3250  -2.1129   1.6013
 1TU  H3   H  HCH2  0   0.264  -0.5047  -0.8672   2.5087
 1TU  H4   H  HCH2  0   0.267  -0.4958   0.8795   2.3893
 1TU  H6   H  HCH3  0   0.257  -4.0061   1.3857  -2.1190
 1TU  H7   H  HCH3  0   0.262  -5.2661   0.5092  -1.2382
 1TU  H8   H  HCH3  0   0.263  -4.6455   2.0282  -0.6009
 1TU  H9   H  HCH3  0   0.254  -5.0244  -1.8181  -0.9729
 1TU  H10  H  HCH3  0   0.255  -3.8454  -1.7256  -2.2743
 1TU  H11  H  HCH3  0   0.263  -3.6403  -2.9105  -0.9851
 1TU  H12  H  HOH1  0   0.480   4.5098   0.4834  -1.7064
 1TU  H5   H  HOH1  0   0.482  -2.8394   2.5412   1.4153
 1TU  O18  O  OH1   0  -0.643  -2.3278   2.2689   0.6435

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
 1TU  O18  C15  single    1.346  0.020  1.346
 1TU  C16  N14  single    1.444  0.020  1.444
 1TU  C15  N14  aromatic  1.375  0.020  1.375
 1TU  C15  C11  aromatic  1.363  0.020  1.363
 1TU  N14  C13  aromatic  1.357  0.020  1.357
 1TU  C10  C11  single    1.493  0.020  1.493
 1TU  C10  C2   single    1.508  0.020  1.508
 1TU  C11  N12  aromatic  1.369  0.020  1.369
 1TU  C13  N12  aromatic  1.310  0.020  1.310
 1TU  C13  C17  single    1.486  0.020  1.486
 1TU  C1   C2   aromatic  1.392  0.020  1.392
 1TU  C1   C6   aromatic  1.377  0.020  1.377
 1TU  C2   C3   aromatic  1.389  0.020  1.389
 1TU  F8   C6   single    1.346  0.020  1.346
 1TU  C6   C5   aromatic  1.391  0.020  1.391
 1TU  C3   C4   aromatic  1.381  0.020  1.381
 1TU  C5   C4   aromatic  1.388  0.020  1.388
 1TU  C5   O9   single    1.344  0.020  1.344
 1TU  C4   F7   single    1.341  0.020  1.341
 1TU  C1   H1   single    0.930  0.020  1.080
 1TU  C3   H2   single    0.930  0.020  1.080
 1TU  C10  H3   single    0.970  0.020  1.090
 1TU  C10  H4   single    0.970  0.020  1.090
 1TU  C16  H6   single    0.970  0.020  1.090
 1TU  C16  H7   single    0.970  0.020  1.090
 1TU  C16  H8   single    0.970  0.020  1.090
 1TU  C17  H9   single    0.970  0.020  1.090
 1TU  C17  H10  single    0.970  0.020  1.090
 1TU  C17  H11  single    0.970  0.020  1.090
 1TU  O9   H12  single    0.850  0.020  0.980
 1TU  O18  H5   single    0.850  0.020  0.980

