# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:50:23 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 3-[4-(benzyloxy)phenyl]propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCc1ccc(OCc2ccccc2)cc1
#
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
 49Q  49Q  3-[4-(benzyloxy)phenyl]propan-1-ol  ligand  36  18  .  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_49Q
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
 49Q  C17  C  CR16  0  -0.263  -6.2693   0.3394  -0.5821
 49Q  C14  C  CR16  0  -0.242  -5.6438  -0.8813  -0.3542
 49Q  C15  C  CR16  0  -0.240  -5.5850   1.5210  -0.3356
 49Q  C11  C  CR16  0  -0.285  -4.3400  -0.9171   0.1170
 49Q  C12  C  CR16  0  -0.304  -4.2768   1.4813   0.1320
 49Q  C5   C  CR16  0  -0.293   2.0222  -1.0467  -0.9521
 49Q  C6   C  CR16  0  -0.298   1.9382  -0.2055   1.2720
 49Q  C2   C  CR16  0  -0.332   0.6537  -0.8864  -1.0731
 49Q  C3   C  CR16  0  -0.367   0.5609  -0.0357   1.1727
 49Q  C8   C  CR6   0   0.115   2.6950  -0.7098   0.2228
 49Q  C9   C  CR6   0   0.100  -3.6449   0.2651   0.3641
 49Q  C1   C  CR6   0   0.367  -0.0911  -0.3746  -0.0091
 49Q  C7   C  CH2   0  -0.265  -2.2287   0.2207   0.8537
 49Q  C13  C  CH2   0  -0.448   4.9139   0.4072  -0.1791
 49Q  C16  C  CH2   0  -0.141   6.4180   0.2734  -0.0470
 49Q  O18  O  OH1   0  -0.675   7.0306   1.4428  -0.5470
 49Q  O4   O  O2    0  -0.471  -1.4197  -0.2447  -0.2163
 49Q  H1   H  HCR6  0   0.258  -7.2876   0.3674  -0.9483
 49Q  H2   H  HCR6  0   0.258  -6.1746  -1.8057  -0.5414
 49Q  H3   H  HCR6  0   0.258  -6.0660   2.4747  -0.5095
 49Q  H4   H  HCR6  0   0.254  -3.8624  -1.8723   0.3008
 49Q  H5   H  HCR6  0   0.255  -3.7458   2.4068   0.3203
 49Q  H6   H  HCR6  0   0.247   2.5768  -1.4491  -1.7920
 49Q  H7   H  HCR6  0   0.248   2.4266   0.0666   2.2007
 49Q  H8   H  HCR6  0   0.258   0.1511  -1.1615  -1.9923
 49Q  H9   H  HCR6  0   0.277   0.0248   0.3608   2.0240
 49Q  H10  H  HCH2  0   0.239   4.4666  -1.0213   1.3719
 49Q  H11  H  HCH2  0   0.239   4.5280  -1.7105  -0.2375
 49Q  H12  H  HCH2  0   0.242  -1.9080   1.2168   1.1766
 49Q  H13  H  HCH2  0   0.239  -2.1392  -0.4525   1.7139
 49Q  H14  H  HCH2  0   0.228   4.6509   0.5789  -1.2274
 49Q  H15  H  HCH2  0   0.228   4.5717   1.2822   0.3818
 49Q  H16  H  HCH2  0   0.190   6.6738   0.1065   1.0082
 49Q  H17  H  HCH2  0   0.189   6.7504  -0.6186  -0.5956
 49Q  H18  H  HOH1  0   0.452   7.9819   1.3496  -0.4461
 49Q  C10  C  CH2   0  -0.514   4.1885  -0.8390   0.3300

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
 49Q  C17  C14  aromatic  1.390  0.020  1.390
 49Q  C17  C15  aromatic  1.388  0.020  1.388
 49Q  C14  C11  aromatic  1.387  0.020  1.387
 49Q  C15  C12  aromatic  1.390  0.020  1.390
 49Q  C11  C9   aromatic  1.393  0.020  1.393
 49Q  C12  C9   aromatic  1.390  0.020  1.390
 49Q  C9   C7   single    1.499  0.020  1.499
 49Q  O4   C7   single    1.420  0.020  1.420
