# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 23:10:17 2022
#   Inital geometry file: a 94 line input string
#   Ligand name: 6-(2-prop-2-ynoxyphenyl)hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCc1ccccc1OCC#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
 U3T  U3T  "6-(2-prop-2-ynoxyphenyl)hexanoic acid"  ligand  35  18  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U3T
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
 U3T  C01  C  CSP1   0  -0.491   1.3657  -10.0396  5.8719
 U3T  C02  C  CSP    0   0.224   1.6380   -9.0662  6.5214
 U3T  C03  C  CH2    0  -0.318   1.9834   -7.8834  7.3073
 U3T  C05  C  CR6    0   0.272   0.4627   -6.3980  6.2693
 U3T  C06  C  CR16   0  -0.300  -0.7000   -6.9088  5.7021
 U3T  C07  C  CR16   0  -0.270  -1.2284   -6.3374  4.5557
 U3T  C08  C  CR16   0  -0.247  -0.5869   -5.2531  3.9721
 U3T  C09  C  CR16   0  -0.306   0.5675   -4.7478  4.5488
 U3T  C10  C  CR6    0   0.079   1.1199   -5.3032  5.7031
 U3T  C11  C  CH2    0  -0.520   2.3757   -4.7082  6.2800
 U3T  C12  C  CH2    0  -0.420   3.6197   -5.0292  5.4496
 U3T  C13  C  CH2    0  -0.411   4.8894   -4.4102  6.0176
 U3T  C14  C  CH2    0  -0.399   6.1271   -4.7727  5.2064
 U3T  C15  C  CH2    0  -0.580   7.4054   -4.1152  5.7047
 U3T  C16  C  C      0   0.406   7.5426   -2.5987  5.4462
 U3T  O04  O  O2     0  -0.488   0.9105   -6.9673  7.4335
 U3T  O17  O  O      0  -0.605   6.7657   -2.0759  4.6218
 U3T  O18  O  OC    -1  -0.624   8.4596   -2.0240  6.0697
 U3T  H1   H  H      0   0.281   1.1213  -10.9019  5.2941
 U3T  H2   H  HCH2   0   0.280   2.2509   -8.1814  8.3222
 U3T  H3   H  HCH2   0   0.260   2.8671   -7.4099  6.8681
 U3T  H4   H  HCR6   0   0.256  -1.1932   -7.7495  6.1735
 U3T  H5   H  HCR6   0   0.254  -2.1354   -6.7374  4.1216
 U3T  H6   H  HCR6   0   0.252  -0.9904   -4.7946  3.0786
 U3T  H7   H  HCR6   0   0.249   1.0574   -3.8910  4.0995
 U3T  H8   H  HCH2   0   0.245   2.5251   -5.0380  7.3097
 U3T  H9   H  HCH2   0   0.247   2.2582   -3.6214  6.3245
 U3T  H10  H  HCH2   0   0.222   3.4709   -4.6728  4.4252
 U3T  H11  H  HCH2   0   0.219   3.7442   -6.1145  5.3736
 U3T  H12  H  HCH2   0   0.201   5.0235   -4.7405  7.0539
 U3T  H13  H  HCH2   0   0.211   4.7773   -3.3231  6.0526
 U3T  H14  H  HCH2   0   0.199   5.9656   -4.5029  4.1594
 U3T  H15  H  HCH2   0   0.199   6.2470   -5.8612  5.2256
 U3T  H16  H  HCH2   0   0.204   7.5314   -4.3064  6.7758
 U3T  H17  H  HCH2   0   0.223   8.2669   -4.5991  5.2286

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
 U3T  C08  C07  aromatic  1.388  0.020  1.388
 U3T  C08  C09  aromatic  1.386  0.020  1.386
 U3T  C07  C06  aromatic  1.386  0.020  1.386
 U3T  C09  C10  aromatic  1.395  0.020  1.395
 U3T  O17  C16  deloc     1.248  0.020  1.248
 U3T  C14  C15  single    1.521  0.020  1.521
 U3T  C14  C13  single    1.524  0.020  1.524
 U3T  C12  C13  single    1.523  0.020  1.523
 U3T  C12  C11  single    1.530  0.020  1.530
 U3T  C16  O18  deloc     1.249  0.020  1.249
 U3T  C16  C15  single    1.544  0.020  1.544
 U3T  C06  C05  aromatic  1.391  0.020  1.391
 U3T  C10  C05  aromatic  1.397  0.020  1.397
 U3T  C10  C11  single    1.505  0.020  1.505
 U3T  C05  O04  single    1.371  0.020  1.371
 U3T  C01  C02  triple    1.201  0.020  1.201
