# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 08:23:12 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: N-sulfamoyl-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)N[C@@H](Cc1ccccc1)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
 CXA  CXA  N-sulfamoyl-L-phenylalanine  ligand  27  16  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CXA
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
 CXA  C1    C  CR6    0   0.156  -1.2483  -0.2009  -1.4873
 CXA  C2    C  CR16   0  -0.294  -0.4576  -1.2305  -1.9911
 CXA  C3    C  CR16   0  -0.242   0.1640  -1.1124  -3.2268
 CXA  C4    C  CR16   0  -0.275   0.0046   0.0428  -3.9803
 CXA  C5    C  CR16   0  -0.241  -0.7844   1.0756  -3.4899
 CXA  C6    C  CR16   0  -0.303  -1.4035   0.9508  -2.2544
 CXA  C12   C  CH2    0  -0.504  -1.8869  -0.3078  -0.1339
 CXA  C13   C  CH1    0  -0.219  -0.9786   0.2085   0.9932
 CXA  C14   C  C      0   0.435  -1.6821   0.0483   2.3672
 CXA  O15   O  OC    -1  -0.590  -1.1238  -0.6897   3.2023
 CXA  O16   O  O      0  -0.596  -2.7511   0.6664   2.4953
 CXA  N17   N  NC1    0  -0.742   0.2816  -0.5254   1.0063
 CXA  S18   S  S      0   1.480   1.7037   0.1752   0.6443
 CXA  N19   N  NC2    0  -0.895   2.2384   0.7223   2.1241
 CXA  O20   O  OS     0  -0.656   1.4497   1.2602  -0.2885
 CXA  O21   O  OS     0  -0.681   2.6606  -0.8484   0.2635
 CXA  HC2   H  HCR6   0   0.235  -0.3297  -2.1363  -1.4111
 CXA  HC3   H  HCR6   0   0.246   0.7727  -1.9250  -3.6033
 CXA  HC4   H  HCR6   0   0.247   0.4865   0.1360  -4.9452
 CXA  HC5   H  HCR6   0   0.247  -0.9204   1.9776  -4.0736
 CXA  HC6   H  HCR6   0   0.238  -2.0190   1.7613  -1.8793
 CXA  H121  H  HCH2   0   0.240  -2.1462  -1.3490   0.0770
 CXA  H122  H  HCH2   0   0.247  -2.8129   0.2677  -0.1101
 CXA  HC13  H  HCH1   0   0.260  -0.7995   1.2736   0.8260
 CXA  HN17  H  HNC1   0   0.401   0.3294  -1.1137   1.8390
 CXA  H191  H  HNC2   0   0.406   3.1997   1.0458   2.0746
 CXA  H192  H  HNC2   0   0.402   1.6539   1.4692   2.4862

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
 CXA  C1   C2    aromatic  1.392  0.020  1.392
 CXA  C1   C6    aromatic  1.392  0.020  1.392
 CXA  C1   C12   single    1.500  0.020  1.500
 CXA  C2   C3    aromatic  1.388  0.020  1.388
 CXA  C2   HC2   single    0.930  0.020  1.080
 CXA  C3   C4    aromatic  1.388  0.020  1.388
 CXA  C3   HC3   single    0.930  0.020  1.080
 CXA  C4   C5    aromatic  1.389  0.020  1.389
 CXA  C4   HC4   single    0.930  0.020  1.080
 CXA  C5   C6    aromatic  1.388  0.020  1.388
 CXA  C5   HC5   single    0.930  0.020  1.080
 CXA  C6   HC6   single    0.930  0.020  1.080
 CXA  C12  C13   single    1.537  0.020  1.537
 CXA  C12  H121  single    0.970  0.020  1.090
 CXA  C12  H122  single    0.970  0.020  1.090
 CXA  C13  C14   single    1.552  0.020  1.552
 CXA  C13  N17   single    1.458  0.020  1.458
 CXA  C13  HC13  single    0.970  0.020  1.090
 CXA  C14  O15   deloc     1.246  0.020  1.246
 CXA  C14  O16   deloc     1.241  0.020  1.241
 CXA  N17  S18   single    1.626  0.020  1.626
 CXA  N17  HN17  single    0.890  0.020  1.040
 CXA  S18  N19   single    1.666  0.020  1.666
 CXA  S18  O20   double    1.453  0.020  1.453
 CXA  S18  O21   double    1.452  0.020  1.452
