# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 06:19:19 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 2-(2-chlorophenoxy)-5-hexylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCc1ccc(Oc2ccccc2Cl)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
 1US  1US  2-(2-chlorophenoxy)-5-hexylphenol  ligand  42  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1US
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
 1US  C10  C   CH2   0  -0.407   6.6200   0.5462   0.0481
 1US  C15  C   CR6   0   0.434  -3.2461  -0.1562   0.0754
 1US  C17  C   CR16  0  -0.213  -5.6354  -0.4655   0.2581
 1US  C20  C   CR16  0  -0.338  -3.0880  -1.5272  -0.0793
 1US  C01  C   CR16  0  -0.343   0.9821  -0.5984   1.2342
 1US  C02  C   CR16  0  -0.281  -0.3239  -0.1346   1.2501
 1US  C03  C   CR6   0   0.179  -0.9298   0.2591   0.0707
 1US  C04  C   CR6   0   0.328  -0.2372   0.2095  -1.1381
 1US  C05  C   CR16  0  -0.403   1.0725  -0.2578  -1.1388
 1US  C06  C   CR6   0   0.149   1.6899  -0.6732   0.0360
 1US  C07  C   CH2   0  -0.507   3.1105  -1.1619   0.0103
 1US  C08  C   CH2   0  -0.410   4.1361  -0.0285   0.0374
 1US  C09  C   CH2   0  -0.416   5.5665  -0.5528   0.0432
 1US  O14  O   O2    0  -0.509  -2.2224   0.7375   0.0616
 1US  C16  C   CR6   0  -0.137  -4.5280   0.3650   0.2434
 1US  C18  C   CR16  0  -0.277  -5.4719  -1.8352   0.1060
 1US  C19  C   CR16  0  -0.241  -4.1995  -2.3588  -0.0624
 1US  CL1  CL  CL    0  -0.106  -4.7220   2.0722   0.4303
 1US  H1   H   HCH2  0   0.207   6.4881   1.1847  -0.8326
 1US  H2   H   HCH2  0   0.207   6.4685   1.1968   0.9168
 1US  H4   H   HCR6  0   0.282  -6.6212  -0.0404   0.3909
 1US  H5   H   HCR6  0   0.289  -2.1027  -1.9535  -0.2146
 1US  H6   H   HCR6  0   0.251   1.4484  -0.9117   2.1597
 1US  H7   H   HCR6  0   0.276  -0.8795  -0.0822   2.1785
 1US  H8   H   HCR6  0   0.260   1.6088  -0.3058  -2.0800
 1US  H9   H   HCH2  0   0.239   3.2818  -1.8206   0.8659
 1US  H10  H   HCH2  0   0.239   3.2728  -1.7696  -0.8843
 1US  H11  H   HCH2  0   0.220   3.9852   0.6228  -0.8298
 1US  H12  H   HCH2  0   0.210   5.7169  -1.1968  -0.8304
 1US  H13  H   HOH1  0   0.475  -1.6472   1.0070  -2.1557
 1US  H14  H   HCR6  0   0.267  -6.3364  -2.4844   0.1185
 1US  H15  H   HCR6  0   0.270  -4.0606  -3.4246  -0.1832
 1US  C11  C   CH2   0  -0.418   8.0443   0.0036   0.0688
 1US  C12  C   CH3   0  -0.663   9.0998   1.1000   0.0666
 1US  H3   H   HCH2  0   0.220   3.9693   0.5956   0.9214
 1US  H16  H   HCH2  0   0.211   5.7082  -1.1969   0.9181
 1US  H17  H   HCH2  0   0.210   8.1741  -0.6305   0.9515
 1US  H18  H   HCH2  0   0.210   8.1921  -0.6512  -0.7957
 1US  H19  H   HCH3  0   0.226  10.1085   0.6856   0.0805
 1US  H20  H   HCH3  0   0.216   9.0138   1.7287  -0.8216
 1US  H21  H   HCH3  0   0.216   8.9977   1.7484   0.9387
 1US  O13  O   OH1   0  -0.622  -0.7921   0.5861  -2.3045

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
 1US  C18  C17  aromatic  1.388  0.020  1.388
 1US  C18  C19  aromatic  1.386  0.020  1.386
 1US  C17  C16  aromatic  1.384  0.020  1.384
 1US  C19  C20  aromatic  1.388  0.020  1.388
 1US  C16  CL1  single    1.728  0.020  1.728
 1US  C16  C15  aromatic  1.394  0.020  1.394
 1US  O13  C04  single    1.345  0.020  1.345
 1US  C20  C15  aromatic  1.389  0.020  1.389
 1US  C15  O14  single    1.359  0.020  1.359
 1US  O14  C03  single    1.378  0.020  1.378
