# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 05:46:10 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 2-methyl-6-prop-2-en-1-ylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(CC=C)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
 LYL  LYL  2-methyl-6-prop-2-en-1-ylphenol  ligand  23  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LYL
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
 LYL  C1    C  CR6   0   0.026  -0.6932  -0.3021  -0.3755
 LYL  C2    C  CR6   0   0.281   0.4665  -0.0606   0.3696
 LYL  C3    C  CR16  0  -0.336  -1.9206  -0.2706   0.2806
 LYL  C4    C  CH2   0  -0.603  -0.6210  -0.6054  -1.8529
 LYL  C5    C  CR6   0   0.010   0.4087   0.1860   1.7462
 LYL  C15   C  CH3   0  -0.710   1.6677   0.4321   2.5245
 LYL  O6    O  OH1   0  -0.625   1.7003  -0.0766  -0.1851
 LYL  C7    C  CR16  0  -0.257  -2.0019  -0.0231   1.6412
 LYL  C8    C  CR16  0  -0.306  -0.8364   0.1969   2.3627
 LYL  C13   C  C1    0  -0.172  -0.0636   0.5341  -2.6579
 LYL  C14   C  C2    0  -0.546   0.9788   0.4413  -3.4790
 LYL  HC3   H  HCR6  0   0.249  -2.8231  -0.4545  -0.2903
 LYL  HC41  H  HCH2  0   0.267  -0.0296  -1.5087  -2.0356
 LYL  HC42  H  HCH2  0   0.278  -1.6314  -0.8260  -2.2065
 LYL  H151  H  HCH3  0   0.241   2.3628  -0.4055   2.4493
 LYL  H152  H  HCH3  0   0.241   2.1972   1.3173   2.1673
 LYL  H153  H  HCH3  0   0.241   1.4450   0.5824   3.5799
 LYL  HO6   H  HOH1  0   0.470   1.6507  -0.0099  -1.1468
 LYL  HC7   H  HCR6  0   0.246  -2.9633  -0.0055   2.1373
 LYL  HC8   H  HCR6  0   0.246  -0.8911   0.3839   3.4288
 LYL  H13   H  H     0   0.259  -0.5623   1.4912  -2.5358
 LYL  H141  H  H     0   0.249   1.3374   1.2966  -4.0359
 LYL  H142  H  H     0   0.249   1.5028  -0.4960  -3.6327

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
 LYL  C1   C2    aromatic  1.399  0.020  1.399
 LYL  C1   C3    aromatic  1.392  0.020  1.392
 LYL  C1   C4    single    1.510  0.020  1.510
 LYL  C2   C5    aromatic  1.400  0.020  1.400
 LYL  C2   O6    single    1.353  0.020  1.353
 LYL  C3   C7    aromatic  1.385  0.020  1.385
 LYL  C3   HC3   single    0.930  0.020  1.080
 LYL  C4   C13   single    1.502  0.020  1.502
 LYL  C4   HC41  single    0.970  0.020  1.090
 LYL  C4   HC42  single    0.970  0.020  1.090
 LYL  C5   C15   single    1.500  0.020  1.500
 LYL  C5   C8    aromatic  1.389  0.020  1.389
 LYL  C15  H151  single    0.970  0.020  1.090
 LYL  C15  H152  single    0.970  0.020  1.090
 LYL  C15  H153  single    0.970  0.020  1.090
 LYL  O6   HO6   single    0.850  0.020  0.980
 LYL  C7   C8    aromatic  1.388  0.020  1.388
 LYL  C7   HC7   single    0.930  0.020  1.080
 LYL  C8   HC8   single    0.930  0.020  1.080
 LYL  C13  C14   double    1.330  0.020  1.330
 LYL  C13  H13   single    0.930  0.020  1.080
 LYL  C14  H141  single    0.930  0.020  1.080
 LYL  C14  H142  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
