# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:38:07 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: [(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(O)C(=O)CS[C@@H](c1ccccc1)[P](O)(O)=O
#
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
 1UQ  1UQ  '[(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid'  ligand  30  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1UQ
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
 1UQ  C2   C  C      0   0.550   3.3245   0.7162  -0.3720
 1UQ  O4   O  OH1    0  -0.546   4.4851  -0.3694   1.3392
 1UQ  C5   C  CH3    0  -0.513   5.7924   0.5039  -0.4311
 1UQ  C6   C  CH2    0  -0.695   2.0955   0.4006   0.4408
 1UQ  C19  C  CR16   0  -0.282  -4.4332   2.1973  -0.0961
 1UQ  C15  C  CR16   0  -0.247  -3.9806   1.9734   1.1975
 1UQ  C14  C  CR16   0  -0.321  -2.7578   1.3504   1.4107
 1UQ  C17  C  CR16   0  -0.249  -3.6510   1.7848  -1.1683
 1UQ  C16  C  CR16   0  -0.281  -2.4343   1.1533  -0.9509
 1UQ  C13  C  CR6    0   0.181  -1.9595   0.9372   0.3449
 1UQ  C8   C  CH1    0  -0.698  -0.6644   0.2369   0.5981
 1UQ  P9   P  P      0   1.209  -0.8310  -1.6204   0.2907
 1UQ  O12  O  OP    -1  -0.887  -1.9215  -2.0265   1.2831
 1UQ  O11  O  O      0  -0.879  -1.2199  -1.7596  -1.1799
 1UQ  O10  O  OP    -1  -0.869   0.5510  -2.2030   0.6297
 1UQ  S7   S  S2     0  -0.054   0.6355   1.0484  -0.4087
 1UQ  O1   O  O      0  -0.490   3.2869   1.3800  -1.3971
 1UQ  N3   N  NT     0  -0.198   4.4839   0.1941   0.0891
 1UQ  H1   H  HOH1   0   0.478   4.4781  -1.3271   1.2044
 1UQ  H2   H  HCH3   0   0.256   5.6953   0.8992  -1.4369
 1UQ  H3   H  HCH3   0   0.245   6.3028   1.2416   0.1911
 1UQ  H4   H  HCH3   0   0.248   6.3958  -0.4022  -0.4744
 1UQ  H5   H  HCH2   0   0.318   1.9431  -0.6763   0.5716
 1UQ  H6   H  HCH2   0   0.278   2.1847   0.8449   1.4360
 1UQ  H9   H  HCR6   0   0.235  -2.4110   1.1880   2.4245
 1UQ  H10  H  HCR6   0   0.243  -3.9955   1.9486  -2.1821
 1UQ  H11  H  HCR6   0   0.236  -1.8464   0.8174  -1.7947
 1UQ  H12  H  HCH1   0   0.245  -0.3906   0.3893   1.6474
 1UQ  H7   H  HCR6   0   0.244  -5.3820   2.6894  -0.2685
 1UQ  H8   H  HCR6   0   0.244  -4.5798   2.2847   2.0444

