# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 18:59:49 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 5-pentyl-2-phenoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1ccc(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
 5PP  5PP  '5-pentyl-2-phenoxyphenol '  ligand  39  19  .  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_5PP
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
 5PP  O17   O  OH1   0  -0.624  -1.1099   2.5479  -0.5096
 5PP  C6    C  CR6   0   0.325  -0.4838   1.6608   0.2857
 5PP  C5    C  CR6   0   0.176  -1.1793   0.7601   1.0906
 5PP  O7    O  O2    0  -0.521  -2.5544   0.8063   1.0849
 5PP  C8    C  CR6   0   0.360  -3.2379  -0.1241   0.3495
 5PP  C13   C  CR16  0  -0.326  -4.6117  -0.1810   0.5595
 5PP  C12   C  CR16  0  -0.247  -5.3766  -1.0855  -0.1600
 5PP  C11   C  CR16  0  -0.271  -4.7831  -1.9363  -1.0851
 5PP  C10   C  CR16  0  -0.246  -3.4125  -1.8690  -1.2846
 5PP  C9    C  CR16  0  -0.333  -2.6303  -0.9665  -0.5730
 5PP  C4    C  CR16  0  -0.284  -0.4969  -0.1349   1.8965
 5PP  C3    C  CR16  0  -0.335   0.8886  -0.1452   1.9024
 5PP  C2    C  CR6   0   0.145   1.6049   0.7418   1.0994
 5PP  C1    C  CR16  0  -0.408   0.9074   1.6421   0.3027
 5PP  C14   C  CH2   0  -0.508   3.1058   0.6897   1.0525
 5PP  C15   C  CH2   0  -0.410   3.6102  -0.3308   0.0301
 5PP  C16   C  CH2   0  -0.412   5.1300  -0.4054  -0.0283
 5PP  C17   C  CH2   0  -0.420   5.6375  -1.4248  -1.0410
 5PP  C18   C  CH3   0  -0.662   7.1570  -1.4994  -1.0961
 5PP  H17   H  HOH1  0   0.474  -2.0602   2.5383  -0.3436
 5PP  H13   H  HCR6  0   0.270  -5.0742   0.4793   1.2826
 5PP  H12   H  HCR6  0   0.261  -6.4448  -1.1270   0.0096
 5PP  H11   H  HCR6  0   0.256  -5.3837  -2.6433  -1.6412
 5PP  H10   H  HCR6  0   0.262  -2.9348  -2.5228  -2.0029
 5PP  H9    H  HCR6  0   0.278  -1.5627  -0.9332  -0.7467
 5PP  H4    H  HCR6  0   0.274  -1.0562  -0.8226   2.5192
 5PP  H3    H  HCR6  0   0.249   1.4157  -0.8494   2.5345
 5PP  H1    H  HCR6  0   0.258   1.4452   2.3458  -0.3232
 5PP  H141  H  HCH2  0   0.239   3.4981   0.4313   2.0399
 5PP  H142  H  HCH2  0   0.239   3.5061   1.6764   0.8046
 5PP  H151  H  HCH2  0   0.220   3.2163  -0.0745  -0.9587
 5PP  H152  H  HCH2  0   0.220   3.2040  -1.3172   0.2769
 5PP  H161  H  HCH2  0   0.210   5.5205  -0.6552   0.9645
 5PP  H162  H  HCH2  0   0.210   5.5340   0.5829  -0.2744
 5PP  H171  H  HCH2  0   0.212   5.2467  -1.1744  -2.0320
 5PP  H172  H  HCH2  0   0.212   5.2312  -2.4106  -0.7948
 5PP  H181  H  HCH3  0   0.216   7.5903  -0.5363  -1.3728
 5PP  H182  H  HCH3  0   0.216   7.5741  -1.7797  -0.1270
 5PP  H183  H  HCH3  0   0.226   7.4952  -2.2354  -1.8264

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
 5PP  O17  C6    single    1.346  0.020  1.346
 5PP  O17  H17   single    0.850  0.020  0.980
 5PP  C6   C5    aromatic  1.394  0.020  1.394
 5PP  C6   C1    aromatic  1.391  0.020  1.391
 5PP  C5   O7    single    1.376  0.020  1.376
 5PP  C5   C4    aromatic  1.384  0.020  1.384
 5PP  O7   C8    single    1.369  0.020  1.369
 5PP  C8   C13   aromatic  1.391  0.020  1.391
 5PP  C8   C9    aromatic  1.389  0.020  1.389
 5PP  C13  C12   aromatic  1.386  0.020  1.386
 5PP  C13  H13   single    0.930  0.020  1.080