 U3T  C02  C03  single    1.462  0.020  1.462
 U3T  C03  O04  single    1.416  0.020  1.416
 U3T  C01  H1   single    0.913  0.020  1.066
 U3T  C03  H2   single    0.939  0.020  1.096
 U3T  C03  H3   single    0.939  0.020  1.096
 U3T  C06  H4   single    0.929  0.020  1.085
 U3T  C07  H5   single    0.929  0.020  1.085
 U3T  C08  H6   single    0.929  0.020  1.085
 U3T  C09  H7   single    0.929  0.020  1.085
 U3T  C11  H8   single    0.939  0.020  1.096
 U3T  C11  H9   single    0.939  0.020  1.096
 U3T  C12  H10  single    0.939  0.020  1.096
 U3T  C12  H11  single    0.939  0.020  1.096
 U3T  C13  H12  single    0.939  0.020  1.096
 U3T  C13  H13  single    0.939  0.020  1.096
 U3T  C14  H14  single    0.939  0.020  1.096
 U3T  C14  H15  single    0.939  0.020  1.096
 U3T  C15  H16  single    0.939  0.020  1.096
 U3T  C15  H17  single    0.939  0.020  1.096

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
 U3T  H1   C01  C02  180.00  3.000
 U3T  C03  C02  C01  180.00  3.000
 U3T  H3   C03  H2   107.07  3.000
 U3T  H3   C03  O04  111.56  3.000
 U3T  H2   C03  O04  106.23  3.000
 U3T  H3   C03  C02  108.98  3.000
 U3T  H2   C03  C02  109.70  3.000
 U3T  O04  C03  C02  113.10  3.000
 U3T  O04  C05  C10  121.06  3.000
 U3T  O04  C05  C06  117.82  3.000
 U3T  C10  C05  C06  121.05  3.000
 U3T  H4   C06  C07  120.45  3.000
 U3T  H4   C06  C05  119.24  3.000
 U3T  C07  C06  C05  120.31  3.000
 U3T  H5   C07  C08  120.48  3.000
 U3T  H5   C07  C06  119.94  3.000
 U3T  C08  C07  C06  119.58  3.000
 U3T  H6   C08  C09  119.98  3.000
 U3T  H6   C08  C07  120.37  3.000
 U3T  C09  C08  C07  119.65  3.000
 U3T  H7   C09  C10  118.59  3.000
 U3T  H7   C09  C08  119.47  3.000
 U3T  C10  C09  C08  121.94  3.000
 U3T  C11  C10  C09  119.36  3.000
 U3T  C11  C10  C05  123.18  3.000
 U3T  C09  C10  C05  117.46  3.000
 U3T  H9   C11  H8   106.05  3.000
 U3T  H9   C11  C12  108.54  3.000
 U3T  H8   C11  C12  109.72  3.000
 U3T  H9   C11  C10  108.59  3.000
 U3T  H8   C11  C10  110.88  3.000
 U3T  C12  C11  C10  112.81  3.000
 U3T  H11  C12  H10  105.85  3.000
 U3T  H11  C12  C13  109.52  3.000
 U3T  H10  C12  C13  109.28  3.000
 U3T  H11  C12  C11  109.76  3.000
 U3T  H10  C12  C11  109.21  3.000
 U3T  C13  C12  C11  112.97  3.000
 U3T  H13  C13  H12  106.38  3.000
 U3T  H13  C13  C14  109.69  3.000
 U3T  H12  C13  C14  109.41  3.000
 U3T  H13  C13  C12  109.31  3.000
 U3T  H12  C13  C12  109.41  3.000
 U3T  C14  C13  C12  112.46  3.000
 U3T  H15  C14  H14  106.16  3.000
 U3T  H15  C14  C15  109.37  3.000
 U3T  H14  C14  C15  109.34  3.000
 U3T  H15  C14  C13  108.43  3.000
 U3T  H14  C14  C13  109.34  3.000
 U3T  C15  C14  C13  113.91  3.000
 U3T  H17  C15  H16  104.90  3.000
 U3T  H17  C15  C16  106.90  3.000
 U3T  H16  C15  C16  108.96  3.000
 U3T  H17  C15  C14  109.09  3.000
 U3T  H16  C15  C14  109.97  3.000
 U3T  C16  C15  C14  116.37  3.000
 U3T  O18  C16  O17  126.46  3.000
 U3T  O18  C16  C15  115.69  3.000
 U3T  O17  C16  C15  117.83  3.000
 U3T  C05  O04  C03  116.12  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
 U3T  CONST_01  C08  C07  C06  C05     0.00   0.0  0
 U3T  CONST_02  C08  C09  C10  C05     0.00   0.0  0
 U3T  CONST_03  C09  C08  C07  C06     0.00   0.0  0
 U3T  CONST_04  C09  C10  C05  C06     0.00   0.0  0
