# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 21:38:49 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2-phenoxy-5-propylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1ccc(Oc2ccccc2)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
 PV4  PV4  '2-phenoxy-5-propylphenol '  ligand  33  17  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PV4
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
 PV4  O17   O  OH1   0  -0.624  -0.0907   2.4586   0.1048
 PV4  C6    C  CR6   0   0.326  -0.6168   1.3215  -0.3864
 PV4  C5    C  CR6   0   0.179   0.1386   0.3952  -1.1028
 PV4  O7    O  O2    0  -0.521   1.4603   0.6822  -1.3552
 PV4  C8    C  CR6   0   0.359   2.4213   0.1359  -0.5488
 PV4  C13   C  CR16  0  -0.326   3.7370   0.3078  -0.9674
 PV4  C12   C  CR16  0  -0.247   4.7718  -0.1936  -0.1946
 PV4  C11   C  CR16  0  -0.271   4.5073  -0.8688   0.9913
 PV4  C10   C  CR16  0  -0.246   3.1913  -1.0376   1.3942
 PV4  C9    C  CR16  0  -0.335   2.1403  -0.5393   0.6323
 PV4  C4    C  CR16  0  -0.286  -0.4453  -0.7638  -1.5858
 PV4  C3    C  CR16  0  -0.333  -1.7904  -1.0091  -1.3621
 PV4  C2    C  CR6   0   0.145  -2.5655  -0.0945  -0.6489
 PV4  C1    C  CR16  0  -0.412  -1.9672   1.0640  -0.1695
 PV4  C14   C  CH2   0  -0.499  -4.0184  -0.3695  -0.3790
 PV4  C15   C  CH2   0  -0.419  -4.2207  -1.3356   0.7890
 PV4  C16   C  CH3   0  -0.665  -5.6920  -1.5832   1.0895
 PV4  H17   H  HOH1  0   0.475   0.8056   2.5914  -0.2266
 PV4  H1    H  HCR6  0   0.259  -2.5536   1.7922   0.3795
 PV4  H4    H  HCR6  0   0.273   0.1574  -1.4690  -2.1450
 PV4  H13   H  HCR6  0   0.270   3.9443   0.8335  -1.8912
 PV4  H9    H  HCR6  0   0.278   1.1219  -0.6879   0.9661
 PV4  H12   H  HCR6  0   0.261   5.7930  -0.0570  -0.5259
 PV4  H11   H  HCR6  0   0.256   5.3172  -1.2576   1.5938
 PV4  H10   H  HCR6  0   0.262   2.9671  -1.5626   2.3136
 PV4  H3    H  HCR6  0   0.250  -2.2406  -1.9146  -1.7496
 PV4  H141  H  HCH2  0   0.237  -4.5346   0.5705  -0.1638
 PV4  H142  H  HCH2  0   0.238  -4.4899  -0.7820  -1.2753
 PV4  H151  H  HCH2  0   0.223  -3.7244  -2.2838   0.5620
 PV4  H152  H  HCH2  0   0.223  -3.7235  -0.9373   1.6775
 PV4  H161  H  HCH3  0   0.230  -5.8162  -2.2627   1.9332
 PV4  H162  H  HCH3  0   0.219  -6.2042  -0.6513   1.3360
 PV4  H163  H  HCH3  0   0.220  -6.2050  -2.0215   0.2316

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
 PV4  O17  C6    single    1.346  0.020  1.346
 PV4  C6   C5    aromatic  1.393  0.020  1.393
 PV4  C6   C1    aromatic  1.392  0.020  1.392
 PV4  C5   O7    single    1.376  0.020  1.376
 PV4  C5   C4    aromatic  1.385  0.020  1.385
 PV4  O7   C8    single    1.368  0.020  1.368
 PV4  C8   C13   aromatic  1.391  0.020  1.391
 PV4  C8   C9    aromatic  1.389  0.020  1.389
 PV4  C13  C12   aromatic  1.385  0.020  1.385
 PV4  C12  C11   aromatic  1.390  0.020  1.390