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
 1UQ  O11  P9   deloc     1.528  0.020  1.528
 1UQ  O1   C2   double    1.222  0.020  1.222
 1UQ  P9   O12  deloc     1.529  0.020  1.529
 1UQ  P9   O10  deloc     1.538  0.020  1.538
 1UQ  P9   C8   single    1.890  0.020  1.890
 1UQ  S7   C8   single    1.834  0.020  1.834
 1UQ  S7   C6   single    1.809  0.020  1.809
 1UQ  C8   C13  single    1.494  0.020  1.494
 1UQ  C2   C6   single    1.507  0.020  1.507
 1UQ  C2   N3   single    1.353  0.020  1.353
 1UQ  O4   N3   single    1.371  0.020  1.371
 1UQ  N3   C5   single    1.442  0.020  1.442
 1UQ  C13  C14  aromatic  1.394  0.020  1.394
 1UQ  C13  C16  aromatic  1.397  0.020  1.397
 1UQ  C14  C15  aromatic  1.389  0.020  1.389
 1UQ  C16  C17  aromatic  1.388  0.020  1.388
 1UQ  C15  C19  aromatic  1.389  0.020  1.389
 1UQ  C17  C19  aromatic  1.390  0.020  1.390
 1UQ  O4   H1   single    0.850  0.020  0.980
 1UQ  C5   H2   single    0.970  0.020  1.090
 1UQ  C5   H3   single    0.970  0.020  1.090
 1UQ  C5   H4   single    0.970  0.020  1.090
 1UQ  C6   H5   single    0.970  0.020  1.090
 1UQ  C6   H6   single    0.970  0.020  1.090
 1UQ  C19  H7   single    0.930  0.020  1.080
 1UQ  C15  H8   single    0.930  0.020  1.080
 1UQ  C14  H9   single    0.930  0.020  1.080
 1UQ  C17  H10  single    0.930  0.020  1.080
 1UQ  C16  H11  single    0.930  0.020  1.080
 1UQ  C8   H12  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
 1UQ  N3   C2   O1   121.47  3.000
 1UQ  N3   C2   C6   115.75  3.000
 1UQ  O1   C2   C6   122.77  3.000
 1UQ  H1   O4   N3   106.25  3.000
 1UQ  H4   C5   H3   109.01  3.000
 1UQ  H4   C5   H2   108.40  3.000
 1UQ  H3   C5   H2   108.90  3.000
 1UQ  H4   C5   N3   109.78  3.000
 1UQ  H3   C5   N3   111.34  3.000
 1UQ  H2   C5   N3   109.36  3.000
 1UQ  H6   C6   H5   107.59  3.000
 1UQ  H6   C6   S7   110.34  3.000
 1UQ  H5   C6   S7   107.20  3.000
 1UQ  H6   C6   C2   109.83  3.000
 1UQ  H5   C6   C2   112.57  3.000
 1UQ  S7   C6   C2   109.26  3.000
 1UQ  H7   C19  C17  120.35  3.000
 1UQ  H7   C19  C15  120.48  3.000
 1UQ  C17  C19  C15  119.17  3.000
 1UQ  H8   C15  C14  119.74  3.000
 1UQ  H8   C15  C19  120.11  3.000
 1UQ  C14  C15  C19  120.15  3.000
 1UQ  H9   C14  C13  119.18  3.000
 1UQ  H9   C14  C15  119.51  3.000
 1UQ  C13  C14  C15  121.31  3.000
 1UQ  H10  C17  C16  119.62  3.000
 1UQ  H10  C17  C19  119.87  3.000
 1UQ  C16  C17  C19  120.50  3.000
 1UQ  H11  C16  C13  119.39  3.000
 1UQ  H11  C16  C17  119.70  3.000
 1UQ  C13  C16  C17  120.91  3.000
 1UQ  C8   C13  C16  121.63  3.000
 1UQ  C16  C13  C14  117.95  3.000
 1UQ  C8   C13  C14  120.38  3.000
 1UQ  H12  C8   S7   106.70  3.000
 1UQ  H12  C8   P9   108.34  3.000
 1UQ  S7   C8   P9   114.09  3.000
 1UQ  H12  C8   C13  108.30  3.000
 1UQ  S7   C8   C13  108.30  3.000
 1UQ  P9   C8   C13  110.90  3.000
 1UQ  O10  P9   O11  113.99  3.000
 1UQ  O10  P9   O12  113.41  3.000
 1UQ  O11  P9   O12  114.77  3.000
 1UQ  O10  P9   C8   104.91  3.000
 1UQ  O12  P9   C8   102.61  3.000
 1UQ  O11  P9   C8   105.58  3.000
 1UQ  C8   S7   C6    98.96  3.000
 1UQ  C5   N3   O4   114.61  3.000
 1UQ  C5   N3   C2   124.89  3.000
 1UQ  O4   N3   C2   118.04  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
 1UQ  CONST_01  C13  C14  C15  C19    0.00   0.0  0
 1UQ  CONST_02  C13  C16  C17  C19    0.00   0.0  0
 1UQ  CONST_03  C16  C13  C14  C15    0.00   0.0  0
 1UQ  CONST_04  C16  C17  C19  C15    0.00   0.0  0
 1UQ  CONST_05  C17  C16  C13  C14    0.00   0.0  0
 1UQ  CONST_06  C17  C19  C15  C14    0.00   0.0  0
 1UQ  CONST_07  C8   C13  C14  C15  180.00   0.0  0
 1UQ  CONST_08  C8   C13  C16  C17  180.00   0.0  0
 1UQ  CONST_09  H9   C14  C15  C19  180.00   0.0  0
 1UQ  CONST_10  H11  C16  C17  C19  180.00   0.0  0
 1UQ  CONST_11  H10  C17  C19  C15  180.00   0.0  0
 1UQ  CONST_12  H7   C19  C15  C14  180.00   0.0  0
 1UQ  CONST_13  H8   C15  C19  C17  180.00   0.0  0
 1UQ  CONST_14  O1   C2   N3   O4   180.00   0.0  0
 1UQ  CONST_15  C6   C2   N3   O4     0.00   0.0  0
 1UQ  CONST_16  O1   C2   N3   C5     0.00   0.0  0
 1UQ  CONST_17  C6   C2   N3   C5   180.00   0.0  0
 1UQ  Var_01    O1   C2   C6   S7     3.96  30.0  1
 1UQ  Var_02    H2   C5   N3   C2   -20.89  30.0  3
 1UQ  Var_03    H5   C6   S7   C8    46.85  30.0  3

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
 1UQ  chir_01  C8  P9  S7  C13  negativ

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
 1UQ  plan-1  C19  0.020
 1UQ  plan-1  C15  0.020
 1UQ  plan-1  C14  0.020
 1UQ  plan-1  C17  0.020
 1UQ  plan-1  C16  0.020
 1UQ  plan-1  C13  0.020
 1UQ  plan-1  C8   0.020
 1UQ  plan-1  H9   0.020
 1UQ  plan-1  H10  0.020
 1UQ  plan-1  H11  0.020
 1UQ  plan-1  H7   0.020
 1UQ  plan-1  H8   0.020
 1UQ  plan-2  C2   0.020
 1UQ  plan-2  O4   0.020
 1UQ  plan-2  C5   0.020
 1UQ  plan-2  C6   0.020
 1UQ  plan-2  O1   0.020
 1UQ  plan-2  N3   0.020

