# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 04:18:10 2022
#   Inital geometry file: a 97 line input string
#   Ligand name: 2-(aminomethyl)-3,5-di~{tert}-butyl-phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(O)c(CN)c(c1)C(C)(C)C
#
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
 H8F  H8F  "2-(aminomethyl)-3,5-ditert-butyl-phenol"
  ligand  42  17  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H8F
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
 H8F  C15  C  CH2   0  -0.381  -32.0148   6.4340  -12.8929
 H8F  C14  C  CH3   0  -0.630  -29.2564   2.1180   -8.8121
 H8F  C12  C  CH3   0  -0.629  -31.6752   1.8928   -8.2050
 H8F  C10  C  CH3   0  -0.638  -30.0163   7.7185  -10.5301
 H8F  C09  C  CH3   0  -0.644  -32.4999   7.6835   -9.9820
 H8F  C02  C  CR16  0  -0.513  -31.3870   2.9325  -11.6063
 H8F  C03  C  CR6   0   0.247  -31.0207   3.1050  -10.2831
 H8F  C04  C  CR16  0  -0.442  -30.9798   4.4078   -9.7888
 H8F  C06  C  CR6   0  -0.069  -31.6471   5.3478  -11.9049
 H8F  C07  C  CT    0  -0.181  -31.1681   6.9207   -9.8962
 H8F  C01  C  CR6   0   0.404  -31.6951   4.0374  -12.3935
 H8F  C05  C  CR6   0   0.185  -31.2791   5.5340  -10.5548
 H8F  C08  C  CH3   0  -0.673  -30.8381   6.8349   -8.3992
 H8F  C11  C  CT    0  -0.171  -30.6750   1.9341   -9.3677
 H8F  C13  C  CH3   0  -0.666  -30.7334   0.5906  -10.0955
 H8F  N01  N  NH2   0  -0.796  -33.4619   6.5262  -13.0805
 H8F  O01  O  OH1   0  -0.641  -32.0593   3.8730  -13.6888
 H8F  H1   H  HCH2  0   0.222  -31.4718   6.2511  -13.8288
 H8F  H2   H  HCH2  0   0.230  -31.6726   7.4039  -12.5487
 H8F  H3   H  HCH3  0   0.225  -28.9940   1.2804   -8.1628
 H8F  H4   H  HCH3  0   0.226  -28.5207   2.1615   -9.6171
 H8F  H5   H  HCH3  0   0.228  -29.1634   3.0313   -8.2236
 H8F  H6   H  HCH3  0   0.225  -31.4518   1.0565   -7.5389
 H8F  H7   H  HCH3  0   0.228  -31.6445   2.8057   -7.6085
 H8F  H8   H  HCH3  0   0.226  -32.6955   1.7649   -8.5708
 H8F  H9   H  HCH3  0   0.225  -29.9405   8.7019  -10.0613
 H8F  H10  H  HCH3  0   0.226  -29.0674   7.2029  -10.3722
 H8F  H11  H  HCH3  0   0.235  -30.1240   7.8785  -11.6006
 H8F  H12  H  HCH3  0   0.220  -32.3969   8.6611   -9.5059
 H8F  H13  H  HCH3  0   0.247  -32.8579   7.8446  -10.9946
 H8F  H14  H  HCH3  0   0.222  -33.2805   7.1379   -9.4483
 H8F  H15  H  HCR6  0   0.259  -31.4420   1.9445  -12.0485
 H8F  H16  H  HCR6  0   0.245  -30.7007   4.5397   -8.7546
 H8F  H17  H  HCH3  0   0.238  -30.7950   7.8463   -7.9920
 H8F  H18  H  HCH3  0   0.230  -31.5967   6.2895   -7.8357
 H8F  H19  H  HCH3  0   0.229  -29.8690   6.3719   -8.2063
 H8F  H20  H  HCH3  0   0.237  -30.4701  -0.2112   -9.4036
 H8F  H21  H  HCH3  0   0.228  -31.7325   0.3745  -10.4784
 H8F  H22  H  HCH3  0   0.229  -30.0333   0.5460  -10.9319
 H8F  H23  H  HNH2  0   0.344  -33.6544   7.2681  -13.7427
 H8F  H24  H  HNH2  0   0.343  -33.7995   5.6789  -13.5186
 H8F  H26  H  HOH1  0   0.471  -32.0411   2.9389  -13.9244

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
 H8F  O01  C01  single    1.356  0.020  1.356
 H8F  N01  C15  single    1.462  0.020  1.462
 H8F  C15  C06  single    1.514  0.020  1.514
 H8F  C01  C06  aromatic  1.399  0.020  1.399
 H8F  C01  C02  aromatic  1.391  0.020  1.391
