# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 02:19:04 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: 2-(2-~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccccc1OCC(=O)Nc2ccc(O)cc2
#
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
 J7F  J7F  "2-(2-~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)ethanamide"
  ligand  43  22  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J7F
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
 J7F  C12  C  CR6   0   0.320   2.6276  31.8984  -48.3258
 J7F  C14  C  CR16  0  -0.380   1.7632  33.0499  -46.3940
 J7F  C16  C  CR16  0  -0.333   3.8065  33.7980  -47.4095
 J7F  C17  C  CR16  0  -0.293   3.6945  32.7919  -48.3537
 J7F  C01  C  CR6   0   0.084  -0.5179  28.4035  -53.6752
 J7F  C02  C  CR16  0  -0.319  -0.5539  27.4164  -54.6555
 J7F  C03  C  CR16  0  -0.258   0.4371  26.4504  -54.7966
 J7F  C04  C  CR16  0  -0.258   1.5125  26.4544  -53.9312
 J7F  C05  C  CR16  0  -0.373   1.5924  27.4213  -52.9374
 J7F  C06  C  CR6   0   0.350   0.5963  28.3850  -52.8080
 J7F  O07  O  O2    0  -0.461   0.6462  29.3419  -51.8550
 J7F  C08  C  CH2   0  -0.306   1.7095  29.3700  -50.9502
 J7F  C09  C  C     0   0.495   1.4679  30.5333  -49.9983
 J7F  O10  O  O     0  -0.448   0.3853  31.0685  -49.8767
 J7F  N11  N  NH1   0  -0.739   2.5683  30.8691  -49.2878
 J7F  C13  C  CR16  0  -0.267   1.6666  32.0322  -47.3301
 J7F  C15  C  CR6   0   0.350   2.8315  33.9428  -46.4256
 J7F  O18  O  OH1   0  -0.630   2.9734  34.9495  -45.5403
 J7F  C20  C  CH3   0  -0.640  -1.1037  30.8659  -53.7349
 J7F  C21  C  CH3   0  -0.642  -2.3463  29.3058  -52.1908
 J7F  C22  C  CH3   0  -0.669  -2.7154  29.2326  -54.6272
 J7F  H1   H  HCR6  0   0.272   1.0013  33.1400  -45.6277
 J7F  H2   H  HCR6  0   0.265   4.6455  34.4816  -47.4436
 J7F  H3   H  HCR6  0   0.267   4.4503  32.6988  -49.1242
 J7F  H4   H  HCR6  0   0.254  -1.3857  27.3863  -55.3441
 J7F  H5   H  HCR6  0   0.246   0.3567  25.7068  -55.5785
 J7F  H6   H  HCR6  0   0.253   2.2966  25.7134  -54.0174
 J7F  H7   H  HCR6  0   0.278   2.4437  27.4063  -52.2704
 J7F  H8   H  HCH2  0   0.267   1.7666  28.4470  -50.3580
 J7F  H9   H  HCH2  0   0.257   2.6747  29.4902  -51.4569
 J7F  H10  H  HNH1  0   0.413   3.4477  30.4487  -49.5510
 J7F  H11  H  HCR6  0   0.268   0.8404  31.3385  -47.2642
 J7F  H12  H  HOH1  0   0.473   2.2433  34.9512  -44.9108
 J7F  H13  H  HCH3  0   0.238  -0.3985  31.1561  -52.9609
 J7F  H14  H  HCH3  0   0.220  -0.6108  30.9725  -54.7030
 J7F  H15  H  HCH3  0   0.220  -1.9332  31.5757  -53.7073
 J7F  H16  H  HCH3  0   0.239  -1.6851  29.5112  -51.3531
 J7F  H17  H  HCH3  0   0.220  -3.1789  30.0108  -52.1358
 J7F  H18  H  HCH3  0   0.220  -2.7573  28.3025  -52.0634
 J7F  H19  H  HCH3  0   0.238  -3.4958  29.9834  -54.4959
 J7F  H20  H  HCH3  0   0.229  -2.3184  29.3495  -55.6373
 J7F  H21  H  HCH3  0   0.229  -3.1933  28.2540  -54.5585
 J7F  C19  C  CT    0  -0.147  -1.6428  29.4377  -53.5514

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
 J7F  C03  C02  aromatic  1.391  0.020  1.391
 J7F  C03  C04  aromatic  1.380  0.020  1.380
 J7F  C02  C01  aromatic  1.392  0.020  1.392
 J7F  C22  C19  single    1.533  0.020  1.533
 J7F  C04  C05  aromatic  1.389  0.020  1.389