 PV4  C11  C10   aromatic  1.387  0.020  1.387
 PV4  C10  C9    aromatic  1.390  0.020  1.390
 PV4  C4   C3    aromatic  1.385  0.020  1.385
 PV4  C3   C2    aromatic  1.395  0.020  1.395
 PV4  C2   C1    aromatic  1.389  0.020  1.389
 PV4  C2   C14   single    1.503  0.020  1.503
 PV4  C14  C15   single    1.529  0.020  1.529
 PV4  C15  C16   single    1.522  0.020  1.522
 PV4  O17  H17   single    0.850  0.020  0.980
 PV4  C1   H1    single    0.930  0.020  1.080
 PV4  C4   H4    single    0.930  0.020  1.080
 PV4  C13  H13   single    0.930  0.020  1.080
 PV4  C9   H9    single    0.930  0.020  1.080
 PV4  C12  H12   single    0.930  0.020  1.080
 PV4  C11  H11   single    0.930  0.020  1.080
 PV4  C10  H10   single    0.930  0.020  1.080
 PV4  C3   H3    single    0.930  0.020  1.080
 PV4  C14  H141  single    0.970  0.020  1.090
 PV4  C14  H142  single    0.970  0.020  1.090
 PV4  C15  H151  single    0.970  0.020  1.090
 PV4  C15  H152  single    0.970  0.020  1.090
 PV4  C16  H161  single    0.970  0.020  1.090
 PV4  C16  H162  single    0.970  0.020  1.090
 PV4  C16  H163  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
 PV4  H17   O17  C6    110.74  3.000
 PV4  C1    C6   C5    118.89  3.000
 PV4  C1    C6   O17   118.61  3.000
 PV4  C5    C6   O17   122.51  3.000
 PV4  C4    C5   O7    121.04  3.000
 PV4  C4    C5   C6    120.47  3.000
 PV4  O7    C5   C6    118.45  3.000
 PV4  C8    O7   C5    118.90  3.000
 PV4  C9    C8   C13   120.47  3.000
 PV4  C9    C8   O7    123.58  3.000
 PV4  C13   C8   O7    115.95  3.000
 PV4  H13   C13  C12   120.56  3.000
 PV4  H13   C13  C8    119.85  3.000
 PV4  C12   C13  C8    119.59  3.000
 PV4  H12   C12  C11   120.14  3.000
 PV4  H12   C12  C13   119.23  3.000
 PV4  C11   C12  C13   120.63  3.000
 PV4  H11   C11  C10   120.34  3.000
 PV4  H11   C11  C12   120.48  3.000
 PV4  C10   C11  C12   119.18  3.000
 PV4  H10   C10  C9    118.87  3.000
 PV4  H10   C10  C11   120.16  3.000
 PV4  C9    C10  C11   120.97  3.000
 PV4  H9    C9   C10   119.55  3.000
 PV4  H9    C9   C8    121.29  3.000
 PV4  C10   C9   C8    119.15  3.000
 PV4  H4    C4   C3    120.55  3.000
 PV4  H4    C4   C5    119.36  3.000
 PV4  C3    C4   C5    120.08  3.000
 PV4  H3    C3   C2    120.01  3.000
 PV4  H3    C3   C4    119.60  3.000
 PV4  C2    C3   C4    120.39  3.000
 PV4  C14   C2   C1    120.46  3.000
 PV4  C14   C2   C3    120.59  3.000
 PV4  C1    C2   C3    118.94  3.000
 PV4  H1    C1   C2    120.13  3.000
 PV4  H1    C1   C6    118.65  3.000
 PV4  C2    C1   C6    121.23  3.000
 PV4  H142  C14  H141  106.38  3.000
 PV4  H142  C14  C15   109.31  3.000
 PV4  H141  C14  C15   109.28  3.000
 PV4  H142  C14  C2    109.79  3.000
 PV4  H141  C14  C2    109.53  3.000
 PV4  C15   C14  C2    112.37  3.000
 PV4  H152  C15  H151  106.14  3.000
 PV4  H152  C15  C16   109.78  3.000