 5PP  C12  C11   aromatic  1.390  0.020  1.390
 5PP  C12  H12   single    0.930  0.020  1.080
 5PP  C11  C10   aromatic  1.387  0.020  1.387
 5PP  C11  H11   single    0.930  0.020  1.080
 5PP  C10  C9    aromatic  1.390  0.020  1.390
 5PP  C10  H10   single    0.930  0.020  1.080
 5PP  C9   H9    single    0.930  0.020  1.080
 5PP  C4   C3    aromatic  1.386  0.020  1.386
 5PP  C4   H4    single    0.930  0.020  1.080
 5PP  C3   C2    aromatic  1.394  0.020  1.394
 5PP  C3   H3    single    0.930  0.020  1.080
 5PP  C2   C1    aromatic  1.390  0.020  1.390
 5PP  C2   C14   single    1.503  0.020  1.503
 5PP  C1   H1    single    0.930  0.020  1.080
 5PP  C14  C15   single    1.530  0.020  1.530
 5PP  C14  H141  single    0.970  0.020  1.090
 5PP  C14  H142  single    0.970  0.020  1.090
 5PP  C15  C16   single    1.523  0.020  1.523
 5PP  C15  H151  single    0.970  0.020  1.090
 5PP  C15  H152  single    0.970  0.020  1.090
 5PP  C16  C17   single    1.524  0.020  1.524
 5PP  C16  H161  single    0.970  0.020  1.090
 5PP  C16  H162  single    0.970  0.020  1.090
 5PP  C17  C18   single    1.522  0.020  1.522
 5PP  C17  H171  single    0.970  0.020  1.090
 5PP  C17  H172  single    0.970  0.020  1.090
 5PP  C18  H181  single    0.970  0.020  1.090
 5PP  C18  H182  single    0.970  0.020  1.090
 5PP  C18  H183  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
 5PP  H17   O17  C6    110.49  3.000
 5PP  C1    C6   C5    118.89  3.000
 5PP  C1    C6   O17   118.76  3.000
 5PP  C5    C6   O17   122.34  3.000
 5PP  C4    C5   O7    121.12  3.000
 5PP  C4    C5   C6    120.53  3.000
 5PP  O7    C5   C6    118.34  3.000
 5PP  C8    O7   C5    118.58  3.000
 5PP  C9    C8   C13   120.49  3.000
 5PP  C9    C8   O7    123.41  3.000
 5PP  C13   C8   O7    116.09  3.000
 5PP  H13   C13  C12   120.59  3.000
 5PP  H13   C13  C8    119.84  3.000
 5PP  C12   C13  C8    119.57  3.000
 5PP  H12   C12  C11   120.15  3.000
 5PP  H12   C12  C13   119.23  3.000
 5PP  C11   C12  C13   120.62  3.000
 5PP  H11   C11  C10   120.44  3.000
 5PP  H11   C11  C12   120.35  3.000
 5PP  C10   C11  C12   119.21  3.000
 5PP  H10   C10  C9    118.92  3.000
 5PP  H10   C10  C11   120.15  3.000
 5PP  C9    C10  C11   120.93  3.000
 5PP  H9    C9   C10   119.53  3.000
 5PP  H9    C9   C8    121.29  3.000
 5PP  C10   C9   C8    119.18  3.000
 5PP  H4    C4   C3    120.60  3.000
 5PP  H4    C4   C5    119.38  3.000
 5PP  C3    C4   C5    120.02  3.000
 5PP  H3    C3   C2    119.97  3.000
 5PP  H3    C3   C4    119.60  3.000
 5PP  C2    C3   C4    120.43  3.000
 5PP  C14   C2   C1    120.39  3.000
 5PP  C14   C2   C3    120.60  3.000
 5PP  C1    C2   C3    118.97  3.000
 5PP  H1    C1   C2    120.15  3.000
 5PP  H1    C1   C6    118.69  3.000
 5PP  C2    C1   C6    121.16  3.000
 5PP  H142  C14  H141  106.66  3.000
 5PP  H142  C14  C15   109.25  3.000
 5PP  H141  C14  C15   109.12  3.000
 5PP  H142  C14  C2    109.97  3.000
 5PP  H141  C14  C2    109.77  3.000
 5PP  C15   C14  C2    111.92  3.000
 5PP  H152  C15  H151  106.32  3.000
 5PP  H152  C15  C16   109.56  3.000
 5PP  H151  C15  C16   109.63  3.000
 5PP  H152  C15  C14   109.15  3.000
 5PP  H151  C15  C14   109.19  3.000
 5PP  C16   C15  C14   112.79  3.000