 J7F  C01  C19  single    1.533  0.020  1.533
 J7F  C01  C06  aromatic  1.412  0.020  1.412
 J7F  C19  C20  single    1.538  0.020  1.538
 J7F  C19  C21  single    1.537  0.020  1.537
 J7F  C05  C06  aromatic  1.392  0.020  1.392
 J7F  C06  O07  single    1.351  0.020  1.351
 J7F  O07  C08  single    1.396  0.020  1.396
 J7F  C08  C09  single    1.522  0.020  1.522
 J7F  N11  C09  single    1.352  0.020  1.352
 J7F  N11  C12  single    1.410  0.020  1.410
 J7F  C09  O10  double    1.214  0.020  1.214
 J7F  C17  C12  aromatic  1.392  0.020  1.392
 J7F  C17  C16  aromatic  1.384  0.020  1.384
 J7F  C12  C13  aromatic  1.390  0.020  1.390
 J7F  C16  C15  aromatic  1.393  0.020  1.393
 J7F  C13  C14  aromatic  1.386  0.020  1.386
 J7F  C15  C14  aromatic  1.393  0.020  1.393
 J7F  C15  O18  single    1.348  0.020  1.348
 J7F  C14  H1   single    0.930  0.020  1.080
 J7F  C16  H2   single    0.930  0.020  1.080
 J7F  C17  H3   single    0.930  0.020  1.080
 J7F  C02  H4   single    0.930  0.020  1.080
 J7F  C03  H5   single    0.930  0.020  1.080
 J7F  C04  H6   single    0.930  0.020  1.080
 J7F  C05  H7   single    0.930  0.020  1.080
 J7F  C08  H8   single    0.970  0.020  1.090
 J7F  C08  H9   single    0.970  0.020  1.090
 J7F  N11  H10  single    0.860  0.020  1.020
 J7F  C13  H11  single    0.930  0.020  1.080
 J7F  O18  H12  single    0.850  0.020  0.980
 J7F  C20  H13  single    0.970  0.020  1.090
 J7F  C20  H14  single    0.970  0.020  1.090
 J7F  C20  H15  single    0.970  0.020  1.090
 J7F  C21  H16  single    0.970  0.020  1.090
 J7F  C21  H17  single    0.970  0.020  1.090
 J7F  C21  H18  single    0.970  0.020  1.090
 J7F  C22  H19  single    0.970  0.020  1.090
 J7F  C22  H20  single    0.970  0.020  1.090
 J7F  C22  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
 J7F  C13  C12  N11  121.99  3.000
 J7F  C13  C12  C17  118.85  3.000
 J7F  N11  C12  C17  119.15  3.000
 J7F  H1   C14  C15  120.12  3.000
 J7F  H1   C14  C13  119.29  3.000
 J7F  C15  C14  C13  120.59  3.000
 J7F  H2   C16  C15  119.94  3.000
 J7F  H2   C16  C17  120.01  3.000
 J7F  C15  C16  C17  120.05  3.000
 J7F  H3   C17  C16  119.41  3.000
 J7F  H3   C17  C12  119.60  3.000
 J7F  C16  C17  C12  120.99  3.000
 J7F  C19  C01  C06  122.56  3.000
 J7F  C06  C01  C02  116.34  3.000
 J7F  C19  C01  C02  121.09  3.000
 J7F  H4   C02  C03  117.68  3.000
 J7F  H4   C02  C01  119.26  3.000
 J7F  C03  C02  C01  123.06  3.000
 J7F  H5   C03  C04  120.86  3.000
 J7F  H5   C03  C02  119.84  3.000
 J7F  C04  C03  C02  119.30  3.000
 J7F  H6   C04  C05  119.47  3.000
 J7F  H6   C04  C03  120.83  3.000
 J7F  C05  C04  C03  119.70  3.000
 J7F  H7   C05  C06  121.03  3.000
 J7F  H7   C05  C04  118.48  3.000
 J7F  C06  C05  C04  120.48  3.000
 J7F  O07  C06  C05  121.96  3.000
 J7F  O07  C06  C01  116.94  3.000
 J7F  C05  C06  C01  121.11  3.000
 J7F  C08  O07  C06  119.96  3.000
 J7F  H9   C08  H8   107.19  3.000
 J7F  H9   C08  C09  110.17  3.000
 J7F  H8   C08  C09  108.26  3.000
 J7F  H9   C08  O07  111.90  3.000
 J7F  H8   C08  O07  111.84  3.000
 J7F  C09  C08  O07  107.44  3.000
 J7F  N11  C09  O10  124.31  3.000
 J7F  O10  C09  C08  122.76  3.000
 J7F  N11  C09  C08  112.90  3.000
