# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 00:13:45 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: 2,4-di~{tert}-butylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(O)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
 UGW  UGW  "2,4-di~{tert}-butylphenol"
  ligand  37  15  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UGW
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
 UGW  C10  C  CR16  0  -0.353  32.1796  35.0663   8.5973
 UGW  C13  C  CH3   0  -0.637  31.4417  34.8474  13.6632
 UGW  C15  C  CH3   0  -0.636  33.8022  35.7435  13.3931
 UGW  C01  C  CH3   0  -0.631  32.0275  38.6939   8.4422
 UGW  C02  C  CT    0  -0.168  31.2135  37.4128   8.2178
 UGW  C03  C  CH3   0  -0.662  31.2799  37.0618   6.7315
 UGW  C04  C  CH3   0  -0.628  29.7465  37.6731   8.5860
 UGW  C05  C  CR6   0   0.214  31.7585  36.2914   9.0964
 UGW  C06  C  CR16  0  -0.404  31.8348  36.4690  10.4779
 UGW  C07  C  CR6   0   0.111  32.2982  35.5101  11.3770
 UGW  C08  C  CR6   0   0.256  32.7069  34.2811  10.8245
 UGW  C09  C  CR16  0  -0.311  32.6442  34.0794   9.4513
 UGW  O11  O  OH1   0  -0.630  33.1806  33.2252  11.5310
 UGW  C12  C  CT    0  -0.194  32.3527  35.8097  12.8804
 UGW  C14  C  CH3   0  -0.671  31.8522  37.2226  13.2004
 UGW  H1   H  HCR6  0   0.246  32.1537  34.8550   7.5370
 UGW  H2   H  HCH3  0   0.235  31.4559  35.1039  14.7240
 UGW  H3   H  HCH3  0   0.236  30.4117  34.9288  13.3132
 UGW  H4   H  HCH3  0   0.218  31.7194  33.7950  13.5952
 UGW  H5   H  HCH3  0   0.234  33.8338  35.9776  14.4587
 UGW  H6   H  HCH3  0   0.218  34.2834  34.7730  13.2722
 UGW  H7   H  HCH3  0   0.236  34.4228  36.4743  12.8727
 UGW  H8   H  HCH3  0   0.227  31.9750  39.0383   9.4759
 UGW  H9   H  HCH3  0   0.225  33.0791  38.5398   8.1939
 UGW  H10  H  HCH3  0   0.224  31.6495  39.5003   7.8102
 UGW  H11  H  HCH3  0   0.227  30.6840  36.1800   6.4891
 UGW  H12  H  HCH3  0   0.234  30.8867  37.8906   6.1405
 UGW  H13  H  HCH3  0   0.227  32.3039  36.8800   6.3996
 UGW  H14  H  HCH3  0   0.226  29.6370  37.9723   9.6297
 UGW  H15  H  HCH3  0   0.223  29.3314  38.4729   7.9686
 UGW  H16  H  HCH3  0   0.224  29.1387  36.7795   8.4314
 UGW  H17  H  HCR6  0   0.253  31.5101  37.4194  10.8768
 UGW  H18  H  HCR6  0   0.250  32.9684  33.1264   9.0505
 UGW  H19  H  HOH1  0   0.470  33.2012  33.4030  12.4740
 UGW  H20  H  HCH3  0   0.243  31.9135  37.3854  14.2772
 UGW  H21  H  HCH3  0   0.234  32.4556  37.9936  12.7188
 UGW  H22  H  HCH3  0   0.234  30.8113  37.3692  12.9081

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
 UGW  C03  C02  single    1.529  0.020  1.529
 UGW  C01  C02  single    1.534  0.020  1.534
 UGW  C02  C04  single    1.535  0.020  1.535
 UGW  C02  C05  single    1.525  0.020  1.525
 UGW  C10  C05  aromatic  1.388  0.020  1.388
 UGW  C10  C09  aromatic  1.385  0.020  1.385
