# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:59:39 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC1=C(I)C(=O)c2ccccc2N1O
#
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
 IHQ  IHQ  2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one  ligand  40  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IHQ
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
 IHQ  C1   C  CR16  0  -0.289   4.5736   0.9415   0.8286
 IHQ  C13  C  CH2   0  -0.536  -0.7633   0.4810  -1.1230
 IHQ  C2   C  CR16  0  -0.250   5.1921   2.1669   0.7516
 IHQ  C3   C  CR16  0  -0.246   4.5015   3.2536   0.2063
 IHQ  C4   C  CR16  0  -0.308   3.2119   3.1178  -0.2555
 IHQ  C5   C  CR66  0   0.381   2.5846   1.8667  -0.1745
 IHQ  C6   C  CR66  0  -0.131   3.2623   0.7680   0.3671
 IHQ  C7   C  CR6   0   0.512   2.6212  -0.5468   0.4604
 IHQ  C8   C  CR6   0  -0.565   1.2820  -0.5916  -0.0690
 IHQ  C9   C  CR6   0   0.441   0.6406   0.4970  -0.6018
 IHQ  I20  I  I     0   0.059   0.3545  -2.4688   0.0662
 IHQ  N10  N  NR6   0  -0.324   1.2935   1.6868  -0.6172
 IHQ  O11  O  OH1   0  -0.512   0.6829   2.7576  -1.1876
 IHQ  O12  O  O     0  -0.454   3.1937  -1.5156   0.9507
 IHQ  H1   H  HCR6  0   0.268   5.0932   0.0908   1.2481
 IHQ  H2   H  HCH2  0   0.285  -0.8619   1.1762  -1.9554
 IHQ  H3   H  HCH2  0   0.272  -0.9829  -0.5082  -1.5201
 IHQ  H5   H  HCR6  0   0.266   6.2042   2.2935   1.1110
 IHQ  H6   H  HCR6  0   0.274   4.9817   4.2210   0.1425
 IHQ  H7   H  HCR6  0   0.286   2.7014   3.9718  -0.6744
 IHQ  H8   H  HOH1  0   0.495   0.2356   3.2401  -0.4753
 IHQ  C10  C  CH2   0  -0.422  -1.7758   0.8330  -0.0276
 IHQ  C11  C  CH2   0  -0.416  -3.2051   0.8073  -0.5525
 IHQ  C12  C  CH2   0  -0.414  -4.2302   1.1776   0.5115
 IHQ  C14  C  CH2   0  -0.407  -5.6624   1.1667  -0.0086
 IHQ  C15  C  CH2   0  -0.418  -6.6887   1.5551   1.0485
 IHQ  C16  C  CH3   0  -0.662  -8.1173   1.5402   0.5223
 IHQ  H4   H  HCH2  0   0.237  -1.6750   0.1292   0.8037
 IHQ  H9   H  HCH2  0   0.230  -1.5548   1.8238   0.3802
 IHQ  H10  H  HCH2  0   0.218  -3.2917   1.4976  -1.3981
 IHQ  H11  H  HCH2  0   0.218  -3.4293  -0.1900  -0.9454
 IHQ  H12  H  HCH2  0   0.211  -4.1457   0.4848   1.3558
 IHQ  H13  H  HCH2  0   0.210  -3.9952   2.1714   0.9076
 IHQ  H14  H  HCH2  0   0.207  -5.7437   1.8511  -0.8602
 IHQ  H15  H  HCH2  0   0.208  -5.9018   0.1701  -0.3958
 IHQ  H16  H  HCH2  0   0.210  -6.6082   0.8722   1.9001
 IHQ  H17  H  HCH2  0   0.210  -6.4504   2.5509   1.4348
 IHQ  H18  H  HCH3  0   0.216  -8.3952   0.5470   0.1645
 IHQ  H19  H  HCH3  0   0.226  -8.8315   1.8234   1.2967
 IHQ  H20  H  HCH3  0   0.215  -8.2411   2.2356  -0.3100

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
 IHQ  O11  N10  single    1.358  0.020  1.358
 IHQ  C13  C9   single    1.498  0.020  1.498
 IHQ  N10  C9   single    1.357  0.020  1.357
 IHQ  N10  C5   single    1.377  0.020  1.377