 5PP  H162  C16  H161  106.12  3.000
 5PP  H162  C16  C17   109.35  3.000
 5PP  H161  C16  C17   109.33  3.000
 5PP  H162  C16  C15   109.41  3.000
 5PP  H161  C16  C15   109.39  3.000
 5PP  C17   C16  C15   113.00  3.000
 5PP  H172  C17  H171  106.10  3.000
 5PP  H172  C17  C18   109.55  3.000
 5PP  H171  C17  C18   109.57  3.000
 5PP  H172  C17  C16   109.24  3.000
 5PP  H171  C17  C16   109.26  3.000
 5PP  C18   C17  C16   112.91  3.000
 5PP  H183  C18  H182  107.61  3.000
 5PP  H183  C18  H181  107.61  3.000
 5PP  H182  C18  H181  107.45  3.000
 5PP  H183  C18  C17   111.52  3.000
 5PP  H182  C18  C17   111.22  3.000
 5PP  H181  C18  C17   111.23  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
 5PP  CONST_01  C3    C4   C5   C6      0.00   0.0  0
 5PP  CONST_02  C3    C2   C1   C6      0.00   0.0  0
 5PP  CONST_03  C2    C1   C6   C5      0.00   0.0  0
 5PP  CONST_04  C2    C3   C4   C5      0.00   0.0  0
 5PP  CONST_05  C11   C12  C13  C8      0.00   0.0  0
 5PP  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 5PP  CONST_07  C10   C9   C8   C13     0.00   0.0  0
 5PP  CONST_08  C10   C11  C12  C13     0.00   0.0  0
 5PP  CONST_09  C9    C8   C13  C12     0.00   0.0  0
 5PP  CONST_10  C9    C10  C11  C12     0.00   0.0  0
 5PP  CONST_11  C1    C6   C5   C4      0.00   0.0  0
 5PP  CONST_12  C1    C2   C3   C4      0.00   0.0  0
 5PP  CONST_13  C4    C5   C6   O17   180.00   0.0  0
 5PP  CONST_14  C2    C1   C6   O17   180.00   0.0  0
 5PP  CONST_15  C14   C2   C1   C6    180.00   0.0  0
 5PP  CONST_16  C1    C6   C5   O7    180.00   0.0  0
 5PP  CONST_17  C3    C4   C5   O7    180.00   0.0  0
 5PP  CONST_18  C12   C13  C8   O7    180.00   0.0  0
 5PP  CONST_19  C10   C9   C8   O7    180.00   0.0  0
 5PP  CONST_20  C14   C2   C3   C4    180.00   0.0  0
 5PP  CONST_21  H4    C4   C5   C6    180.00   0.0  0
 5PP  CONST_22  H1    C1   C6   C5    180.00   0.0  0
 5PP  CONST_23  H3    C3   C4   C5    180.00   0.0  0
 5PP  CONST_24  H12   C12  C13  C8    180.00   0.0  0
 5PP  CONST_25  H10   C10  C9   C8    180.00   0.0  0
 5PP  CONST_26  H9    C9   C8   C13   180.00   0.0  0
 5PP  CONST_27  H11   C11  C12  C13   180.00   0.0  0
 5PP  CONST_28  H13   C13  C12  C11   180.00   0.0  0
 5PP  Var_01    C13   C8   O7   C5    169.22  30.0  2
 5PP  Var_02    C4    C5   O7   C8    -80.21  30.0  3
 5PP  Var_03    C15   C14  C2   C3     85.68  30.0  2
 5PP  Var_04    C16   C15  C14  C2   -179.68  30.0  3
 5PP  Var_05    C17   C16  C15  C14   179.76  30.0  3
 5PP  Var_06    C18   C17  C16  C15  -179.90  30.0  3
 5PP  Var_07    H181  C18  C17  C16   -59.92  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
 5PP  plan-1  O17  0.020
 5PP  plan-1  C6   0.020
 5PP  plan-1  C5   0.020
 5PP  plan-1  O7   0.020
 5PP  plan-1  C4   0.020
 5PP  plan-1  C3   0.020
 5PP  plan-1  C2   0.020
 5PP  plan-1  C1   0.020
 5PP  plan-1  C14  0.020
 5PP  plan-1  H4   0.020
 5PP  plan-1  H3   0.020
 5PP  plan-1  H1   0.020
 5PP  plan-2  O7   0.020
 5PP  plan-2  C8   0.020
 5PP  plan-2  C13  0.020
 5PP  plan-2  C12  0.020
 5PP  plan-2  C11  0.020
 5PP  plan-2  C10  0.020
 5PP  plan-2  C9   0.020
 5PP  plan-2  H13  0.020
 5PP  plan-2  H12  0.020
 5PP  plan-2  H11  0.020
 5PP  plan-2  H10  0.020
 5PP  plan-2  H9   0.020