 J7F  H10  N11  C09  117.93  3.000
 J7F  H10  N11  C12  116.44  3.000
 J7F  C09  N11  C12  125.02  3.000
 J7F  H11  C13  C14  118.90  3.000
 J7F  H11  C13  C12  120.69  3.000
 J7F  C14  C13  C12  120.41  3.000
 J7F  O18  C15  C16  117.90  3.000
 J7F  O18  C15  C14  123.00  3.000
 J7F  C16  C15  C14  119.11  3.000
 J7F  H12  O18  C15  110.51  3.000
 J7F  H15  C20  H14  107.57  3.000
 J7F  H15  C20  H13  107.54  3.000
 J7F  H14  C20  H13  108.22  3.000
 J7F  H15  C20  C19  109.53  3.000
 J7F  H14  C20  C19  110.79  3.000
 J7F  H13  C20  C19  113.00  3.000
 J7F  H18  C21  H17  107.48  3.000
 J7F  H18  C21  H16  108.22  3.000
 J7F  H17  C21  H16  107.63  3.000
 J7F  H18  C21  C19  110.76  3.000
 J7F  H17  C21  C19  109.75  3.000
 J7F  H16  C21  C19  112.81  3.000
 J7F  H21  C22  H20  108.27  3.000
 J7F  H21  C22  H19  107.24  3.000
 J7F  H20  C22  H19  107.33  3.000
 J7F  H21  C22  C19  112.48  3.000
 J7F  H20  C22  C19  112.37  3.000
 J7F  H19  C22  C19  108.91  3.000
 J7F  C22  C19  C21  106.82  3.000
 J7F  C21  C19  C20  110.23  3.000
 J7F  C22  C19  C20  106.61  3.000
 J7F  C21  C19  C01  110.45  3.000
 J7F  C20  C19  C01  111.08  3.000
 J7F  C22  C19  C01  111.50  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
 J7F  CONST_01  C15  C16  C17  C12     0.00   0.0  0
 J7F  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 J7F  CONST_03  C17  C12  C13  C14     0.00   0.0  0
 J7F  CONST_04  C17  C16  C15  C14     0.00   0.0  0
 J7F  CONST_05  C13  C12  C17  C16     0.00   0.0  0
 J7F  CONST_06  C13  C14  C15  C16     0.00   0.0  0
 J7F  CONST_07  C04  C03  C02  C01     0.00   0.0  0
 J7F  CONST_08  C04  C05  C06  C01     0.00   0.0  0
 J7F  CONST_09  C05  C04  C03  C02     0.00   0.0  0
 J7F  CONST_10  C05  C06  C01  C02     0.00   0.0  0
 J7F  CONST_11  C06  C01  C02  C03     0.00   0.0  0
 J7F  CONST_12  C06  C05  C04  C03     0.00   0.0  0
 J7F  CONST_13  N11  C12  C13  C14   180.00   0.0  0
 J7F  CONST_14  N11  C12  C17  C16   180.00   0.0  0
 J7F  CONST_15  O18  C15  C16  C17   180.00   0.0  0
 J7F  CONST_16  O07  C06  C01  C02   180.00   0.0  0
 J7F  CONST_17  C19  C01  C02  C03   180.00   0.0  0
 J7F  CONST_18  O07  C06  C05  C04   180.00   0.0  0
 J7F  CONST_19  C19  C01  C06  C05   180.00   0.0  0
 J7F  CONST_20  O18  C15  C14  C13   180.00   0.0  0
 J7F  CONST_21  H2   C16  C17  C12   180.00   0.0  0
 J7F  CONST_22  H1   C14  C13  C12   180.00   0.0  0
 J7F  CONST_23  H2   C16  C15  C14   180.00   0.0  0
 J7F  CONST_24  H1   C14  C15  C16   180.00   0.0  0
 J7F  CONST_25  H11  C13  C12  C17   180.00   0.0  0
 J7F  CONST_26  H5   C03  C02  C01   180.00   0.0  0
 J7F  CONST_27  H7   C05  C06  C01   180.00   0.0  0
 J7F  CONST_28  H6   C04  C03  C02   180.00   0.0  0
 J7F  CONST_29  H7   C05  C04  C03   180.00   0.0  0
 J7F  CONST_30  H4   C02  C03  C04   180.00   0.0  0
 J7F  CONST_31  H5   C03  C04  C05   180.00   0.0  0
 J7F  CONST_32  H4   C02  C01  C06   180.00   0.0  0
 J7F  CONST_33  H6   C04  C05  C06   180.00   0.0  0
 J7F  CONST_34  H3   C17  C12  C13   180.00   0.0  0
 J7F  CONST_35  H3   C17  C16  C15   180.00   0.0  0
 J7F  CONST_36  H11  C13  C14  C15   180.00   0.0  0
 J7F  CONST_41  C08  C09  N11  C12   180.00   0.0  0
 J7F  CONST_42  O10  C09  N11  C12     0.00   0.0  0