 UGW  C05  C06  aromatic  1.395  0.020  1.395
 UGW  C09  C08  aromatic  1.389  0.020  1.389
 UGW  C06  C07  aromatic  1.394  0.020  1.394
 UGW  C08  C07  aromatic  1.408  0.020  1.408
 UGW  C08  O11  single    1.356  0.020  1.356
 UGW  C07  C12  single    1.534  0.020  1.534
 UGW  C12  C14  single    1.533  0.020  1.533
 UGW  C12  C15  single    1.539  0.020  1.539
 UGW  C12  C13  single    1.539  0.020  1.539
 UGW  C10  H1   single    0.930  0.020  1.080
 UGW  C13  H2   single    0.970  0.020  1.090
 UGW  C13  H3   single    0.970  0.020  1.090
 UGW  C13  H4   single    0.970  0.020  1.090
 UGW  C15  H5   single    0.970  0.020  1.090
 UGW  C15  H6   single    0.970  0.020  1.090
 UGW  C15  H7   single    0.970  0.020  1.090
 UGW  C01  H8   single    0.970  0.020  1.090
 UGW  C01  H9   single    0.970  0.020  1.090
 UGW  C01  H10  single    0.970  0.020  1.090
 UGW  C03  H11  single    0.970  0.020  1.090
 UGW  C03  H12  single    0.970  0.020  1.090
 UGW  C03  H13  single    0.970  0.020  1.090
 UGW  C04  H14  single    0.970  0.020  1.090
 UGW  C04  H15  single    0.970  0.020  1.090
 UGW  C04  H16  single    0.970  0.020  1.090
 UGW  C06  H17  single    0.930  0.020  1.080
 UGW  C09  H18  single    0.930  0.020  1.080
 UGW  O11  H19  single    0.850  0.020  0.980
 UGW  C14  H20  single    0.970  0.020  1.090
 UGW  C14  H21  single    0.970  0.020  1.090
 UGW  C14  H22  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
 UGW  H1   C10  C09  118.25  3.000
 UGW  H1   C10  C05  121.17  3.000
 UGW  C09  C10  C05  120.58  3.000
 UGW  H4   C13  H3   107.00  3.000
 UGW  H4   C13  H2   106.51  3.000
 UGW  H3   C13  H2   107.85  3.000
 UGW  H4   C13  C12  114.89  3.000
 UGW  H3   C13  C12  110.43  3.000
 UGW  H2   C13  C12  109.86  3.000
 UGW  H7   C15  H6   107.00  3.000
 UGW  H7   C15  H5   107.79  3.000
 UGW  H6   C15  H5   106.64  3.000
 UGW  H7   C15  C12  110.37  3.000
 UGW  H6   C15  C12  114.66  3.000
 UGW  H5   C15  C12  110.08  3.000
 UGW  H10  C01  H9   107.83  3.000
 UGW  H10  C01  H8   107.37  3.000
 UGW  H9   C01  H8   107.85  3.000
 UGW  H10  C01  C02  110.38  3.000
 UGW  H9   C01  C02  111.10  3.000
 UGW  H8   C01  C02  112.13  3.000
 UGW  C05  C02  C04  109.15  3.000
 UGW  C05  C02  C03  112.07  3.000
 UGW  C04  C02  C03  108.28  3.000
 UGW  C05  C02  C01  109.88  3.000
 UGW  C04  C02  C01  109.30  3.000
 UGW  C03  C02  C01  108.11  3.000
 UGW  H13  C03  H12  107.44  3.000
 UGW  H13  C03  H11  108.06  3.000
 UGW  H12  C03  H11  107.25  3.000
 UGW  H13  C03  C02  112.00  3.000
 UGW  H12  C03  C02  109.67  3.000
 UGW  H11  C03  C02  112.19  3.000
 UGW  H16  C04  H15  107.92  3.000
 UGW  H16  C04  H14  107.70  3.000
 UGW  H15  C04  H14  107.56  3.000
 UGW  H16  C04  C02  111.06  3.000
 UGW  H15  C04  C02  110.60  3.000
 UGW  H14  C04  C02  111.83  3.000
 UGW  C06  C05  C02  119.77  3.000
 UGW  C06  C05  C10  116.86  3.000