 49Q  O4   C1   single    1.351  0.020  1.351
 49Q  C2   C1   aromatic  1.396  0.020  1.396
 49Q  C2   C5   aromatic  1.383  0.020  1.383
 49Q  C1   C3   aromatic  1.392  0.020  1.392
 49Q  C5   C8   aromatic  1.395  0.020  1.395
 49Q  C3   C6   aromatic  1.391  0.020  1.391
 49Q  C8   C6   aromatic  1.388  0.020  1.388
 49Q  C8   C10  single    1.503  0.020  1.503
 49Q  C10  C13  single    1.529  0.020  1.529
 49Q  C16  C13  single    1.516  0.020  1.516
 49Q  C16  O18  single    1.412  0.020  1.412
 49Q  C17  H1   single    0.930  0.020  1.080
 49Q  C14  H2   single    0.930  0.020  1.080
 49Q  C15  H3   single    0.930  0.020  1.080
 49Q  C11  H4   single    0.930  0.020  1.080
 49Q  C12  H5   single    0.930  0.020  1.080
 49Q  C5   H6   single    0.930  0.020  1.080
 49Q  C6   H7   single    0.930  0.020  1.080
 49Q  C2   H8   single    0.930  0.020  1.080
 49Q  C3   H9   single    0.930  0.020  1.080
 49Q  C10  H10  single    0.970  0.020  1.090
 49Q  C10  H11  single    0.970  0.020  1.090
 49Q  C7   H12  single    0.970  0.020  1.090
 49Q  C7   H13  single    0.970  0.020  1.090
 49Q  C13  H14  single    0.970  0.020  1.090
 49Q  C13  H15  single    0.970  0.020  1.090
 49Q  C16  H16  single    0.970  0.020  1.090
 49Q  C16  H17  single    0.970  0.020  1.090
 49Q  O18  H18  single    0.850  0.020  0.980

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
 49Q  H1   C17  C15  120.14  3.000
 49Q  H1   C17  C14  120.09  3.000
 49Q  C15  C17  C14  119.77  3.000
 49Q  H2   C14  C11  119.85  3.000
 49Q  H2   C14  C17  120.06  3.000
 49Q  C11  C14  C17  120.09  3.000
 49Q  H3   C15  C12  119.84  3.000
 49Q  H3   C15  C17  120.18  3.000
 49Q  C12  C15  C17  119.98  3.000
 49Q  H4   C11  C9   119.86  3.000
 49Q  H4   C11  C14  119.65  3.000
 49Q  C9   C11  C14  120.48  3.000
 49Q  H5   C12  C9   119.70  3.000
 49Q  H5   C12  C15  119.70  3.000
 49Q  C9   C12  C15  120.60  3.000
 49Q  H6   C5   C8   119.70  3.000
 49Q  H6   C5   C2   118.78  3.000
 49Q  C8   C5   C2   121.52  3.000
 49Q  H7   C6   C8   119.54  3.000
 49Q  H7   C6   C3   118.46  3.000
 49Q  C8   C6   C3   122.00  3.000
 49Q  H8   C2   C1   119.49  3.000
 49Q  H8   C2   C5   120.26  3.000
 49Q  C1   C2   C5   120.24  3.000
 49Q  H9   C3   C1   121.71  3.000
 49Q  H9   C3   C6   118.64  3.000
 49Q  C1   C3   C6   119.65  3.000
 49Q  C10  C8   C6   121.26  3.000
 49Q  C10  C8   C5   121.23  3.000
 49Q  C6   C8   C5   117.47  3.000
 49Q  C7   C9   C12  120.66  3.000
 49Q  C7   C9   C11  120.27  3.000
 49Q  C12  C9   C11  119.07  3.000
 49Q  O4   C1   C3   124.58  3.000
 49Q  C3   C1   C2   119.12  3.000
 49Q  O4   C1   C2   116.30  3.000
 49Q  H13  C7   H12  107.67  3.000
 49Q  H13  C7   O4   110.10  3.000
 49Q  H12  C7   O4   110.70  3.000
 49Q  H13  C7   C9   110.59  3.000
 49Q  H12  C7   C9   110.24  3.000
 49Q  O4   C7   C9   107.56  3.000
 49Q  H15  C13  H14  106.89  3.000
 49Q  H15  C13  C16  109.65  3.000