 J7F  CONST_43  H10  N11  C09  C08     0.00   0.0  0
 J7F  CONST_44  H10  N11  C09  O10   180.00   0.0  0
 J7F  Var_01    C08  O07  C06  C01   179.01  30.0  2
 J7F  Var_02    C22  C19  C01  C02    -1.13  30.0  2
 J7F  Var_03    C20  C19  C01  C02  -119.89  30.0  2
 J7F  Var_04    C21  C19  C01  C02   117.49  30.0  2
 J7F  Var_05    C08  O07  C06  C05    -1.01  30.0  2
 J7F  Var_06    C22  C19  C01  C06   179.46  30.0  2
 J7F  Var_07    C20  C19  C01  C06    60.70  30.0  2
 J7F  Var_08    C21  C19  C01  C06   -61.93  30.0  2
 J7F  Var_09    C09  C08  O07  C06  -178.95  30.0  3
 J7F  Var_10    H19  C22  C19  C01   179.59  30.0  3
 J7F  Var_11    H20  C22  C19  C01   -61.63  30.0  3
 J7F  Var_12    H21  C22  C19  C01    60.86  30.0  3
 J7F  Var_13    H13  C20  C19  C01   -63.81  30.0  3
 J7F  Var_14    H14  C20  C19  C01    57.82  30.0  3
 J7F  Var_15    H15  C20  C19  C01   176.32  30.0  3
 J7F  Var_16    H16  C21  C19  C01    63.00  30.0  3
 J7F  Var_17    H17  C21  C19  C01  -176.99  30.0  3
 J7F  Var_18    H18  C21  C19  C01   -58.48  30.0  3
 J7F  Var_19    H8   C08  O07  C06   -60.28  30.0  3
 J7F  Var_20    H9   C08  O07  C06    60.00  30.0  3
 J7F  Var_21    N11  C09  C08  O07  -164.89  30.0  3
 J7F  Var_22    O10  C09  C08  O07    16.93  30.0  3
 J7F  Var_23    H8   C08  C09  O10  -104.02  30.0  2
 J7F  Var_24    H9   C08  C09  O10   139.06  30.0  2
 J7F  Var_25    H8   C08  C09  N11    74.16  30.0  2
 J7F  Var_26    H9   C08  C09  N11   -42.76  30.0  2
 J7F  Var_27    H19  C22  C19  C20   -59.01  30.0  3
 J7F  Var_28    H20  C22  C19  C20    59.76  30.0  3
 J7F  Var_29    H21  C22  C19  C20  -177.75  30.0  3
 J7F  Var_30    H16  C21  C19  C20   -60.12  30.0  3
 J7F  Var_31    H17  C21  C19  C20    59.89  30.0  3
 J7F  Var_32    H18  C21  C19  C20   178.40  30.0  3
 J7F  Var_33    H19  C22  C19  C21    58.84  30.0  3
 J7F  Var_34    H20  C22  C19  C21   177.62  30.0  3
 J7F  Var_35    H21  C22  C19  C21   -59.89  30.0  3
 J7F  Var_36    H13  C20  C19  C21    58.94  30.0  3
 J7F  Var_37    H14  C20  C19  C21  -179.43  30.0  3
 J7F  Var_38    H15  C20  C19  C21   -60.92  30.0  3
 J7F  Var_39    H13  C20  C19  C22   174.53  30.0  3
 J7F  Var_40    H14  C20  C19  C22   -63.85  30.0  3
 J7F  Var_41    H15  C20  C19  C22    54.66  30.0  3
 J7F  Var_42    H16  C21  C19  C22  -175.57  30.0  3
 J7F  Var_43    H17  C21  C19  C22   -55.56  30.0  3
 J7F  Var_44    H18  C21  C19  C22    62.95  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
 J7F  plan-1  C12  0.020
 J7F  plan-1  C14  0.020
 J7F  plan-1  C16  0.020
 J7F  plan-1  C17  0.020
 J7F  plan-1  N11  0.020
 J7F  plan-1  C13  0.020
 J7F  plan-1  C15  0.020
 J7F  plan-1  O18  0.020
 J7F  plan-1  H1   0.020
 J7F  plan-1  H2   0.020
 J7F  plan-1  H3   0.020
 J7F  plan-1  H11  0.020
 J7F  plan-2  C01  0.020
 J7F  plan-2  C02  0.020
 J7F  plan-2  C03  0.020
 J7F  plan-2  C04  0.020
 J7F  plan-2  C05  0.020
 J7F  plan-2  C06  0.020
 J7F  plan-2  O07  0.020
 J7F  plan-2  H4   0.020
 J7F  plan-2  H5   0.020
 J7F  plan-2  H6   0.020
 J7F  plan-2  H7   0.020
 J7F  plan-2  C19  0.020
 J7F  plan-3  C12  0.020
 J7F  plan-3  C08  0.020
 J7F  plan-3  C09  0.020
 J7F  plan-3  O10  0.020
 J7F  plan-3  N11  0.020
 J7F  plan-3  H10  0.020

