# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:48:12 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 1-(3,4,5-trihydroxyphenyl)hexan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)c1cc(O)c(O)c(O)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
 3N0  3N0  1-(3,4,5-trihydroxyphenyl)hexan-1-one  ligand  32  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3N0
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
 3N0  C1   C  C     0   0.378   0.6672   0.8782   0.0642
 3N0  C2   C  CR6   0  -0.007  -0.7288   0.3687   0.1052
 3N0  C3   C  CR16  0  -0.463  -1.0178  -0.9950   0.1013
 3N0  C4   C  CR6   0   0.323  -2.3320  -1.4367   0.1387
 3N0  C5   C  CR6   0   0.220  -3.3785  -0.5138   0.1823
 3N0  C6   C  CR6   0   0.292  -3.0841   0.8527   0.1868
 3N0  C7   C  CR16  0  -0.427  -1.7731   1.2909   0.1479
 3N0  C11  C  CH2   0  -0.587   1.8015  -0.1182   0.0493
 3N0  C12  C  CH2   0  -0.410   3.1838   0.5132  -0.0024
 3N0  O8   O  OH1   0  -0.627  -2.6818  -2.7381   0.1356
 3N0  O9   O  OH1   0  -0.616  -4.6373  -0.9828   0.2174
 3N0  O10  O  OH1   0  -0.644  -4.1543   1.6763   0.2302
 3N0  C13  C  CH2   0  -0.410   4.2928  -0.5311  -0.0063
 3N0  C14  C  CH2   0  -0.420   5.6849   0.0878  -0.0505
 3N0  C15  C  CH3   0  -0.663   6.7954  -0.9530  -0.0516
 3N0  O16  O  O     0  -0.408   0.8820   2.0740   0.0471
 3N0  H1   H  HCR6  0   0.277  -0.2260  -1.7324   0.0699
 3N0  H2   H  HCR6  0   0.273  -1.5641   2.3539   0.1510
 3N0  H3   H  HCH2  0   0.267   1.7114  -0.7563   0.9358
 3N0  H4   H  HCH2  0   0.266   1.6622  -0.7943  -0.8016
 3N0  H5   H  HCH2  0   0.221   3.2725   1.1395  -0.8940
 3N0  H6   H  HCH2  0   0.221   3.3176   1.1795   0.8538
 3N0  H7   H  HOH1  0   0.477  -1.8959  -3.2942   0.0937
 3N0  H8   H  HOH1  0   0.477  -5.2670  -0.2524   0.2460
 3N0  H9   H  HOH1  0   0.484  -3.8775   2.5992   0.2362
 3N0  H10  H  HCH2  0   0.210   4.2054  -1.1638   0.8841
 3N0  H11  H  HCH2  0   0.210   4.1658  -1.1995  -0.8652
 3N0  H12  H  HCH2  0   0.212   5.7709   0.7189  -0.9407
 3N0  H13  H  HCH2  0   0.211   5.8084   0.7574   0.8065
 3N0  H14  H  HCH3  0   0.216   6.7500  -1.5775   0.8425
 3N0  H15  H  HCH3  0   0.216   6.7162  -1.6120  -0.9180
 3N0  H16  H  HCH3  0   0.226   7.7813  -0.4878  -0.0795

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
 3N0  O8   C4   single    1.348  0.020  1.348
 3N0  C12  C11  single    1.521  0.020  1.521
 3N0  C12  C13  single    1.523  0.020  1.523
 3N0  C3   C4   aromatic  1.387  0.020  1.387
 3N0  C3   C2   aromatic  1.394  0.020  1.394
 3N0  C4   C5   aromatic  1.396  0.020  1.396
 3N0  C11  C1   single    1.510  0.020  1.510
 3N0  C13  C14  single    1.524  0.020  1.524
 3N0  C1   C2   single    1.487  0.020  1.487
 3N0  C1   O16  double    1.215  0.020  1.215
 3N0  C2   C7   aromatic  1.394  0.020  1.394
 3N0  C5   O9   single    1.344  0.020  1.344
 3N0  C5   C6   aromatic  1.398  0.020  1.398
 3N0  C14  C15  single    1.522  0.020  1.522
 3N0  C7   C6   aromatic  1.383  0.020  1.383
 3N0  C6   O10  single    1.351  0.020  1.351
 3N0  C3   H1   single    0.930  0.020  1.080
 3N0  C7   H2   single    0.930  0.020  1.080
 3N0  C11  H3   single    0.970  0.020  1.090
 3N0  C11  H4   single    0.970  0.020  1.090
 3N0  C12  H5   single    0.970  0.020  1.090
 3N0  C12  H6   single    0.970  0.020  1.090
 3N0  O8   H7   single    0.850  0.020  0.980
 3N0  O9   H8   single    0.850  0.020  0.980
 3N0  O10  H9   single    0.850  0.020  0.980
 3N0  C13  H10  single    0.970  0.020  1.090
 3N0  C13  H11  single    0.970  0.020  1.090
 3N0  C14  H12  single    0.970  0.020  1.090
 3N0  C14  H13  single    0.970  0.020  1.090
 3N0  C15  H14  single    0.970  0.020  1.090