 IHQ  C9   C8   double    1.371  0.020  1.371
 IHQ  C4   C5   aromatic  1.402  0.020  1.402
 IHQ  C4   C3   aromatic  1.377  0.020  1.377
 IHQ  C5   C6   aromatic  1.400  0.020  1.400
 IHQ  C3   C2   aromatic  1.398  0.020  1.398
 IHQ  C8   I20  single    2.098  0.020  2.098
 IHQ  C8   C7   single    1.441  0.020  1.441
 IHQ  C6   C7   single    1.466  0.020  1.466
 IHQ  C6   C1   aromatic  1.401  0.020  1.401
 IHQ  C7   O12  double    1.227  0.020  1.227
 IHQ  C2   C1   aromatic  1.375  0.020  1.375
 IHQ  C1   H1   single    0.930  0.020  1.080
 IHQ  C13  H2   single    0.970  0.020  1.090
 IHQ  C13  H3   single    0.970  0.020  1.090
 IHQ  C2   H5   single    0.930  0.020  1.080
 IHQ  C3   H6   single    0.930  0.020  1.080
 IHQ  C4   H7   single    0.930  0.020  1.080
 IHQ  O11  H8   single    0.850  0.020  0.980
 IHQ  C13  C10  single    1.533  0.020  1.533
 IHQ  C10  C11  single    1.523  0.020  1.523
 IHQ  C11  C12  single    1.523  0.020  1.523
 IHQ  C12  C14  single    1.524  0.020  1.524
 IHQ  C14  C15  single    1.524  0.020  1.524
 IHQ  C15  C16  single    1.523  0.020  1.523
 IHQ  C10  H4   single    0.970  0.020  1.090
 IHQ  C10  H9   single    0.970  0.020  1.090
 IHQ  C11  H10  single    0.970  0.020  1.090
 IHQ  C11  H11  single    0.970  0.020  1.090
 IHQ  C12  H12  single    0.970  0.020  1.090
 IHQ  C12  H13  single    0.970  0.020  1.090
 IHQ  C14  H14  single    0.970  0.020  1.090
 IHQ  C14  H15  single    0.970  0.020  1.090
 IHQ  C15  H16  single    0.970  0.020  1.090
 IHQ  C15  H17  single    0.970  0.020  1.090
 IHQ  C16  H18  single    0.970  0.020  1.090
 IHQ  C16  H19  single    0.970  0.020  1.090
 IHQ  C16  H20  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
 IHQ  H1   C1   C6   118.69  3.000
 IHQ  H1   C1   C2   120.44  3.000
 IHQ  C6   C1   C2   120.86  3.000
 IHQ  C10  C13  H3   109.64  3.000
 IHQ  C10  C13  H2   109.87  3.000
 IHQ  H3   C13  H2   106.45  3.000
 IHQ  C10  C13  C9   111.60  3.000
 IHQ  H3   C13  C9   109.02  3.000
 IHQ  H2   C13  C9   110.13  3.000
 IHQ  H5   C2   C3   120.06  3.000
 IHQ  H5   C2   C1   120.45  3.000
 IHQ  C3   C2   C1   119.49  3.000
 IHQ  H6   C3   C4   118.96  3.000
 IHQ  H6   C3   C2   119.91  3.000
 IHQ  C4   C3   C2   121.13  3.000
 IHQ  H7   C4   C5   121.12  3.000
 IHQ  H7   C4   C3   119.68  3.000
 IHQ  C5   C4   C3   119.20  3.000
 IHQ  N10  C5   C6   118.41  3.000
 IHQ  C6   C5   C4   120.41  3.000
 IHQ  N10  C5   C4   121.18  3.000
 IHQ  C7   C6   C5   121.13  3.000
 IHQ  C7   C6   C1   119.96  3.000
 IHQ  C5   C6   C1   118.91  3.000
 IHQ  O12  C7   C8   123.76  3.000
 IHQ  O12  C7   C6   121.97  3.000
 IHQ  C8   C7   C6   114.27  3.000
 IHQ  I20  C8   C9   121.90  3.000
 IHQ  I20  C8   C7   114.52  3.000
 IHQ  C9   C8   C7   123.56  3.000
 IHQ  N10  C9   C8   118.38  3.000
 IHQ  C8   C9   C13  124.42  3.000
 IHQ  N10  C9   C13  117.15  3.000