 U3T  CONST_05  C10  C09  C08  C07     0.00   0.0  0
 U3T  CONST_06  C10  C05  C06  C07     0.00   0.0  0
 U3T  CONST_07  C11  C10  C05  C06   180.00   0.0  0
 U3T  CONST_08  O04  C05  C06  C07   180.00   0.0  0
 U3T  CONST_09  C11  C10  C09  C08   180.00   0.0  0
 U3T  CONST_10  O04  C05  C10  C09   180.00   0.0  0
 U3T  CONST_11  H5   C07  C06  C05   180.00   0.0  0
 U3T  CONST_12  H7   C09  C10  C05   180.00   0.0  0
 U3T  CONST_13  H6   C08  C07  C06   180.00   0.0  0
 U3T  CONST_14  H7   C09  C08  C07   180.00   0.0  0
 U3T  CONST_15  H4   C06  C07  C08   180.00   0.0  0
 U3T  CONST_16  H5   C07  C08  C09   180.00   0.0  0
 U3T  CONST_17  H6   C08  C09  C10   180.00   0.0  0
 U3T  CONST_18  H4   C06  C05  C10   180.00   0.0  0
 U3T  Var_01    C06  C05  O04  C03   101.17  30.0  1
 U3T  Var_02    C10  C05  O04  C03   -81.57  30.0  1
 U3T  Var_03    C12  C11  C10  C05   107.03  30.0  2
 U3T  Var_04    C12  C11  C10  C09   -73.09  30.0  2
 U3T  Var_05    H8   C11  C10  C05   -16.48  30.0  2
 U3T  Var_06    H9   C11  C10  C05  -132.61  30.0  2
 U3T  Var_07    H8   C11  C10  C09   163.40  30.0  2
 U3T  Var_08    H9   C11  C10  C09    47.26  30.0  2
 U3T  Var_09    C05  O04  C03  C02   -63.35  30.0  3
 U3T  Var_10    C13  C12  C11  C10   179.07  30.0  2
 U3T  Var_11    H2   C03  O04  C05   176.26  30.0  2
 U3T  Var_12    H3   C03  O04  C05    59.93  30.0  2
 U3T  Var_13    H10  C12  C11  C10    57.24  30.0  2
 U3T  Var_14    H11  C12  C11  C10   -58.39  30.0  2
 U3T  Var_15    O04  C03  C02  C01   151.37  30.0  3
 U3T  Var_16    C14  C13  C12  C11   178.23  30.0  3
 U3T  Var_17    C15  C14  C13  C12   177.12  30.0  1
 U3T  Var_18    C16  C15  C14  C13   -72.06  30.0  3
 U3T  Var_19    O17  C16  C15  C14   -14.86  30.0  2
 U3T  Var_20    O18  C16  C15  C14   167.01  30.0  2
 U3T  Var_21    H2   C03  C02  C01   -90.25  30.0  3
 U3T  Var_22    H3   C03  C02  C01    26.67  30.0  3
 U3T  Var_23    H12  C13  C12  C11    56.43  30.0  3
 U3T  Var_24    H13  C13  C12  C11   -59.69  30.0  3
 U3T  Var_25    H14  C14  C13  C12    54.47  30.0  1
 U3T  Var_26    H15  C14  C13  C12   -60.86  30.0  1
 U3T  Var_27    H16  C15  C14  C13    52.42  30.0  3
 U3T  Var_28    H17  C15  C14  C13   166.95  30.0  3
 U3T  Var_29    H8   C11  C12  C13   -56.77  30.0  3
 U3T  Var_30    H9   C11  C12  C13    58.69  30.0  3
 U3T  Var_31    H10  C12  C13  C14   -59.98  30.0  2
 U3T  Var_32    H11  C12  C13  C14    55.55  30.0  2
 U3T  Var_33    H12  C13  C14  C15   -61.08  30.0  3
 U3T  Var_34    H13  C13  C14  C15    55.26  30.0  3
 U3T  Var_35    H14  C14  C15  C16    50.60  30.0  1
 U3T  Var_36    H15  C14  C15  C16   166.45  30.0  1
 U3T  Var_37    H16  C15  C16  O17  -139.85  30.0  3
 U3T  Var_38    H17  C15  C16  O17   107.29  30.0  3
 U3T  Var_39    H16  C15  C16  O18    42.02  30.0  3
 U3T  Var_40    H17  C15  C16  O18   -70.84  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
 U3T  plan-1  C05  0.020
 U3T  plan-1  C06  0.020
 U3T  plan-1  C07  0.020
 U3T  plan-1  C08  0.020
 U3T  plan-1  C09  0.020
 U3T  plan-1  C10  0.020
 U3T  plan-1  C11  0.020
 U3T  plan-1  O04  0.020
 U3T  plan-1  H4   0.020
 U3T  plan-1  H5   0.020
 U3T  plan-1  H6   0.020
 U3T  plan-1  H7   0.020
 U3T  plan-2  C15  0.020
 U3T  plan-2  C16  0.020
 U3T  plan-2  O17  0.020
 U3T  plan-2  O18  0.020