 1US  C04  C03  aromatic  1.394  0.020  1.394
 1US  C04  C05  aromatic  1.391  0.020  1.391
 1US  C03  C02  aromatic  1.383  0.020  1.383
 1US  C05  C06  aromatic  1.391  0.020  1.391
 1US  C02  C01  aromatic  1.386  0.020  1.386
 1US  C06  C01  aromatic  1.394  0.020  1.394
 1US  C06  C07  single    1.503  0.020  1.503
 1US  C08  C07  single    1.529  0.020  1.529
 1US  C08  C09  single    1.523  0.020  1.523
 1US  C10  C09  single    1.522  0.020  1.522
 1US  C10  H1   single    0.970  0.020  1.090
 1US  C10  H2   single    0.970  0.020  1.090
 1US  C17  H4   single    0.930  0.020  1.080
 1US  C20  H5   single    0.930  0.020  1.080
 1US  C01  H6   single    0.930  0.020  1.080
 1US  C02  H7   single    0.930  0.020  1.080
 1US  C05  H8   single    0.930  0.020  1.080
 1US  C07  H9   single    0.970  0.020  1.090
 1US  C07  H10  single    0.970  0.020  1.090
 1US  C08  H11  single    0.970  0.020  1.090
 1US  C09  H12  single    0.970  0.020  1.090
 1US  O13  H13  single    0.850  0.020  0.980
 1US  C18  H14  single    0.930  0.020  1.080
 1US  C19  H15  single    0.930  0.020  1.080
 1US  C10  C11  single    1.524  0.020  1.524
 1US  C11  C12  single    1.522  0.020  1.522
 1US  C08  H3   single    0.970  0.020  1.090
 1US  C09  H16  single    0.970  0.020  1.090
 1US  C11  H17  single    0.970  0.020  1.090
 1US  C11  H18  single    0.970  0.020  1.090
 1US  C12  H19  single    0.970  0.020  1.090
 1US  C12  H20  single    0.970  0.020  1.090
 1US  C12  H21  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
 1US  C11  C10  H2   109.25  3.000
 1US  C11  C10  H1   109.31  3.000
 1US  H2   C10  H1   105.94  3.000
 1US  C11  C10  C09  112.94  3.000
 1US  H2   C10  C09  109.60  3.000
 1US  H1   C10  C09  109.56  3.000
 1US  C16  C15  O14  116.63  3.000
 1US  O14  C15  C20  124.22  3.000
 1US  C16  C15  C20  119.15  3.000
 1US  H4   C17  C18  120.57  3.000
 1US  H4   C17  C16  119.65  3.000
 1US  C18  C17  C16  119.78  3.000
 1US  H5   C20  C19  119.65  3.000
 1US  H5   C20  C15  120.43  3.000
 1US  C19  C20  C15  119.92  3.000
 1US  H6   C01  C06  120.05  3.000
 1US  H6   C01  C02  119.53  3.000
 1US  C06  C01  C02  120.42  3.000
 1US  H7   C02  C03  119.50  3.000
 1US  H7   C02  C01  120.62  3.000
 1US  C03  C02  C01  119.88  3.000
 1US  O14  C03  C04  118.20  3.000
 1US  C04  C03  C02  120.77  3.000
 1US  O14  C03  C02  121.01  3.000
 1US  O13  C04  C05  118.82  3.000
 1US  C05  C04  C03  118.71  3.000
 1US  O13  C04  C03  122.47  3.000
 1US  H8   C05  C06  120.03  3.000
 1US  H8   C05  C04  118.76  3.000
 1US  C06  C05  C04  121.20  3.000
 1US  C07  C06  C05  120.16  3.000
 1US  C07  C06  C01  120.82  3.000
 1US  C05  C06  C01  119.00  3.000
 1US  H10  C07  H9   106.39  3.000
 1US  H10  C07  C08  109.08  3.000
 1US  H9   C07  C08  109.13  3.000
 1US  H10  C07  C06  109.58  3.000
 1US  H9   C07  C06  109.31  3.000
 1US  C08  C07  C06  113.13  3.000
 1US  H3   C08  H11  106.23  3.000
 1US  H3   C08  C09  109.64  3.000
 1US  H11  C08  C09  109.70  3.000
 1US  H3   C08  C07  109.55  3.000
 1US  H11  C08  C07  109.54  3.000
 1US  C09  C08  C07  112.01  3.000
 1US  H16  C09  H12  105.87  3.000
 1US  H16  C09  C08  109.08  3.000
 1US  H12  C09  C08  109.16  3.000
 1US  H16  C09  C10  109.40  3.000
 1US  H12  C09  C10  109.39  3.000
 1US  C08  C09  C10  113.66  3.000
 1US  C03  O14  C15  118.56  3.000
 1US  CL1  C16  C17  120.11  3.000