 PV4  H151  C15  C16   109.79  3.000
 PV4  H152  C15  C14   109.29  3.000
 PV4  H151  C15  C14   109.21  3.000
 PV4  C16   C15  C14   112.42  3.000
 PV4  H163  C16  H162  107.44  3.000
 PV4  H163  C16  H161  107.72  3.000
 PV4  H162  C16  H161  107.69  3.000
 PV4  H163  C16  C15   111.38  3.000
 PV4  H162  C16  C15   111.06  3.000
 PV4  H161  C16  C15   111.36  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
 PV4  CONST_01  C3    C4   C5   C6      0.00   0.0  0
 PV4  CONST_02  C3    C2   C1   C6      0.00   0.0  0
 PV4  CONST_03  C2    C1   C6   C5      0.00   0.0  0
 PV4  CONST_04  C2    C3   C4   C5      0.00   0.0  0
 PV4  CONST_05  C11   C12  C13  C8      0.00   0.0  0
 PV4  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 PV4  CONST_07  C10   C9   C8   C13     0.00   0.0  0
 PV4  CONST_08  C10   C11  C12  C13     0.00   0.0  0
 PV4  CONST_09  C9    C8   C13  C12     0.00   0.0  0
 PV4  CONST_10  C9    C10  C11  C12     0.00   0.0  0
 PV4  CONST_11  C1    C6   C5   C4      0.00   0.0  0
 PV4  CONST_12  C1    C2   C3   C4      0.00   0.0  0
 PV4  CONST_13  C4    C5   C6   O17   180.00   0.0  0
 PV4  CONST_14  C2    C1   C6   O17   180.00   0.0  0
 PV4  CONST_15  C14   C2   C1   C6    180.00   0.0  0
 PV4  CONST_16  C1    C6   C5   O7    180.00   0.0  0
 PV4  CONST_17  C3    C4   C5   O7    180.00   0.0  0
 PV4  CONST_18  C12   C13  C8   O7    180.00   0.0  0
 PV4  CONST_19  C10   C9   C8   O7    180.00   0.0  0
 PV4  CONST_20  C14   C2   C3   C4    180.00   0.0  0
 PV4  CONST_21  H4    C4   C5   C6    180.00   0.0  0
 PV4  CONST_22  H1    C1   C6   C5    180.00   0.0  0
 PV4  CONST_23  H3    C3   C4   C5    180.00   0.0  0
 PV4  CONST_24  H12   C12  C13  C8    180.00   0.0  0
 PV4  CONST_25  H10   C10  C9   C8    180.00   0.0  0
 PV4  CONST_26  H9    C9   C8   C13   180.00   0.0  0
 PV4  CONST_27  H11   C11  C12  C13   180.00   0.0  0
 PV4  CONST_28  H13   C13  C12  C11   180.00   0.0  0
 PV4  Var_01    C13   C8   O7   C5    171.19  30.0  2
 PV4  Var_02    C4    C5   O7   C8    -83.75  30.0  2
 PV4  Var_03    C15   C14  C2   C3     79.59  30.0  2
 PV4  Var_04    C16   C15  C14  C2    178.32  30.0  3
 PV4  Var_05    H161  C16  C15  C14  -179.20  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
 PV4  plan-1  O17  0.020
 PV4  plan-1  C6   0.020
 PV4  plan-1  C5   0.020
 PV4  plan-1  O7   0.020
 PV4  plan-1  C4   0.020
 PV4  plan-1  C3   0.020
 PV4  plan-1  C2   0.020
 PV4  plan-1  C1   0.020
 PV4  plan-1  C14  0.020
 PV4  plan-1  H1   0.020
 PV4  plan-1  H4   0.020
 PV4  plan-1  H3   0.020
 PV4  plan-2  O7   0.020
 PV4  plan-2  C8   0.020
 PV4  plan-2  C13  0.020
 PV4  plan-2  C12  0.020
 PV4  plan-2  C11  0.020
 PV4  plan-2  C10  0.020
 PV4  plan-2  C9   0.020
 PV4  plan-2  H13  0.020
 PV4  plan-2  H9   0.020
 PV4  plan-2  H12  0.020
 PV4  plan-2  H11  0.020
 PV4  plan-2  H10  0.020

