# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:34:37 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-prop-2-en-1-ylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1CC=C
#
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
 2LP  2LP  '2-prop-2-en-1-ylphenol   '  ligand  20  10  .  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_2LP
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
 2LP  C1    C  CR6   0   0.016  -0.4424  -0.3600   0.0531
 2LP  C2    C  CR6   0   0.316   0.8269   0.0411   0.4910
 2LP  C3    C  CR16  0  -0.316  -1.4742  -0.4088   0.9859
 2LP  C4    C  CH2   0  -0.598  -0.6893  -0.7418  -1.3859
 2LP  C5    C  CR16  0  -0.332   1.0392   0.3616   1.8295
 2LP  O6    O  OH1   0  -0.633   1.8950   0.1145  -0.3345
 2LP  C7    C  CR16  0  -0.267  -1.2712  -0.0901   2.3209
 2LP  C8    C  CR16  0  -0.260  -0.0038   0.2906   2.7396
 2LP  C13   C  C1    0  -0.174  -0.4521   0.3951  -2.3385
 2LP  C14   C  C2    0  -0.545   0.3758   0.3499  -3.3785
 2LP  HC3   H  HCR6  0   0.253  -2.4593  -0.7124   0.6513
 2LP  HC41  H  HCH2  0   0.268  -0.0726  -1.5998  -1.6734
 2LP  HC42  H  HCH2  0   0.278  -1.7281  -1.0680  -1.4789
 2LP  HC5   H  HCR6  0   0.260   2.0280   0.6663   2.1499
 2LP  HO6   H  HOH1  0   0.470   1.6199   0.1335  -1.2601
 2LP  HC7   H  HCR6  0   0.251  -2.0907  -0.1417   3.0250
 2LP  HC8   H  HCR6  0   0.255   0.1779   0.5404   3.7770
 2LP  H13   H  H     0   0.260  -1.0036   1.3083  -2.1339
 2LP  H141  H  H     0   0.249   0.5092   1.2013  -4.0324
 2LP  H142  H  H     0   0.249   0.9416  -0.5437  -3.6188

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
 2LP  C1   C2    aromatic  1.401  0.020  1.401
 2LP  C1   C3    aromatic  1.392  0.020  1.392
 2LP  C1   C4    single    1.509  0.020  1.509
 2LP  C2   C5    aromatic  1.393  0.020  1.393
 2LP  C2   O6    single    1.352  0.020  1.352
 2LP  C3   C7    aromatic  1.387  0.020  1.387
 2LP  C3   HC3   single    0.930  0.020  1.080
 2LP  C4   C13   single    1.502  0.020  1.502
 2LP  C4   HC41  single    0.970  0.020  1.090
 2LP  C4   HC42  single    0.970  0.020  1.090
 2LP  C5   C8    aromatic  1.386  0.020  1.386
 2LP  C5   HC5   single    0.930  0.020  1.080
 2LP  O6   HO6   single    0.850  0.020  0.980
 2LP  C7   C8    aromatic  1.388  0.020  1.388
 2LP  C7   HC7   single    0.930  0.020  1.080
 2LP  C8   HC8   single    0.930  0.020  1.080
 2LP  C13  C14   double    1.330  0.020  1.330
 2LP  C13  H13   single    0.930  0.020  1.080
 2LP  C14  H141  single    0.930  0.020  1.080
 2LP  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
 2LP  C4    C1   C3    120.59  3.000
 2LP  C4    C1   C2    121.24  3.000
 2LP  C3    C1   C2    118.17  3.000
 2LP  O6    C2   C5    117.00  3.000
 2LP  O6    C2   C1    122.70  3.000
 2LP  C5    C2   C1    120.28  3.000
 2LP  HC3   C3   C7    119.63  3.000
 2LP  HC3   C3   C1    118.47  3.000
 2LP  C7    C3   C1    121.90  3.000
 2LP  HC42  C4   HC41  106.20  3.000
 2LP  HC42  C4   C13   108.79  3.000
 2LP  HC41  C4   C13   109.73  3.000
 2LP  HC42  C4   C1    108.19  3.000
 2LP  HC41  C4   C1    110.89  3.000
 2LP  C13   C4   C1    112.80  3.000
 2LP  HC5   C5   C8    120.47  3.000
 2LP  HC5   C5   C2    119.22  3.000
 2LP  C8    C5   C2    120.30  3.000
 2LP  HO6   O6   C2    111.18  3.000
 2LP  HC7   C7   C8    120.56  3.000
 2LP  HC7   C7   C3    120.30  3.000
 2LP  C8    C7   C3    119.13  3.000
 2LP  HC8   C8   C7    120.37  3.000
 2LP  HC8   C8   C5    119.42  3.000
 2LP  C7    C8   C5    120.21  3.000
 2LP  H13   C13  C14   119.47  3.000
 2LP  H13   C13  C4    115.89  3.000
 2LP  C14   C13  C4    124.65  3.000
 2LP  H142  C14  H141  116.76  3.000
 2LP  H142  C14  C13   121.73  3.000
 2LP  H141  C14  C13   121.51  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
 2LP  CONST_01  C8    C5   C2   C1     0.00   0.0  0
 2LP  CONST_02  C8    C7   C3   C1     0.00   0.0  0
 2LP  CONST_03  C7    C3   C1   C2     0.00   0.0  0
 2LP  CONST_04  C7    C8   C5   C2     0.00   0.0  0
 2LP  CONST_05  C5    C2   C1   C3     0.00   0.0  0
 2LP  CONST_06  C5    C8   C7   C3     0.00   0.0  0
 2LP  CONST_07  O6    C2   C1   C3   180.00   0.0  0
 2LP  CONST_08  C5    C2   C1   C4   180.00   0.0  0
 2LP  CONST_09  C7    C3   C1   C4   180.00   0.0  0
 2LP  CONST_10  C8    C5   C2   O6   180.00   0.0  0
 2LP  CONST_11  HC5   C5   C2   C1   180.00   0.0  0
 2LP  CONST_12  HC7   C7   C3   C1   180.00   0.0  0
 2LP  CONST_13  HC3   C3   C1   C2   180.00   0.0  0
 2LP  CONST_14  HC8   C8   C5   C2   180.00   0.0  0
 2LP  Var_01    C13   C4   C1   C2   -62.63  30.0  2
 2LP  Var_02    C14   C13  C4   C1   124.73  30.0  3
 2LP  Var_03    H141  C14  C13  C4  -179.91   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
 2LP  plan-1  C1    0.020
 2LP  plan-1  C2    0.020
 2LP  plan-1  C3    0.020
 2LP  plan-1  C4    0.020
 2LP  plan-1  C5    0.020
 2LP  plan-1  O6    0.020
 2LP  plan-1  C7    0.020
 2LP  plan-1  C8    0.020
 2LP  plan-1  HC3   0.020
 2LP  plan-1  HC5   0.020
 2LP  plan-1  HC7   0.020
 2LP  plan-1  HC8   0.020
 2LP  plan-2  C4    0.020
 2LP  plan-2  C13   0.020
 2LP  plan-2  C14   0.020
 2LP  plan-2  H13   0.020
 2LP  plan-2  H141  0.020
 2LP  plan-2  H142  0.020