 LYL  C4    C1   C3    120.53  3.000
 LYL  C4    C1   C2    121.06  3.000
 LYL  C3    C1   C2    118.41  3.000
 LYL  O6    C2   C5    116.29  3.000
 LYL  O6    C2   C1    122.37  3.000
 LYL  C5    C2   C1    121.32  3.000
 LYL  HC3   C3   C7    119.93  3.000
 LYL  HC3   C3   C1    118.82  3.000
 LYL  C7    C3   C1    121.25  3.000
 LYL  HC42  C4   HC41  106.18  3.000
 LYL  HC42  C4   C13   108.83  3.000
 LYL  HC41  C4   C13   109.63  3.000
 LYL  HC42  C4   C1    108.23  3.000
 LYL  HC41  C4   C1    110.78  3.000
 LYL  C13   C4   C1    112.93  3.000
 LYL  C8    C5   C15   121.37  3.000
 LYL  C8    C5   C2    118.34  3.000
 LYL  C15   C5   C2    120.29  3.000
 LYL  H153  C15  H152  107.72  3.000
 LYL  H153  C15  H151  107.64  3.000
 LYL  H152  C15  H151  106.92  3.000
 LYL  H153  C15  C5    110.71  3.000
 LYL  H152  C15  C5    111.73  3.000
 LYL  H151  C15  C5    111.90  3.000
 LYL  HO6   O6   C2    111.15  3.000
 LYL  HC7   C7   C8    120.33  3.000
 LYL  HC7   C7   C3    120.36  3.000
 LYL  C8    C7   C3    119.31  3.000
 LYL  HC8   C8   C7    119.75  3.000
 LYL  HC8   C8   C5    118.89  3.000
 LYL  C7    C8   C5    121.36  3.000
 LYL  H13   C13  C14   119.38  3.000
 LYL  H13   C13  C4    115.96  3.000
 LYL  C14   C13  C4    124.65  3.000
 LYL  H142  C14  H141  116.75  3.000
 LYL  H142  C14  C13   121.75  3.000
 LYL  H141  C14  C13   121.49  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
 LYL  CONST_01  C8    C5   C2   C1     0.00   0.0  0
 LYL  CONST_02  C8    C7   C3   C1     0.00   0.0  0
 LYL  CONST_03  C7    C3   C1   C2     0.00   0.0  0
 LYL  CONST_04  C7    C8   C5   C2     0.00   0.0  0
 LYL  CONST_05  C5    C2   C1   C3     0.00   0.0  0
 LYL  CONST_06  C5    C8   C7   C3     0.00   0.0  0
 LYL  CONST_07  C15   C5   C2   C1   180.00   0.0  0
 LYL  CONST_08  O6    C2   C1   C3   180.00   0.0  0
 LYL  CONST_09  C5    C2   C1   C4   180.00   0.0  0
 LYL  CONST_10  C7    C3   C1   C4   180.00   0.0  0
 LYL  CONST_11  C7    C8   C5   C15  180.00   0.0  0
 LYL  CONST_12  C8    C5   C2   O6   180.00   0.0  0
 LYL  CONST_13  HC7   C7   C3   C1   180.00   0.0  0
 LYL  CONST_14  HC3   C3   C1   C2   180.00   0.0  0
 LYL  CONST_15  HC8   C8   C5   C2   180.00   0.0  0
 LYL  Var_01    C13   C4   C1   C2   -63.33  30.0  2
 LYL  Var_02    H151  C15  C5   C2   -58.60  30.0  2
 LYL  Var_03    C14   C13  C4   C1   124.94  30.0  3
 LYL  Var_04    H141  C14  C13  C4   179.93   0.0  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
 LYL  plan-1  C1    0.020
 LYL  plan-1  C2    0.020
 LYL  plan-1  C3    0.020
 LYL  plan-1  C4    0.020
 LYL  plan-1  C5    0.020
 LYL  plan-1  C15   0.020
 LYL  plan-1  O6    0.020
 LYL  plan-1  C7    0.020
 LYL  plan-1  C8    0.020
 LYL  plan-1  HC3   0.020
 LYL  plan-1  HC7   0.020
 LYL  plan-1  HC8   0.020
 LYL  plan-2  C4    0.020
 LYL  plan-2  C13   0.020
 LYL  plan-2  C14   0.020
 LYL  plan-2  H13   0.020
 LYL  plan-2  H141  0.020
 LYL  plan-2  H142  0.020