 UGW  C02  C05  C10  123.37  3.000
 UGW  H17  C06  C07  117.83  3.000
 UGW  H17  C06  C05  117.45  3.000
 UGW  C07  C06  C05  124.72  3.000
 UGW  C12  C07  C08  123.01  3.000
 UGW  C12  C07  C06  120.65  3.000
 UGW  C08  C07  C06  116.35  3.000
 UGW  O11  C08  C09  114.69  3.000
 UGW  O11  C08  C07  125.21  3.000
 UGW  C09  C08  C07  120.10  3.000
 UGW  H18  C09  C08  118.67  3.000
 UGW  H18  C09  C10  119.93  3.000
 UGW  C08  C09  C10  121.40  3.000
 UGW  H19  O11  C08  112.03  3.000
 UGW  C14  C12  C07  111.90  3.000
 UGW  C14  C12  C15  106.13  3.000
 UGW  C07  C12  C15  110.59  3.000
 UGW  C15  C12  C13  111.17  3.000
 UGW  C14  C12  C13  106.07  3.000
 UGW  C07  C12  C13  110.81  3.000
 UGW  H22  C14  H21  108.33  3.000
 UGW  H22  C14  H20  107.34  3.000
 UGW  H21  C14  H20  107.41  3.000
 UGW  H22  C14  C12  112.30  3.000
 UGW  H21  C14  C12  112.25  3.000
 UGW  H20  C14  C12  108.99  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
 UGW  CONST_01  C07  C06  C05  C10     0.00   0.0  0
 UGW  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 UGW  CONST_03  C08  C09  C10  C05     0.00   0.0  0
 UGW  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 UGW  CONST_05  C09  C10  C05  C06     0.00   0.0  0
 UGW  CONST_06  C09  C08  C07  C06     0.00   0.0  0
 UGW  CONST_07  O11  C08  C09  C10   180.00   0.0  0
 UGW  CONST_08  C09  C10  C05  C02   180.00   0.0  0
 UGW  CONST_09  C07  C06  C05  C02   180.00   0.0  0
 UGW  CONST_10  C12  C07  C06  C05   180.00   0.0  0
 UGW  CONST_11  O11  C08  C07  C06   180.00   0.0  0
 UGW  CONST_12  C12  C07  C08  C09   180.00   0.0  0
 UGW  CONST_13  H17  C06  C05  C10   180.00   0.0  0
 UGW  CONST_14  H18  C09  C10  C05   180.00   0.0  0
 UGW  CONST_15  H1   C10  C05  C06   180.00   0.0  0
 UGW  CONST_16  H18  C09  C08  C07   180.00   0.0  0
 UGW  CONST_17  H1   C10  C09  C08   180.00   0.0  0
 UGW  CONST_18  H17  C06  C07  C08   180.00   0.0  0
 UGW  Var_01    C03  C02  C05  C10    -3.98  30.0  3
 UGW  Var_02    C01  C02  C05  C10  -124.20  30.0  3
 UGW  Var_03    C04  C02  C05  C10   115.97  30.0  3
 UGW  Var_04    C06  C07  C12  C13   118.23  30.0  2
 UGW  Var_05    C08  C07  C12  C13   -62.01  30.0  2
 UGW  Var_06    C06  C07  C12  C15  -118.03  30.0  2
 UGW  Var_07    C08  C07  C12  C15    61.73  30.0  2
 UGW  Var_08    C06  C05  C02  C01    56.64  30.0  2
 UGW  Var_09    C06  C05  C02  C03   176.86  30.0  2
 UGW  Var_10    C06  C05  C02  C04   -63.20  30.0  2
 UGW  Var_11    C14  C12  C07  C06     0.06  30.0  2
 UGW  Var_12    C14  C12  C07  C08   179.82  30.0  2
 UGW  Var_13    H11  C03  C02  C05    61.24  30.0  3
 UGW  Var_14    H12  C03  C02  C05  -179.69  30.0  3
 UGW  Var_15    H13  C03  C02  C05   -60.49  30.0  3
 UGW  Var_16    H8   C01  C02  C05   -60.83  30.0  3
 UGW  Var_17    H9   C01  C02  C05    59.94  30.0  3
 UGW  Var_18    H10  C01  C02  C05   179.51  30.0  3