 H8F  C06  C05  aromatic  1.412  0.020  1.412
 H8F  C02  C03  aromatic  1.384  0.020  1.384
 H8F  C05  C07  single    1.539  0.020  1.539
 H8F  C05  C04  aromatic  1.395  0.020  1.395
 H8F  C10  C07  single    1.538  0.020  1.538
 H8F  C03  C04  aromatic  1.394  0.020  1.394
 H8F  C03  C11  single    1.526  0.020  1.526
 H8F  C13  C11  single    1.529  0.020  1.529
 H8F  C09  C07  single    1.537  0.020  1.537
 H8F  C07  C08  single    1.535  0.020  1.535
 H8F  C11  C14  single    1.535  0.020  1.535
 H8F  C11  C12  single    1.534  0.020  1.534
 H8F  C15  H1   single    0.970  0.020  1.090
 H8F  C15  H2   single    0.970  0.020  1.090
 H8F  C14  H3   single    0.970  0.020  1.090
 H8F  C14  H4   single    0.970  0.020  1.090
 H8F  C14  H5   single    0.970  0.020  1.090
 H8F  C12  H6   single    0.970  0.020  1.090
 H8F  C12  H7   single    0.970  0.020  1.090
 H8F  C12  H8   single    0.970  0.020  1.090
 H8F  C10  H9   single    0.970  0.020  1.090
 H8F  C10  H10  single    0.970  0.020  1.090
 H8F  C10  H11  single    0.970  0.020  1.090
 H8F  C09  H12  single    0.970  0.020  1.090
 H8F  C09  H13  single    0.970  0.020  1.090
 H8F  C09  H14  single    0.970  0.020  1.090
 H8F  C02  H15  single    0.930  0.020  1.080
 H8F  C04  H16  single    0.930  0.020  1.080
 H8F  C08  H17  single    0.970  0.020  1.090
 H8F  C08  H18  single    0.970  0.020  1.090
 H8F  C08  H19  single    0.970  0.020  1.090
 H8F  C13  H20  single    0.970  0.020  1.090
 H8F  C13  H21  single    0.970  0.020  1.090
 H8F  C13  H22  single    0.970  0.020  1.090
 H8F  N01  H23  single    0.890  0.020  1.040
 H8F  N01  H24  single    0.890  0.020  1.040
 H8F  O01  H26  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
 H8F  H2   C15  H1   105.28  3.000
 H8F  H2   C15  N01  107.25  3.000
 H8F  H1   C15  N01  113.00  3.000
 H8F  H2   C15  C06  110.97  3.000
 H8F  H1   C15  C06  108.48  3.000
 H8F  N01  C15  C06  111.68  3.000
 H8F  H5   C14  H4   107.89  3.000
 H8F  H5   C14  H3   107.52  3.000
 H8F  H4   C14  H3   107.89  3.000
 H8F  H5   C14  C11  112.00  3.000
 H8F  H4   C14  C11  111.15  3.000
 H8F  H3   C14  C11  110.21  3.000
 H8F  H8   C12  H7   107.91  3.000
 H8F  H8   C12  H6   107.81  3.000
 H8F  H7   C12  H6   107.55  3.000
 H8F  H8   C12  C11  111.02  3.000
 H8F  H7   C12  C11  111.93  3.000
 H8F  H6   C12  C11  110.45  3.000
 H8F  H11  C10  H10  107.33  3.000
 H8F  H11  C10  H9   107.27  3.000
 H8F  H10  C10  H9   107.63  3.000
 H8F  H11  C10  C07  114.07  3.000
 H8F  H10  C10  C07  110.27  3.000
 H8F  H9   C10  C07  110.01  3.000
 H8F  H14  C09  H13  107.12  3.000
 H8F  H14  C09  H12  107.56  3.000
 H8F  H13  C09  H12  107.74  3.000
 H8F  H14  C09  C07  110.13  3.000
 H8F  H13  C09  C07  114.29  3.000
 H8F  H12  C09  C07  109.76  3.000
 H8F  H15  C02  C01  118.81  3.000
 H8F  H15  C02  C03  121.14  3.000
 H8F  C01  C02  C03  120.05  3.000
 H8F  C11  C03  C04  119.86  3.000
 H8F  C11  C03  C02  122.55  3.000
 H8F  C04  C03  C02  117.60  3.000
 H8F  H16  C04  C05  118.89  3.000
 H8F  H16  C04  C03  117.49  3.000
 H8F  C05  C04  C03  123.63  3.000
 H8F  C05  C06  C01  117.80  3.000
 H8F  C05  C06  C15  126.37  3.000
 H8F  C01  C06  C15  115.83  3.000
