# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 13:58:46 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  32  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 OK
;

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   0.565   3.3029   0.6544  -0.4117
 1UQ  O4   O  OH1   0  -0.542   4.4766  -0.0254   1.4791
 1UQ  C5   C  CH3   0  -0.515   5.7733   0.7776  -0.3393
 1UQ  C6   C  CH2   0  -0.675   2.0721   0.2759   0.3831
 1UQ  C19  C  CR16  0  -0.263  -4.2724   2.3975   0.0701
 1UQ  C15  C  CR16  0  -0.239  -3.7709   2.0729   1.3230
 1UQ  C14  C  CR16  0  -0.295  -2.6079   1.3233   1.4338
 1UQ  C17  C  CR16  0  -0.241  -3.6052   1.9668  -1.0695
 1UQ  C16  C  CR16  0  -0.273  -2.4453   1.2135  -0.9591
 1UQ  C13  C  CR6   0   0.142  -1.9312   0.8931   0.2959
 1UQ  C8   C  CH1   0  -0.748  -0.6923   0.0511   0.4473
 1UQ  P9   P  P     0   1.405  -1.1128  -1.6855   0.1025
 1UQ  O12  O  OH1   0  -0.742  -2.2141  -2.0705   1.2117
 1UQ  O11  O  O     0  -0.700  -1.5157  -1.9703  -1.2946
 1UQ  O10  O  OH1   0  -0.738   0.1848  -2.4459   0.6504
 1UQ  S7   S  S2    0   0.041   0.6373   0.6106  -0.6746
 1UQ  O1   O  O     0  -0.482   3.2186   1.1599  -1.5201
 1UQ  N3   N  NT    0  -0.195   4.4844   0.3799   0.1712
 1UQ  H1   H  HOH1  0   0.482   4.6133  -0.9835   1.4684
 1UQ  H2   H  HCH3  0   0.259   5.6770   1.0513  -1.3850
 1UQ  H3   H  HCH3  0   0.251   6.1673   1.6299   0.2159
 1UQ  H4   H  HCH3  0   0.253   6.4735  -0.0533  -0.2623
 1UQ  H5   H  HCH2  0   0.308   2.0973  -0.7735   0.6738
 1UQ  H6   H  HCH2  0   0.311   2.0087   0.8733   1.2951
 1UQ  H8   H  HCR6  0   0.260  -4.2837   2.4017   2.2174
 1UQ  H9   H  HCR6  0   0.260  -2.2194   1.0767   2.4144
 1UQ  H10  H  HCR6  0   0.261  -3.9916   2.2129  -2.0499
 1UQ  H11  H  HCR6  0   0.258  -1.9414   0.8838  -1.8594
 1UQ  H12  H  HCH1  0   0.342  -0.3374   0.1285   1.4781
 1UQ  H13  H  HOH1  0   0.494  -3.1263  -1.9981   0.9029
 1UQ  H14  H  HOH1  0   0.499   0.2857  -3.3488   0.3182
 1UQ  H7   H  HCR6  0   0.260  -5.1773   2.9843  -0.0188

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   double    1.482  0.020  1.482
 1UQ  O1   C2   double    1.221  0.020  1.221
 1UQ  P9   O12  single    1.610  0.020  1.610
 1UQ  P9   O10  single    1.601  0.020  1.601
 1UQ  P9   C8   single    1.820  0.020  1.820
 1UQ  S7   C8   single    1.827  0.020  1.827
 1UQ  S7   C6   single    1.814  0.020  1.814
 1UQ  C8   C13  single    1.506  0.020  1.506
 1UQ  C2   C6   single    1.513  0.020  1.513
 1UQ  C2   N3   single    1.346  0.020  1.346
 1UQ  O4   N3   single    1.369  0.020  1.369
 1UQ  N3   C5   single    1.442  0.020  1.442
 1UQ  C13  C14  aromatic  1.392  0.020  1.392
 1UQ  C13  C16  aromatic  1.394  0.020  1.394
 1UQ  C14  C15  aromatic  1.388  0.020  1.388
 1UQ  C16  C17  aromatic  1.388  0.020  1.388
 1UQ  C15  C19  aromatic  1.388  0.020  1.388
 1UQ  C17  C19  aromatic  1.389  0.020  1.389
 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
 1UQ  O12  H13  single    0.850  0.020  0.980
 1UQ  O10  H14  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
 1UQ  N3   C2   O1   122.56  3.000
 1UQ  N3   C2   C6   115.82  3.000
 1UQ  O1   C2   C6   121.62  3.000
 1UQ  H1   O4   N3   106.36  3.000
 1UQ  H4   C5   H3   109.13  3.000
 1UQ  H4   C5   H2   108.51  3.000
 1UQ  H3   C5   H2   108.99  3.000
 1UQ  H4   C5   N3   109.83  3.000
 1UQ  H3   C5   N3   110.98  3.000
 1UQ  H2   C5   N3   109.35  3.000
 1UQ  H6   C6   H5   107.79  3.000
 1UQ  H6   C6   S7   109.88  3.000
 1UQ  H5   C6   S7   110.59  3.000
 1UQ  H6   C6   C2   110.42  3.000
 1UQ  H5   C6   C2   111.25  3.000
 1UQ  S7   C6   C2   106.91  3.000
 1UQ  H7   C19  C17  120.16  3.000
 1UQ  H7   C19  C15  120.20  3.000
 1UQ  C17  C19  C15  119.64  3.000
 1UQ  H8   C15  C14  119.68  3.000
 1UQ  H8   C15  C19  120.25  3.000
 1UQ  C14  C15  C19  120.07  3.000
 1UQ  H9   C14  C13  119.69  3.000
 1UQ  H9   C14  C15  119.72  3.000
 1UQ  C13  C14  C15  120.59  3.000
 1UQ  H10  C17  C16  119.60  3.000
 1UQ  H10  C17  C19  120.09  3.000
 1UQ  C16  C17  C19  120.30  3.000
 1UQ  H11  C16  C13  120.46  3.000
 1UQ  H11  C16  C17  119.21  3.000
 1UQ  C13  C16  C17  120.32  3.000
 1UQ  C8   C13  C16  121.51  3.000
 1UQ  C16  C13  C14  119.06  3.000
 1UQ  C8   C13  C14  119.39  3.000
 1UQ  H12  C8   S7   108.73  3.000
 1UQ  H12  C8   P9   108.74  3.000
 1UQ  S7   C8   P9   110.12  3.000
 1UQ  H12  C8   C13  108.81  3.000
 1UQ  S7   C8   C13  111.46  3.000
 1UQ  P9   C8   C13  108.93  3.000
 1UQ  O10  P9   O11  116.86  3.000
 1UQ  O10  P9   O12  101.84  3.000
 1UQ  O11  P9   O12  114.69  3.000
 1UQ  O10  P9   C8   101.60  3.000
 1UQ  O12  P9   C8   104.82  3.000
 1UQ  O11  P9   C8   115.15  3.000
 1UQ  H13  O12  P9   114.07  3.000
 1UQ  H14  O10  P9   114.23  3.000
 1UQ  C8   S7   C6    99.27  3.000
 1UQ  C5   N3   O4   115.14  3.000
 1UQ  C5   N3   C2   125.10  3.000
 1UQ  O4   N3   C2   117.98  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     3.93  30.0  2
 1UQ  Var_02    H2   C5   N3   C2   -17.23  30.0  3
 1UQ  Var_03    H5   C6   S7   C8    57.34  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  H8   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-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