 CXA  N19  H191  single    0.890  0.020  1.040
 CXA  N19  H192  single    0.890  0.020  1.040

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
 CXA  C12   C1   C6    120.56  3.000
 CXA  C12   C1   C2    121.02  3.000
 CXA  C6    C1   C2    118.39  3.000
 CXA  HC2   C2   C3    119.66  3.000
 CXA  HC2   C2   C1    119.45  3.000
 CXA  C3    C2   C1    120.89  3.000
 CXA  HC3   C3   C4    120.01  3.000
 CXA  HC3   C3   C2    119.82  3.000
 CXA  C4    C3   C2    120.16  3.000
 CXA  HC4   C4   C5    120.23  3.000
 CXA  HC4   C4   C3    120.28  3.000
 CXA  C5    C4   C3    119.49  3.000
 CXA  HC5   C5   C6    119.92  3.000
 CXA  HC5   C5   C4    120.02  3.000
 CXA  C6    C5   C4    120.06  3.000
 CXA  HC6   C6   C5    119.60  3.000
 CXA  HC6   C6   C1    119.39  3.000
 CXA  C5    C6   C1    121.01  3.000
 CXA  H122  C12  H121  107.27  3.000
 CXA  H122  C12  C13   107.97  3.000
 CXA  H121  C12  C13   108.58  3.000
 CXA  H122  C12  C1    110.09  3.000
 CXA  H121  C12  C1    110.04  3.000
 CXA  C13   C12  C1    112.71  3.000
 CXA  HC13  C13  N17   110.49  3.000
 CXA  HC13  C13  C14   108.08  3.000
 CXA  N17   C13  C14   109.38  3.000
 CXA  HC13  C13  C12   108.18  3.000
 CXA  N17   C13  C12   110.38  3.000
 CXA  C14   C13  C12   110.29  3.000
 CXA  O16   C14  O15   127.69  3.000
 CXA  O16   C14  C13   115.49  3.000
 CXA  O15   C14  C13   116.82  3.000
 CXA  HN17  N17  S18   112.89  3.000
 CXA  HN17  N17  C13   109.75  3.000
 CXA  S18   N17  C13   122.48  3.000
 CXA  O21   S18  O20   118.24  3.000
 CXA  O21   S18  N19   104.65  3.000
 CXA  O20   S18  N19   112.40  3.000
 CXA  O21   S18  N17   109.33  3.000
 CXA  O20   S18  N17   108.16  3.000
 CXA  N19   S18  N17   102.97  3.000
 CXA  H192  N19  H191  109.15  3.000
 CXA  H192  N19  S18   111.94  3.000
 CXA  H191  N19  S18   111.42  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
 CXA  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 CXA  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 CXA  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 CXA  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 CXA  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 CXA  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 CXA  CONST_07  C12   C1   C2   C3   180.00   0.0  0
 CXA  CONST_08  C12   C1   C6   C5   180.00   0.0  0
 CXA  CONST_09  HC3   C3   C2   C1   180.00   0.0  0
 CXA  CONST_10  HC5   C5   C6   C1   180.00   0.0  0
 CXA  CONST_11  HC6   C6   C1   C2   180.00   0.0  0
 CXA  CONST_12  HC4   C4   C3   C2   180.00   0.0  0
 CXA  CONST_13  HC2   C2   C3   C4   180.00   0.0  0
 CXA  Var_01    C13   C12  C1   C2    88.49  30.0  2
 CXA  Var_02    N19   S18  N17  C13   89.97  30.0  3
 CXA  Var_03    H191  N19  S18  N17  170.22  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
 CXA  chir_01  C13  C12  C14  N17  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
 CXA  plan-1  C1   0.020
 CXA  plan-1  C2   0.020
 CXA  plan-1  C3   0.020
 CXA  plan-1  C4   0.020
 CXA  plan-1  C5   0.020
 CXA  plan-1  C6   0.020
 CXA  plan-1  C12  0.020
 CXA  plan-1  HC2  0.020
 CXA  plan-1  HC3  0.020
 CXA  plan-1  HC4  0.020
 CXA  plan-1  HC5  0.020
 CXA  plan-1  HC6  0.020
 CXA  plan-2  C13  0.020
 CXA  plan-2  C14  0.020
 CXA  plan-2  O15  0.020
 CXA  plan-2  O16  0.020