 H8F  C08  C07  C05  112.49  3.000
 H8F  C08  C07  C09  105.57  3.000
 H8F  C05  C07  C09  111.15  3.000
 H8F  C08  C07  C10  105.66  3.000
 H8F  C09  C07  C10  111.61  3.000
 H8F  C05  C07  C10  110.18  3.000
 H8F  O01  C01  C06  117.16  3.000
 H8F  C06  C01  C02  122.58  3.000
 H8F  O01  C01  C02  120.26  3.000
 H8F  C07  C05  C06  123.15  3.000
 H8F  C07  C05  C04  118.49  3.000
 H8F  C06  C05  C04  118.34  3.000
 H8F  H19  C08  H18  108.30  3.000
 H8F  H19  C08  H17  106.99  3.000
 H8F  H18  C08  H17  107.35  3.000
 H8F  H19  C08  C07  112.77  3.000
 H8F  H18  C08  C07  112.45  3.000
 H8F  H17  C08  C07  108.70  3.000
 H8F  C13  C11  C03  112.34  3.000
 H8F  C13  C11  C12  108.19  3.000
 H8F  C03  C11  C12  109.12  3.000
 H8F  C12  C11  C14  109.36  3.000
 H8F  C13  C11  C14  108.24  3.000
 H8F  C03  C11  C14  109.55  3.000
 H8F  H22  C13  H21  108.07  3.000
 H8F  H22  C13  H20  107.52  3.000
 H8F  H21  C13  H20  107.33  3.000
 H8F  H22  C13  C11  112.09  3.000
 H8F  H21  C13  C11  112.07  3.000
 H8F  H20  C13  C11  109.55  3.000
 H8F  H24  N01  H23  105.47  3.000
 H8F  H24  N01  C15  109.45  3.000
 H8F  H23  N01  C15  108.56  3.000
 H8F  H26  O01  C01  110.25  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
 H8F  CONST_01  C05  C06  C01  C02     0.00   0.0  0
 H8F  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 H8F  CONST_03  C06  C01  C02  C03     0.00   0.0  0
 H8F  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 H8F  CONST_05  C01  C06  C05  C04     0.00   0.0  0
 H8F  CONST_06  C01  C02  C03  C04     0.00   0.0  0
 H8F  CONST_07  C02  C01  C06  C15   180.00   0.0  0
 H8F  CONST_08  C04  C05  C06  C15   180.00   0.0  0
 H8F  CONST_09  O01  C01  C02  C03   180.00   0.0  0
 H8F  CONST_10  C07  C05  C04  C03   180.00   0.0  0
 H8F  CONST_11  C01  C06  C05  C07   180.00   0.0  0
 H8F  CONST_12  C11  C03  C02  C01   180.00   0.0  0
 H8F  CONST_13  O01  C01  C06  C05   180.00   0.0  0
 H8F  CONST_14  C11  C03  C04  C05   180.00   0.0  0
 H8F  CONST_15  H16  C04  C03  C02   180.00   0.0  0
 H8F  CONST_16  H15  C02  C03  C04   180.00   0.0  0
 H8F  CONST_17  H15  C02  C01  C06   180.00   0.0  0
 H8F  CONST_18  H16  C04  C05  C06   180.00   0.0  0
 H8F  Var_01    C02  C03  C11  C14   122.41  30.0  3
 H8F  Var_02    C04  C03  C11  C14   -57.92  30.0  3
 H8F  Var_03    C02  C03  C11  C12  -117.89  30.0  3
 H8F  Var_04    C04  C03  C11  C12    61.78  30.0  3
 H8F  Var_05    C06  C05  C07  C10   -66.03  30.0  3
 H8F  Var_06    C04  C05  C07  C10   112.84  30.0  3
 H8F  Var_07    C06  C05  C07  C09    58.23  30.0  3
 H8F  Var_08    C04  C05  C07  C09  -122.90  30.0  3
 H8F  Var_09    C13  C11  C03  C02     2.09  30.0  2
 H8F  Var_10    C08  C07  C05  C04    -4.76  30.0  2
 H8F  Var_11    C13  C11  C03  C04  -178.25  30.0  2
 H8F  Var_12    C08  C07  C05  C06   176.36  30.0  2
 H8F  Var_13    N01  C15  C06  C01    77.53  30.0  1
 H8F  Var_14    N01  C15  C06  C05  -101.83  30.0  1
 H8F  Var_15    H1   C15  C06  C01   -47.66  30.0  1
 H8F  Var_16    H2   C15  C06  C01  -162.86  30.0  1
 H8F  Var_17    H1   C15  C06  C05   132.98  30.0  1
 H8F  Var_18    H2   C15  C06  C05    17.78  30.0  1
 H8F  Var_19    H20  C13  C11  C03   179.47  30.0  3
 H8F  Var_20    H21  C13  C11  C03   -61.52  30.0  3