 1US  CL1  C16  C15  119.05  3.000
 1US  C17  C16  C15  120.84  3.000
 1US  H14  C18  C19  120.57  3.000
 1US  H14  C18  C17  119.81  3.000
 1US  C19  C18  C17  119.62  3.000
 1US  H15  C19  C18  120.24  3.000
 1US  H15  C19  C20  119.08  3.000
 1US  C18  C19  C20  120.68  3.000
 1US  H18  C11  H17  105.92  3.000
 1US  H18  C11  C12  109.65  3.000
 1US  H17  C11  C12  109.65  3.000
 1US  H18  C11  C10  109.17  3.000
 1US  H17  C11  C10  109.14  3.000
 1US  C12  C11  C10  113.06  3.000
 1US  H21  C12  H20  107.50  3.000
 1US  H21  C12  H19  107.58  3.000
 1US  H20  C12  H19  107.58  3.000
 1US  H21  C12  C11  111.21  3.000
 1US  H20  C12  C11  111.19  3.000
 1US  H19  C12  C11  111.57  3.000
 1US  H13  O13  C04  110.73  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
 1US  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 1US  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 1US  CONST_03  C20  C19  C18  C17     0.00   0.0  0
 1US  CONST_04  C20  C15  C16  C17     0.00   0.0  0
 1US  CONST_05  C04  C03  C02  C01     0.00   0.0  0
 1US  CONST_06  C04  C05  C06  C01     0.00   0.0  0
 1US  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 1US  CONST_08  C05  C06  C01  C02     0.00   0.0  0
 1US  CONST_09  C06  C05  C04  C03     0.00   0.0  0
 1US  CONST_10  C06  C01  C02  C03     0.00   0.0  0
 1US  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 1US  CONST_12  C19  C20  C15  C16     0.00   0.0  0
 1US  CONST_13  O14  C15  C16  C17   180.00   0.0  0
 1US  CONST_14  CL1  C16  C15  C20   180.00   0.0  0
 1US  CONST_15  O14  C03  C02  C01   180.00   0.0  0
 1US  CONST_16  O13  C04  C03  C02   180.00   0.0  0
 1US  CONST_17  C07  C06  C01  C02   180.00   0.0  0
 1US  CONST_18  C07  C06  C05  C04   180.00   0.0  0
 1US  CONST_19  O14  C03  C04  C05   180.00   0.0  0
 1US  CONST_20  O13  C04  C05  C06   180.00   0.0  0
 1US  CONST_21  C19  C20  C15  O14   180.00   0.0  0
 1US  CONST_22  CL1  C16  C17  C18   180.00   0.0  0
 1US  CONST_23  H4   C17  C16  C15   180.00   0.0  0
 1US  CONST_24  H15  C19  C20  C15   180.00   0.0  0
 1US  CONST_25  H14  C18  C19  C20   180.00   0.0  0
 1US  CONST_26  H8   C05  C06  C01   180.00   0.0  0
 1US  CONST_27  H6   C01  C02  C03   180.00   0.0  0
 1US  CONST_28  H7   C02  C03  C04   180.00   0.0  0
 1US  CONST_29  H5   C20  C15  C16   180.00   0.0  0
 1US  Var_01    C04  C03  O14  C15    99.95  30.0  2
 1US  Var_02    C16  C15  O14  C03   171.80  30.0  2
 1US  Var_03    C08  C07  C06  C01   -96.14  30.0  2
 1US  Var_04    C09  C08  C07  C06   178.68  30.0  1
 1US  Var_05    C07  C08  C09  C10   179.10  30.0  1
 1US  Var_06    C11  C10  C09  C08   179.39  30.0  1
 1US  Var_07    C12  C11  C10  C09   179.70  30.0  3
 1US  Var_08    H19  C12  C11  C10  -179.94  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
 1US  plan-1  C01  0.020
 1US  plan-1  C02  0.020
 1US  plan-1  C03  0.020
 1US  plan-1  C04  0.020
 1US  plan-1  C05  0.020
 1US  plan-1  C06  0.020
 1US  plan-1  C07  0.020
 1US  plan-1  O14  0.020
 1US  plan-1  H6   0.020
 1US  plan-1  H7   0.020
 1US  plan-1  H8   0.020
 1US  plan-1  O13  0.020
 1US  plan-2  C15  0.020
 1US  plan-2  C17  0.020
 1US  plan-2  C20  0.020
 1US  plan-2  O14  0.020
 1US  plan-2  C16  0.020
 1US  plan-2  C18  0.020
 1US  plan-2  C19  0.020
 1US  plan-2  CL1  0.020
 1US  plan-2  H4   0.020
 1US  plan-2  H5   0.020
 1US  plan-2  H14  0.020
 1US  plan-2  H15  0.020