 49Q  H14  C13  C16  109.62  3.000
 49Q  H15  C13  C10  109.43  3.000
 49Q  H14  C13  C10  109.44  3.000
 49Q  C16  C13  C10  111.70  3.000
 49Q  H17  C16  H16  106.61  3.000
 49Q  H17  C16  O18  111.38  3.000
 49Q  H16  C16  O18  111.41  3.000
 49Q  H17  C16  C13  109.17  3.000
 49Q  H16  C16  C13  109.16  3.000
 49Q  O18  C16  C13  109.06  3.000
 49Q  H18  O18  C16  108.18  3.000
 49Q  C7   O4   C1   118.44  3.000
 49Q  H11  C10  H10  106.42  3.000
 49Q  H11  C10  C13  109.22  3.000
 49Q  H10  C10  C13  109.41  3.000
 49Q  H11  C10  C8   109.87  3.000
 49Q  H10  C10  C8   109.57  3.000
 49Q  C13  C10  C8   112.18  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
 49Q  CONST_01  C9   C11  C14  C17    0.00   0.0  0
 49Q  CONST_02  C9   C12  C15  C17    0.00   0.0  0
 49Q  CONST_03  C12  C15  C17  C14    0.00   0.0  0
 49Q  CONST_04  C12  C9   C11  C14    0.00   0.0  0
 49Q  CONST_05  C11  C14  C17  C15    0.00   0.0  0
 49Q  CONST_06  C11  C9   C12  C15    0.00   0.0  0
 49Q  CONST_07  C3   C1   C2   C5     0.00   0.0  0
 49Q  CONST_08  C3   C6   C8   C5     0.00   0.0  0
 49Q  CONST_09  C2   C1   C3   C6     0.00   0.0  0
 49Q  CONST_10  C2   C5   C8   C6     0.00   0.0  0
 49Q  CONST_11  C1   C2   C5   C8     0.00   0.0  0
 49Q  CONST_12  C1   C3   C6   C8     0.00   0.0  0
 49Q  CONST_13  C7   C9   C11  C14  180.00   0.0  0
 49Q  CONST_14  C7   C9   C12  C15  180.00   0.0  0
 49Q  CONST_15  O4   C1   C2   C5   180.00   0.0  0
 49Q  CONST_16  O4   C1   C3   C6   180.00   0.0  0
 49Q  CONST_17  C10  C8   C5   C2   180.00   0.0  0
 49Q  CONST_18  C10  C8   C6   C3   180.00   0.0  0
 49Q  CONST_19  H4   C11  C14  C17  180.00   0.0  0
 49Q  CONST_20  H5   C12  C15  C17  180.00   0.0  0
 49Q  CONST_21  H3   C15  C17  C14  180.00   0.0  0
 49Q  CONST_22  H2   C14  C17  C15  180.00   0.0  0
 49Q  CONST_23  H1   C17  C14  C11  180.00   0.0  0
 49Q  CONST_24  H7   C6   C8   C5   180.00   0.0  0
 49Q  CONST_25  H6   C5   C8   C6   180.00   0.0  0
 49Q  CONST_26  H9   C3   C1   C2   180.00   0.0  0
 49Q  CONST_27  H8   C2   C1   C3   180.00   0.0  0
 49Q  Var_01    O4   C7   C9   C11   70.15  30.0  2
 49Q  Var_02    C13  C10  C8   C5    86.34  30.0  2
 49Q  Var_03    C16  C13  C10  C8   179.15  30.0  3
 49Q  Var_04    O18  C16  C13  C10  179.26  30.0  1

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
 49Q  plan-1  C17  0.020
 49Q  plan-1  C14  0.020
 49Q  plan-1  C15  0.020
 49Q  plan-1  C11  0.020
 49Q  plan-1  C12  0.020
 49Q  plan-1  C9   0.020
 49Q  plan-1  C7   0.020
 49Q  plan-1  H1   0.020
 49Q  plan-1  H2   0.020
 49Q  plan-1  H3   0.020
 49Q  plan-1  H4   0.020
 49Q  plan-1  H5   0.020
 49Q  plan-2  C5   0.020
 49Q  plan-2  C6   0.020
 49Q  plan-2  C2   0.020
 49Q  plan-2  C3   0.020
 49Q  plan-2  C8   0.020
 49Q  plan-2  C1   0.020
 49Q  plan-2  O4   0.020
 49Q  plan-2  H6   0.020
 49Q  plan-2  H7   0.020
 49Q  plan-2  H8   0.020
 49Q  plan-2  H9   0.020
 49Q  plan-2  C10  0.020

