# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 04:04:11 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: O-[(4-cyanophenyl)sulfonyl]-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CO[S](=O)(=O)c1ccc(cc1)C#N)C(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
 P5U  P5U  O-[(4-cyanophenyl)sulfonyl]-L-serine  ligand  27  18  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_P5U
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
 P5U  N     N  NH2    0  -0.783   3.9242  -0.4830  -0.8573
 P5U  CA    C  CH1    0  -0.261   2.8566   0.4953  -0.7948
 P5U  C     C  C      0   0.388   3.2656   1.9346  -0.3600
 P5U  O     O  O      0  -0.593   4.4643   2.1291  -0.0960
 P5U  CB    C  CH2    0  -0.173   1.7624   0.0195   0.1417
 P5U  C03   C  C      0  -0.227  -1.2862  -0.8442   0.2249
 P5U  C04   C  C1     0  -0.212  -1.6763  -0.0640   1.3032
 P5U  C05   C  C1     0  -0.224  -2.7270   0.8238   1.1452
 P5U  C06   C  C      0   0.021  -3.3685   0.9135  -0.0870
 P5U  C07   C  CSP    0   0.070  -4.4548   1.8278  -0.2488
 P5U  C09   C  C1     0  -0.226  -2.9706   0.1224  -1.1647
 P5U  C10   C  C1     0  -0.209  -1.9221  -0.7642  -1.0077
 P5U  N08   N  NS     0  -0.235  -5.3316   2.5626  -0.3781
 P5U  O01   O  OS     0  -0.631  -0.1830  -3.1575  -0.3696
 P5U  O11   O  OC2    0  -0.568   1.2381  -1.2278  -0.3828
 P5U  O18   O  OS     0  -0.635   0.4074  -2.0692   1.8095
 P5U  S02   S  S      0   1.483   0.0761  -1.9648   0.4037
 P5U  H1    H  HNH2   0   0.344   4.5131  -0.2691  -1.6523
 P5U  H2    H  HNH2   0   0.330   4.5264  -0.3500  -0.0527
 P5U  HA    H  HCH1   0   0.244   2.4172   0.5819  -1.7955
 P5U  HB3   H  HCH2   0   0.247   2.1556  -0.1508   1.1470
 P5U  HB2   H  HCH2   0   0.250   0.9609   0.7567   0.1901
 P5U  H171  H  H      0   0.305  -1.1776  -0.1374   2.2591
 P5U  H181  H  H      0   0.300  -3.0438   1.4401   1.9746
 P5U  H041  H  H      0   0.300  -3.4780   0.1988  -2.1159
 P5U  H051  H  H      0   0.304  -1.6177  -1.3827  -1.8410
 P5U  OXT   O  OC    -1  -0.612   2.3389   2.7690  -0.3203

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
 P5U  N    CA    single    1.449  0.020  1.449
 P5U  O01  S02   deloc     1.445  0.020  1.445
 P5U  C05  C04   aromatic  1.385  0.020  1.385
 P5U  C05  C06   aromatic  1.392  0.020  1.392
 P5U  C04  C03   aromatic  1.387  0.020  1.387
 P5U  N08  C07   triple    1.151  0.020  1.151
 P5U  CA   C     single    1.558  0.020  1.558
 P5U  CA   CB    single    1.517  0.020  1.517
 P5U  C07  C06   single    1.429  0.020  1.429
 P5U  C    O     deloc     1.243  0.020  1.243
 P5U  C06  C09   aromatic  1.395  0.020  1.395
 P5U  C03  S02   single    1.773  0.020  1.773
 P5U  C03  C10   aromatic  1.389  0.020  1.389
 P5U  S02  O18   deloc     1.448  0.020  1.448
 P5U  S02  O11   single    1.585  0.020  1.585
 P5U  O11  CB    single    1.451  0.020  1.451
 P5U  C09  C10   aromatic  1.382  0.020  1.382
 P5U  N    H1    single    0.890  0.020  1.040
 P5U  N    H2    single    0.890  0.020  1.040
 P5U  CA   HA    single    0.970  0.020  1.090
 P5U  CB   HB3   single    0.970  0.020  1.090
 P5U  CB   HB2   single    0.970  0.020  1.090
 P5U  C04  H171  single    0.930  0.020  1.080
 P5U  C05  H181  single    0.930  0.020  1.080
 P5U  C09  H041  single    0.930  0.020  1.080
 P5U  C10  H051  single    0.930  0.020  1.080
 P5U  C    OXT   deloc     1.248  0.020  1.248