 3N0  C15  H15  single    0.970  0.020  1.090
 3N0  C15  H16  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
 3N0  O16  C1   C11  121.10  3.000
 3N0  O16  C1   C2   120.24  3.000
 3N0  C11  C1   C2   118.66  3.000
 3N0  C7   C2   C3   119.47  3.000
 3N0  C7   C2   C1   118.53  3.000
 3N0  C3   C2   C1   122.00  3.000
 3N0  H1   C3   C4   118.49  3.000
 3N0  H1   C3   C2   120.98  3.000
 3N0  C4   C3   C2   120.53  3.000
 3N0  O8   C4   C5   116.36  3.000
 3N0  C5   C4   C3   120.04  3.000
 3N0  O8   C4   C3   123.60  3.000
 3N0  O9   C5   C6   122.57  3.000
 3N0  C6   C5   C4   119.24  3.000
 3N0  O9   C5   C4   118.18  3.000
 3N0  O10  C6   C7   123.96  3.000
 3N0  O10  C6   C5   115.42  3.000
 3N0  C7   C6   C5   120.62  3.000
 3N0  H2   C7   C6   119.59  3.000
 3N0  H2   C7   C2   120.32  3.000
 3N0  C6   C7   C2   120.10  3.000
 3N0  H4   C11  H3   104.98  3.000
 3N0  H4   C11  C12  110.20  3.000
 3N0  H3   C11  C12  110.11  3.000
 3N0  H4   C11  C1   108.63  3.000
 3N0  H3   C11  C1   108.33  3.000
 3N0  C12  C11  C1   114.16  3.000
 3N0  H6   C12  H5   106.24  3.000
 3N0  H6   C12  C13  109.32  3.000
 3N0  H5   C12  C13  109.36  3.000
 3N0  H6   C12  C11  109.74  3.000
 3N0  H5   C12  C11  109.84  3.000
 3N0  C13  C12  C11  112.17  3.000
 3N0  H7   O8   C4   110.22  3.000
 3N0  H8   O9   C5   110.36  3.000
 3N0  H9   O10  C6   110.89  3.000
 3N0  H11  C13  H10  105.99  3.000
 3N0  H11  C13  C14  109.32  3.000
 3N0  H10  C13  C14  109.32  3.000
 3N0  H11  C13  C12  109.62  3.000
 3N0  H10  C13  C12  109.61  3.000
 3N0  C14  C13  C12  112.74  3.000
 3N0  H13  C14  H12  105.97  3.000
 3N0  H13  C14  C15  109.67  3.000
 3N0  H12  C14  C15  109.66  3.000
 3N0  H13  C14  C13  109.20  3.000
 3N0  H12  C14  C13  109.24  3.000
 3N0  C15  C14  C13  112.87  3.000
 3N0  H16  C15  H15  107.63  3.000
 3N0  H16  C15  H14  107.62  3.000
 3N0  H15  C15  H14  107.56  3.000
 3N0  H16  C15  C14  111.59  3.000
 3N0  H15  C15  C14  111.13  3.000
 3N0  H14  C15  C14  111.12  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
 3N0  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 3N0  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 3N0  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 3N0  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 3N0  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 3N0  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 3N0  CONST_07  C4   C3   C2   C1    180.00   0.0  0
 3N0  CONST_08  C6   C7   C2   C1    180.00   0.0  0
 3N0  CONST_09  O8   C4   C3   C2    180.00   0.0  0
 3N0  CONST_10  O10  C6   C7   C2    180.00   0.0  0
 3N0  CONST_11  O9   C5   C4   C3    180.00   0.0  0
 3N0  CONST_12  O10  C6   C5   C4    180.00   0.0  0
 3N0  CONST_13  O8   C4   C5   C6    180.00   0.0  0
 3N0  CONST_14  O9   C5   C6   C7    180.00   0.0  0
 3N0  CONST_15  H2   C7   C2   C3    180.00   0.0  0
 3N0  CONST_16  H1   C3   C4   C5    180.00   0.0  0
 3N0  Var_01    C11  C1   C2   C3     -1.39  30.0  2
 3N0  Var_02    C12  C11  C1   C2    179.61  30.0  2
 3N0  Var_03    C13  C12  C11  C1    179.62  30.0  2
 3N0  Var_04    C14  C13  C12  C11  -179.70  30.0  3
 3N0  Var_05    C15  C14  C13  C12   179.88  30.0  3
 3N0  Var_06    H14  C15  C14  C13   -59.66  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
 3N0  plan-1  C1   0.020
 3N0  plan-1  C2   0.020
 3N0  plan-1  C3   0.020
 3N0  plan-1  C4   0.020
 3N0  plan-1  C5   0.020
 3N0  plan-1  C6   0.020
 3N0  plan-1  C7   0.020
 3N0  plan-1  O8   0.020
 3N0  plan-1  O9   0.020
 3N0  plan-1  O10  0.020
 3N0  plan-1  H1   0.020
 3N0  plan-1  H2   0.020
 3N0  plan-2  C1   0.020
 3N0  plan-2  C2   0.020
 3N0  plan-2  C11  0.020
 3N0  plan-2  O16  0.020

