# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 14:33:08 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: (2~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)CO[C@@H](C)CO[C@@H](C)CO
#
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
 UUT  UUT  (2~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol  ligand  33  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UUT
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
 UUT  O3   O  OH1   0  -0.667  -3.5853  37.4614  58.7368
 UUT  C7   C  CH1   0   0.006  -3.2855  36.6507  57.6184
 UUT  C8   C  CH3   0  -0.696  -2.3130  35.5350  57.9729
 UUT  C6   C  CH2   0  -0.131  -4.5872  36.0654  57.1095
 UUT  O2   O  O2    0  -0.492  -5.4256  37.0959  56.6565
 UUT  C4   C  CH1   0   0.016  -6.6013  36.6623  56.0075
 UUT  C5   C  CH3   0  -0.694  -7.6619  36.1775  56.9882
 UUT  C3   C  CH2   0  -0.143  -7.1335  37.8293  55.1989
 UUT  O1   O  O2    0  -0.497  -6.1857  38.2105  54.2344
 UUT  C1   C  CH1   0   0.025  -6.6371  39.1961  53.3243
 UUT  C2   C  CH3   0  -0.673  -5.4384  40.0193  52.8922
 UUT  C    C  CH2   0  -0.161  -7.3289  38.5134  52.1479
 UUT  O    O  OH1   0  -0.668  -7.8632  39.5075  51.3040
 UUT  H1   H  HOH1  0   0.447  -2.7631  37.8466  59.0554
 UUT  H2   H  HCH1  0   0.197  -2.8447  37.2543  56.8114
 UUT  H3   H  HCH3  0   0.238  -1.3778  35.9425  58.3607
 UUT  H4   H  HCH3  0   0.225  -2.7340  34.8734  58.7322
 UUT  H5   H  HCH3  0   0.227  -2.0682  34.9346  57.0961
 UUT  H6   H  HCH2  0   0.196  -5.0543  35.4782  57.9136
 UUT  H7   H  HCH2  0   0.199  -4.3596  35.3631  56.2953
 UUT  H8   H  HCH1  0   0.202  -6.3620  35.8423  55.3122
 UUT  H9   H  HCH3  0   0.243  -7.3034  35.3421  57.5894
 UUT  H10  H  HCH3  0   0.226  -7.9648  36.9778  57.6655
 UUT  H11  H  HCH3  0   0.233  -8.5467  35.8325  56.4526
 UUT  H12  H  HCH2  0   0.202  -7.3653  38.6691  55.8712
 UUT  H13  H  HCH2  0   0.203  -8.0814  37.5203  54.7400
 UUT  H14  H  HCH1  0   0.204  -7.3628  39.8594  53.8185
 UUT  H15  H  HCH3  0   0.233  -4.9757  40.5086  53.7498
 UUT  H16  H  HCH3  0   0.221  -4.6864  39.3914  52.4097
 UUT  H17  H  HCH3  0   0.230  -5.7321  40.7941  52.1857
 UUT  H18  H  HCH2  0   0.203  -8.1164  37.8456  52.5221
 UUT  H19  H  HCH2  0   0.190  -6.5942  37.8840  51.6267
 UUT  H20  H  HOH1  0   0.454  -8.2709  39.0751  50.5488

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
 UUT  O   C    single  1.409  0.020  1.409
 UUT  C   C1   single  1.526  0.020  1.526
 UUT  C2  C1   single  1.517  0.020  1.517
 UUT  C1  O1   single  1.415  0.020  1.415
 UUT  O1  C3   single  1.405  0.020  1.405
 UUT  C3  C4   single  1.516  0.020  1.516
 UUT  C4  O2   single  1.411  0.020  1.411
 UUT  C4  C5   single  1.524  0.020  1.524
 UUT  C6  O2   single  1.404  0.020  1.404
 UUT  C6  C7   single  1.515  0.020  1.515
 UUT  C8  C7   single  1.522  0.020  1.522
 UUT  C7  O3   single  1.414  0.020  1.414
 UUT  O3  H1   single  0.850  0.020  0.980
 UUT  C7  H2   single  0.970  0.020  1.090