 UGW  Var_19    H14  C04  C02  C05    60.22  30.0  3
 UGW  Var_20    H15  C04  C02  C05  -179.92  30.0  3
 UGW  Var_21    H16  C04  C02  C05   -60.12  30.0  3
 UGW  Var_22    H20  C14  C12  C07  -179.87  30.0  3
 UGW  Var_23    H21  C14  C12  C07   -61.02  30.0  3
 UGW  Var_24    H22  C14  C12  C07    61.32  30.0  3
 UGW  Var_25    H5   C15  C12  C07   178.86  30.0  3
 UGW  Var_26    H6   C15  C12  C07   -60.91  30.0  3
 UGW  Var_27    H7   C15  C12  C07    59.99  30.0  3
 UGW  Var_28    H2   C13  C12  C07  -177.35  30.0  3
 UGW  Var_29    H3   C13  C12  C07   -58.51  30.0  3
 UGW  Var_30    H4   C13  C12  C07    62.61  30.0  3
 UGW  Var_31    H20  C14  C12  C13    59.18  30.0  3
 UGW  Var_32    H21  C14  C12  C13   178.03  30.0  3
 UGW  Var_33    H22  C14  C12  C13   -59.63  30.0  3
 UGW  Var_34    H5   C15  C12  C13   -57.60  30.0  3
 UGW  Var_35    H6   C15  C12  C13    62.62  30.0  3
 UGW  Var_36    H7   C15  C12  C13  -176.47  30.0  3
 UGW  Var_37    H20  C14  C12  C15   -59.15  30.0  3
 UGW  Var_38    H21  C14  C12  C15    59.70  30.0  3
 UGW  Var_39    H22  C14  C12  C15  -177.96  30.0  3
 UGW  Var_40    H2   C13  C12  C15    59.24  30.0  3
 UGW  Var_41    H3   C13  C12  C15   178.08  30.0  3
 UGW  Var_42    H4   C13  C12  C15   -60.80  30.0  3
 UGW  Var_43    H11  C03  C02  C01  -177.52  30.0  3
 UGW  Var_44    H12  C03  C02  C01   -58.44  30.0  3
 UGW  Var_45    H13  C03  C02  C01    60.75  30.0  3
 UGW  Var_46    H14  C04  C02  C01   -59.97  30.0  3
 UGW  Var_47    H15  C04  C02  C01    59.88  30.0  3
 UGW  Var_48    H16  C04  C02  C01   179.68  30.0  3
 UGW  Var_49    H8   C01  C02  C03   176.58  30.0  3
 UGW  Var_50    H9   C01  C02  C03   -62.65  30.0  3
 UGW  Var_51    H10  C01  C02  C03    56.92  30.0  3
 UGW  Var_52    H14  C04  C02  C03  -177.53  30.0  3
 UGW  Var_53    H15  C04  C02  C03   -57.67  30.0  3
 UGW  Var_54    H16  C04  C02  C03    62.13  30.0  3
 UGW  Var_55    H11  C03  C02  C04   -59.21  30.0  3
 UGW  Var_56    H12  C03  C02  C04    59.87  30.0  3
 UGW  Var_57    H13  C03  C02  C04   179.06  30.0  3
 UGW  Var_58    H8   C01  C02  C04    58.92  30.0  3
 UGW  Var_59    H9   C01  C02  C04   179.69  30.0  3
 UGW  Var_60    H10  C01  C02  C04   -60.74  30.0  3
 UGW  Var_61    H5   C15  C12  C14    57.30  30.0  3
 UGW  Var_62    H6   C15  C12  C14   177.53  30.0  3
 UGW  Var_63    H7   C15  C12  C14   -61.57  30.0  3
 UGW  Var_64    H2   C13  C12  C14   -55.69  30.0  3
 UGW  Var_65    H3   C13  C12  C14    63.14  30.0  3
 UGW  Var_66    H4   C13  C12  C14  -175.74  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
 UGW  plan-1  C10  0.020
 UGW  plan-1  C02  0.020
 UGW  plan-1  C05  0.020
 UGW  plan-1  C06  0.020
 UGW  plan-1  C07  0.020
 UGW  plan-1  C08  0.020
 UGW  plan-1  C09  0.020
 UGW  plan-1  O11  0.020
 UGW  plan-1  C12  0.020
 UGW  plan-1  H1   0.020
 UGW  plan-1  H17  0.020
 UGW  plan-1  H18  0.020