 H8F  Var_21    H22  C13  C11  C03    60.20  30.0  3
 H8F  Var_22    H3   C14  C11  C03  -179.44  30.0  3
 H8F  Var_23    H4   C14  C11  C03   -59.88  30.0  3
 H8F  Var_24    H5   C14  C11  C03    60.90  30.0  3
 H8F  Var_25    H6   C12  C11  C03   179.58  30.0  3
 H8F  Var_26    H7   C12  C11  C03   -60.61  30.0  3
 H8F  Var_27    H8   C12  C11  C03    60.05  30.0  3
 H8F  Var_28    H23  N01  C15  C06   179.63  30.0  3
 H8F  Var_29    H24  N01  C15  C06   -65.73  30.0  3
 H8F  Var_30    H9   C10  C07  C05   179.96  30.0  3
 H8F  Var_31    H10  C10  C07  C05   -61.47  30.0  3
 H8F  Var_32    H11  C10  C07  C05    59.38  30.0  3
 H8F  Var_33    H12  C09  C07  C05   179.82  30.0  3
 H8F  Var_34    H13  C09  C07  C05   -59.03  30.0  3
 H8F  Var_35    H14  C09  C07  C05    61.59  30.0  3
 H8F  Var_36    H17  C08  C07  C05  -178.82  30.0  3
 H8F  Var_37    H18  C08  C07  C05   -60.11  30.0  3
 H8F  Var_38    H19  C08  C07  C05    62.71  30.0  3
 H8F  Var_39    H20  C13  C11  C14    58.38  30.0  3
 H8F  Var_40    H21  C13  C11  C14   177.40  30.0  3
 H8F  Var_41    H22  C13  C11  C14   -60.88  30.0  3
 H8F  Var_42    H6   C12  C11  C14   -60.60  30.0  3
 H8F  Var_43    H7   C12  C11  C14    59.21  30.0  3
 H8F  Var_44    H8   C12  C11  C14   179.86  30.0  3
 H8F  Var_45    H20  C13  C11  C12   -60.02  30.0  3
 H8F  Var_46    H21  C13  C11  C12    59.00  30.0  3
 H8F  Var_47    H22  C13  C11  C12  -179.28  30.0  3
 H8F  Var_48    H3   C14  C11  C12    61.00  30.0  3
 H8F  Var_49    H4   C14  C11  C12  -179.43  30.0  3
 H8F  Var_50    H5   C14  C11  C12   -58.65  30.0  3
 H8F  Var_51    H12  C09  C07  C10   -56.74  30.0  3
 H8F  Var_52    H13  C09  C07  C10    64.41  30.0  3
 H8F  Var_53    H14  C09  C07  C10  -174.97  30.0  3
 H8F  Var_54    H17  C08  C07  C10    60.93  30.0  3
 H8F  Var_55    H18  C08  C07  C10   179.64  30.0  3
 H8F  Var_56    H19  C08  C07  C10   -57.54  30.0  3
 H8F  Var_57    H9   C10  C07  C09    55.97  30.0  3
 H8F  Var_58    H10  C10  C07  C09   174.54  30.0  3
 H8F  Var_59    H11  C10  C07  C09   -64.61  30.0  3
 H8F  Var_60    H17  C08  C07  C09   -57.45  30.0  3
 H8F  Var_61    H18  C08  C07  C09    61.27  30.0  3
 H8F  Var_62    H19  C08  C07  C09  -175.91  30.0  3
 H8F  Var_63    H9   C10  C07  C08   -58.29  30.0  3
 H8F  Var_64    H10  C10  C07  C08    60.28  30.0  3
 H8F  Var_65    H11  C10  C07  C08  -178.87  30.0  3
 H8F  Var_66    H12  C09  C07  C08    57.58  30.0  3
 H8F  Var_67    H13  C09  C07  C08   178.73  30.0  3
 H8F  Var_68    H14  C09  C07  C08   -60.66  30.0  3
 H8F  Var_69    H3   C14  C11  C13   -56.65  30.0  3
 H8F  Var_70    H4   C14  C11  C13    62.92  30.0  3
 H8F  Var_71    H5   C14  C11  C13  -176.30  30.0  3
 H8F  Var_72    H6   C12  C11  C13    57.08  30.0  3
 H8F  Var_73    H7   C12  C11  C13   176.89  30.0  3
 H8F  Var_74    H8   C12  C11  C13   -62.46  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
 H8F  plan-1  C15  0.020
 H8F  plan-1  C02  0.020
 H8F  plan-1  C03  0.020
 H8F  plan-1  C04  0.020
 H8F  plan-1  C06  0.020
 H8F  plan-1  C07  0.020
 H8F  plan-1  C01  0.020
 H8F  plan-1  C05  0.020
 H8F  plan-1  C11  0.020
 H8F  plan-1  O01  0.020
 H8F  plan-1  H15  0.020
 H8F  plan-1  H16  0.020