 UUT  C8  H3   single  0.970  0.020  1.090
 UUT  C8  H4   single  0.970  0.020  1.090
 UUT  C8  H5   single  0.970  0.020  1.090
 UUT  C6  H6   single  0.970  0.020  1.090
 UUT  C6  H7   single  0.970  0.020  1.090
 UUT  C4  H8   single  0.970  0.020  1.090
 UUT  C5  H9   single  0.970  0.020  1.090
 UUT  C5  H10  single  0.970  0.020  1.090
 UUT  C5  H11  single  0.970  0.020  1.090
 UUT  C3  H12  single  0.970  0.020  1.090
 UUT  C3  H13  single  0.970  0.020  1.090
 UUT  C1  H14  single  0.970  0.020  1.090
 UUT  C2  H15  single  0.970  0.020  1.090
 UUT  C2  H16  single  0.970  0.020  1.090
 UUT  C2  H17  single  0.970  0.020  1.090
 UUT  C   H18  single  0.970  0.020  1.090
 UUT  C   H19  single  0.970  0.020  1.090
 UUT  O   H20  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
 UUT  H1   O3  C7   108.08  3.000
 UUT  H2   C7  C6   108.04  3.000
 UUT  H2   C7  C8   108.49  3.000
 UUT  C6   C7  C8   110.12  3.000
 UUT  H2   C7  O3   110.53  3.000
 UUT  C8   C7  O3   111.82  3.000
 UUT  C6   C7  O3   107.76  3.000
 UUT  H5   C8  H4   108.19  3.000
 UUT  H5   C8  H3   107.39  3.000
 UUT  H4   C8  H3   108.04  3.000
 UUT  H5   C8  C7   111.09  3.000
 UUT  H4   C8  C7   111.10  3.000
 UUT  H3   C8  C7   110.89  3.000
 UUT  H7   C6  H6   106.76  3.000
 UUT  H7   C6  O2   110.72  3.000
 UUT  H6   C6  O2   111.98  3.000
 UUT  H7   C6  C7   108.53  3.000
 UUT  H6   C6  C7   109.00  3.000
 UUT  O2   C6  C7   109.75  3.000
 UUT  C4   O2  C6   114.86  3.000
 UUT  H8   C4  C3   108.22  3.000
 UUT  H8   C4  C5   108.70  3.000
 UUT  C3   C4  C5   110.11  3.000
 UUT  H8   C4  O2   109.76  3.000
 UUT  C5   C4  O2   112.43  3.000
 UUT  C3   C4  O2   107.53  3.000
 UUT  H11  C5  H10  108.16  3.000
 UUT  H11  C5  H9   107.18  3.000
 UUT  H10  C5  H9   108.12  3.000
 UUT  H11  C5  C4   110.45  3.000
 UUT  H10  C5  C4   111.06  3.000
 UUT  H9   C5  C4   111.72  3.000
 UUT  H13  C3  H12  106.76  3.000
 UUT  H13  C3  O1   111.84  3.000
 UUT  H12  C3  O1   110.76  3.000
 UUT  H13  C3  C4   108.03  3.000
 UUT  H12  C3  C4   109.61  3.000
 UUT  O1   C3  C4   109.76  3.000
 UUT  C1   O1  C3   114.53  3.000
 UUT  H14  C1  C    108.48  3.000
 UUT  H14  C1  C2   108.78  3.000
 UUT  C    C1  C2   112.42  3.000
 UUT  H14  C1  O1   109.96  3.000
 UUT  C2   C1  O1   108.00  3.000
 UUT  C    C1  O1   109.19  3.000
 UUT  H17  C2  H16  107.95  3.000
 UUT  H17  C2  H15  107.78  3.000
 UUT  H16  C2  H15  108.26  3.000
 UUT  H17  C2  C1   110.97  3.000
 UUT  H16  C2  C1   110.98  3.000
 UUT  H15  C2  C1   110.78  3.000
 UUT  H19  C   H18  107.02  3.000
 UUT  H19  C   O    111.94  3.000
 UUT  H18  C   O    111.17  3.000
 UUT  H19  C   C1   108.59  3.000
 UUT  H18  C   C1   109.54  3.000
 UUT  O    C   C1   108.54  3.000
 UUT  H20  O   C    108.30  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
 UUT  Var_01  H6  C6  O2  C4  -66.24  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UUT  chir_01  C7  C6  C8  O3  positiv
 UUT  chir_02  C4  O2  C3  C5  positiv
 UUT  chir_03  C1  O1  C   C2  positiv