 IHQ  O11  N10  C9   118.66  3.000
 IHQ  C9   N10  C5   124.20  3.000
 IHQ  O11  N10  C5   116.98  3.000
 IHQ  H8   O11  N10  106.93  3.000
 IHQ  H9   C10  H4   106.31  3.000
 IHQ  H9   C10  C11  109.48  3.000
 IHQ  H4   C10  C11  109.73  3.000
 IHQ  H9   C10  C13  109.94  3.000
 IHQ  H4   C10  C13  109.54  3.000
 IHQ  C11  C10  C13  111.70  3.000
 IHQ  H11  C11  H10  106.32  3.000
 IHQ  H11  C11  C12  109.52  3.000
 IHQ  H10  C11  C12  109.44  3.000
 IHQ  H11  C11  C10  109.34  3.000
 IHQ  H10  C11  C10  109.26  3.000
 IHQ  C12  C11  C10  112.75  3.000
 IHQ  H13  C12  H12  106.17  3.000
 IHQ  H13  C12  C14  109.36  3.000
 IHQ  H12  C12  C14  109.33  3.000
 IHQ  H13  C12  C11  109.19  3.000
 IHQ  H12  C12  C11  109.44  3.000
 IHQ  C14  C12  C11  113.10  3.000
 IHQ  H15  C14  H14  106.10  3.000
 IHQ  H15  C14  C15  109.26  3.000
 IHQ  H14  C14  C15  109.27  3.000
 IHQ  H15  C14  C12  109.43  3.000
 IHQ  H14  C14  C12  109.31  3.000
 IHQ  C15  C14  C12  113.23  3.000
 IHQ  H17  C15  H16  106.09  3.000
 IHQ  H17  C15  C16  109.58  3.000
 IHQ  H16  C15  C16  109.38  3.000
 IHQ  H17  C15  C14  109.28  3.000
 IHQ  H16  C15  C14  109.34  3.000
 IHQ  C16  C15  C14  112.94  3.000
 IHQ  H20  C16  H19  107.56  3.000
 IHQ  H20  C16  H18  107.51  3.000
 IHQ  H19  C16  H18  107.59  3.000
 IHQ  H20  C16  C15  111.33  3.000
 IHQ  H19  C16  C15  111.50  3.000
 IHQ  H18  C16  C15  111.16  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
 IHQ  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 IHQ  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 IHQ  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 IHQ  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 IHQ  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 IHQ  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 IHQ  CONST_07  H6   C3   C2   C1    180.00   0.0  0
 IHQ  CONST_08  H7   C4   C3   C2    180.00   0.0  0
 IHQ  CONST_09  H1   C1   C2   C3    180.00   0.0  0
 IHQ  CONST_10  H5   C2   C3   C4    180.00   0.0  0
 IHQ  Var_01    C10  C13  C9   C8     90.42  30.0  2
 IHQ  Var_02    C11  C10  C13  C9   -179.57  30.0  3
 IHQ  Var_03    C12  C11  C10  C13  -179.00  30.0  3
 IHQ  Var_04    C14  C12  C11  C10   179.48  30.0  3
 IHQ  Var_05    C15  C14  C12  C11  -179.22  30.0  3
 IHQ  Var_06    C16  C15  C14  C12  -179.92  30.0  3
 IHQ  Var_07    H18  C16  C15  C14    60.07  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
 IHQ  plan-1  C1   0.020
 IHQ  plan-1  C13  0.020
 IHQ  plan-1  C2   0.020
 IHQ  plan-1  C3   0.020
 IHQ  plan-1  C4   0.020
 IHQ  plan-1  C5   0.020
 IHQ  plan-1  C6   0.020
 IHQ  plan-1  C7   0.020
 IHQ  plan-1  C8   0.020
 IHQ  plan-1  C9   0.020
 IHQ  plan-1  I20  0.020
 IHQ  plan-1  N10  0.020
 IHQ  plan-1  O11  0.020
 IHQ  plan-1  O12  0.020
 IHQ  plan-1  H1   0.020
 IHQ  plan-1  H5   0.020
 IHQ  plan-1  H6   0.020
 IHQ  plan-1  H7   0.020