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
 P5U  H2    N    H1   104.48  3.000
 P5U  H2    N    CA   108.35  3.000
 P5U  H1    N    CA   108.65  3.000
 P5U  HA    CA   CB   107.41  3.000
 P5U  HA    CA   C    106.67  3.000
 P5U  CB    CA   C    107.87  3.000
 P5U  HA    CA   N    108.01  3.000
 P5U  CB    CA   N    110.26  3.000
 P5U  C     CA   N    116.24  3.000
 P5U  OXT   C    O    127.23  3.000
 P5U  OXT   C    CA   115.57  3.000
 P5U  O     C    CA   117.20  3.000
 P5U  HB2   CB   HB3  109.21  3.000
 P5U  HB2   CB   O11  109.37  3.000
 P5U  HB3   CB   O11  109.19  3.000
 P5U  HB2   CB   CA   110.22  3.000
 P5U  HB3   CB   CA   110.93  3.000
 P5U  O11   CB   CA   107.89  3.000
 P5U  S02   C03  C10  118.53  3.000
 P5U  C10   C03  C04  121.91  3.000
 P5U  S02   C03  C04  119.55  3.000
 P5U  H171  C04  C05  119.65  3.000
 P5U  H171  C04  C03  121.31  3.000
 P5U  C05   C04  C03  119.04  3.000
 P5U  H181  C05  C06  120.49  3.000
 P5U  H181  C05  C04  120.03  3.000
 P5U  C06   C05  C04  119.47  3.000
 P5U  C09   C06  C07  119.49  3.000
 P5U  C09   C06  C05  121.06  3.000
 P5U  C07   C06  C05  119.45  3.000
 P5U  N08   C07  C06  180.00  3.000
 P5U  H041  C09  C10  120.10  3.000
 P5U  H041  C09  C06  120.40  3.000
 P5U  C10   C09  C06  119.50  3.000
 P5U  H051  C10  C09  119.53  3.000
 P5U  H051  C10  C03  121.46  3.000
 P5U  C09   C10  C03  119.02  3.000
 P5U  S02   O11  CB   119.03  3.000
 P5U  O18   S02  O11  110.34  3.000
 P5U  O11   S02  O01  104.46  3.000
 P5U  O18   S02  O01  120.07  3.000
 P5U  O11   S02  C03  102.67  3.000
 P5U  O18   S02  C03  108.62  3.000
 P5U  O01   S02  C03  109.26  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
 P5U  CONST_01  C06   C05  C04  C03    0.00   0.0  0
 P5U  CONST_02  C06   C09  C10  C03    0.00   0.0  0
 P5U  CONST_03  C09   C06  C05  C04    0.00   0.0  0
 P5U  CONST_04  C09   C10  C03  C04    0.00   0.0  0
 P5U  CONST_05  C10   C03  C04  C05    0.00   0.0  0
 P5U  CONST_06  C10   C09  C06  C05    0.00   0.0  0
 P5U  CONST_07  C07   C06  C05  C04  180.00   0.0  0
 P5U  CONST_08  S02   C03  C04  C05  180.00   0.0  0
 P5U  CONST_09  C10   C09  C06  C07  180.00   0.0  0
 P5U  CONST_10  S02   C03  C10  C09  180.00   0.0  0
 P5U  CONST_11  H181  C05  C04  C03  180.00   0.0  0
 P5U  CONST_12  H041  C09  C10  C03  180.00   0.0  0
 P5U  CONST_13  H051  C10  C03  C04  180.00   0.0  0
 P5U  CONST_14  H171  C04  C05  C06  180.00   0.0  0
 P5U  Var_01    O01   S02  C03  C04  144.35  30.0  2
 P5U  Var_02    C03   S02  O11  CB    66.84  30.0  1
 P5U  Var_03    HB3   CB   O11  S02   59.05  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
 P5U  chir_01  CA  N  C  CB  positiv

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
 P5U  plan-1  C03   0.020
 P5U  plan-1  C04   0.020
 P5U  plan-1  C05   0.020
 P5U  plan-1  C06   0.020
 P5U  plan-1  C07   0.020
 P5U  plan-1  C09   0.020
 P5U  plan-1  C10   0.020
 P5U  plan-1  N08   0.020
 P5U  plan-1  S02   0.020
 P5U  plan-1  H171  0.020
 P5U  plan-1  H181  0.020
 P5U  plan-1  H041  0.020
 P5U  plan-1  H051  0.020
 P5U  plan-2  CA    0.020
 P5U  plan-2  C     0.020
 P5U  plan-2  O     0.020
 P5U  plan-2  OXT   0.020