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
 1TU  H1   C1   C6   119.48  3.000
 1TU  H1   C1   C2   120.88  3.000
 1TU  C6   C1   C2   119.64  3.000
 1TU  C10  C2   C3   121.17  3.000
 1TU  C3   C2   C1   118.82  3.000
 1TU  C10  C2   C1   119.99  3.000
 1TU  H2   C3   C4   119.24  3.000
 1TU  H2   C3   C2   120.85  3.000
 1TU  C4   C3   C2   119.91  3.000
 1TU  F7   C4   C5   117.55  3.000
 1TU  F7   C4   C3   119.72  3.000
 1TU  C5   C4   C3   122.73  3.000
 1TU  O9   C5   C6   124.70  3.000
 1TU  O9   C5   C4   119.45  3.000
 1TU  C6   C5   C4   115.85  3.000
 1TU  F8   C6   C5   117.12  3.000
 1TU  C5   C6   C1   123.06  3.000
 1TU  F8   C6   C1   119.81  3.000
 1TU  H4   C10  H3   106.56  3.000
 1TU  H4   C10  C11  109.68  3.000
 1TU  H3   C10  C11  109.59  3.000
 1TU  H4   C10  C2   109.48  3.000
 1TU  H3   C10  C2   109.46  3.000
 1TU  C11  C10  C2   111.94  3.000
 1TU  N12  C11  C15  109.10  3.000
 1TU  N12  C11  C10  122.78  3.000
 1TU  C15  C11  C10  128.08  3.000
 1TU  N12  C13  C17  125.65  3.000
 1TU  C17  C13  N14  123.14  3.000
 1TU  N12  C13  N14  111.21  3.000
 1TU  N14  C15  O18  121.92  3.000
 1TU  N14  C15  C11  106.47  3.000
 1TU  O18  C15  C11  131.52  3.000
 1TU  C16  N14  C15  126.26  3.000
 1TU  C15  N14  C13  106.61  3.000
 1TU  C16  N14  C13  127.07  3.000
 1TU  H8   C16  H7   108.18  3.000
 1TU  H8   C16  H6   108.69  3.000
 1TU  H7   C16  H6   108.79  3.000
 1TU  H8   C16  N14  109.99  3.000
 1TU  H7   C16  N14  109.86  3.000
 1TU  H6   C16  N14  111.27  3.000
 1TU  H11  C17  H10  107.99  3.000
 1TU  H11  C17  H9   108.04  3.000
 1TU  H10  C17  H9   107.30  3.000
 1TU  H11  C17  C13  109.24  3.000
 1TU  H10  C17  C13  111.94  3.000
 1TU  H9   C17  C13  112.18  3.000
 1TU  C13  N12  C11  106.61  3.000
 1TU  H12  O9   C5   110.86  3.000
 1TU  H5   O18  C15  110.74  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
 1TU  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 1TU  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 1TU  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 1TU  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 1TU  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 1TU  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 1TU  CONST_07  C13  N14  C15  C11    0.00   0.0  0
 1TU  CONST_08  N14  C13  N12  C11    0.00   0.0  0
 1TU  CONST_09  C15  C11  N12  C13    0.00   0.0  0
 1TU  CONST_10  N12  C13  N14  C15    0.00   0.0  0
 1TU  CONST_11  N12  C11  C15  N14    0.00   0.0  0
 1TU  CONST_12  O9   C5   C6   C1   180.00   0.0  0
 1TU  CONST_13  F8   C6   C1   C2   180.00   0.0  0
 1TU  CONST_14  F7   C4   C3   C2   180.00   0.0  0
 1TU  CONST_15  O9   C5   C4   C3   180.00   0.0  0
 1TU  CONST_16  C10  C2   C3   C4   180.00   0.0  0
 1TU  CONST_17  F8   C6   C5   C4   180.00   0.0  0
 1TU  CONST_18  C10  C2   C1   C6   180.00   0.0  0
 1TU  CONST_19  F7   C4   C5   C6   180.00   0.0  0
 1TU  CONST_20  N14  C15  C11  C10  180.00   0.0  0
 1TU  CONST_21  C13  N12  C11  C10  180.00   0.0  0
 1TU  CONST_22  C16  N14  C15  C11  180.00   0.0  0
 1TU  CONST_23  C17  C13  N12  C11  180.00   0.0  0
 1TU  CONST_24  O18  C15  N14  C13  180.00   0.0  0
 1TU  CONST_25  N12  C11  C15  O18  180.00   0.0  0
 1TU  CONST_26  C17  C13  N14  C15  180.00   0.0  0
 1TU  CONST_27  N12  C13  N14  C16  180.00   0.0  0
 1TU  CONST_28  H2   C3   C2   C1   180.00   0.0  0
 1TU  CONST_29  H1   C1   C2   C3   180.00   0.0  0
 1TU  Var_01    C11  C10  C2   C1    71.78  30.0  2
 1TU  Var_02    C15  C11  C10  C2   -98.42  30.0  2
 1TU  Var_03    H6   C16  N14  C13  -86.24  30.0  2
 1TU  Var_04    H9   C17  C13  N14  -55.19  30.0  2

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
 1TU  plan-1  C10  0.020
 1TU  plan-1  C11  0.020
 1TU  plan-1  C13  0.020
 1TU  plan-1  C15  0.020
 1TU  plan-1  N14  0.020
 1TU  plan-1  C16  0.020
 1TU  plan-1  C17  0.020
 1TU  plan-1  N12  0.020
 1TU  plan-1  O18  0.020
 1TU  plan-2  C1   0.020
 1TU  plan-2  C2   0.020
 1TU  plan-2  C3   0.020
 1TU  plan-2  C4   0.020
 1TU  plan-2  C5   0.020
 1TU  plan-2  C6   0.020
 1TU  plan-2  C10  0.020
 1TU  plan-2  F8   0.020
 1TU  plan-2  O9   0.020
 1TU  plan-2  F7   0.020
 1TU  plan-2  H1   0.020
 1TU  plan-2  H2   0.020

