# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 05:42:23 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  28  16  .  2021-08-08  2021-08-08  
;
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   0.142  -1.2549  -0.3248  -1.5464
 CXA  C2    C  CR16  0  -0.294  -0.3757  -1.2749  -2.0579
 CXA  C3    C  CR16  0  -0.240   0.2271  -1.0918  -3.2953
 CXA  C4    C  CR16  0  -0.272  -0.0384   0.0507  -4.0380
 CXA  C5    C  CR16  0  -0.241  -0.9119   1.0072  -3.5363
 CXA  C6    C  CR16  0  -0.300  -1.5130   0.8183  -2.2999
 CXA  C12   C  CH2   0  -0.530  -1.8823  -0.4922  -0.1920
 CXA  C13   C  CH1   0  -0.203  -1.0216   0.1635   0.8941
 CXA  C14   C  C     0   0.578  -1.7311   0.1927   2.2427
 CXA  O15   O  OH1   0  -0.584  -0.8841   0.2821   3.2549
 CXA  O16   O  O     0  -0.434  -2.9283   0.1795   2.3679
 CXA  N17   N  NC1   0  -0.760   0.2726  -0.4625   0.9723
 CXA  S18   S  S     0   1.505   1.7034   0.2966   0.8319
 CXA  N19   N  NC2   0  -0.890   2.3167   0.1525   2.3583
 CXA  O20   O  OS    0  -0.658   1.4101   1.6708   0.4578
 CXA  O21   O  OS    0  -0.664   2.6030  -0.4724  -0.0055
 CXA  HC2   H  HCR6  0   0.242  -0.1642  -2.1722  -1.4889
 CXA  HC3   H  HCR6  0   0.252   0.9045  -1.8432  -3.6803
 CXA  HC4   H  HCR6  0   0.253   0.4288   0.1938  -5.0039
 CXA  HC5   H  HCR6  0   0.252  -1.1289   1.8993  -4.1102
 CXA  HC6   H  HCR6  0   0.247  -2.1956   1.5681  -1.9154
 CXA  H121  H  HCH2  0   0.266  -2.0163  -1.5511   0.0435
 CXA  H122  H  HCH2  0   0.272  -2.8715  -0.0353  -0.1804
 CXA  HC13  H  HCH1  0   0.327  -0.8705   1.2125   0.6210
 CXA  HO15  H  HOH1  0   0.488  -1.3699   0.3381   4.0921
 CXA  HN17  H  HNC1  0   0.424   0.3194  -1.4466   1.2014
 CXA  H191  H  HNC2  0   0.412   3.2941   0.4224   2.4025
 CXA  H192  H  HNC2  0   0.408   1.7754   0.6648   3.0462

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  1.393  0.020  1.393
 CXA  C1   C12   single    1.502  0.020  1.502
 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    1.533  0.020  1.533
 CXA  C12  H121  single    0.970  0.020  1.090
 CXA  C12  H122  single    0.970  0.020  1.090
 CXA  C13  C14   single    1.524  0.020  1.524
 CXA  C13  N17   single    1.440  0.020  1.440
 CXA  C13  HC13  single    0.970  0.020  1.090
 CXA  C14  O15   single    1.323  0.020  1.323
 CXA  C14  O16   double    1.204  0.020  1.204
 CXA  O15  HO15  single    0.850  0.020  0.980
 CXA  N17  S18   single    1.626  0.020  1.626
 CXA  N17  HN17  single    0.860  0.020  1.020
 CXA  S18  N19   single    1.651  0.020  1.651
 CXA  S18  O20   double    1.454  0.020  1.454
 CXA  S18  O21   double    1.450  0.020  1.450
 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    120.11  3.000
 CXA  C12   C1   C2    121.28  3.000
 CXA  C6    C1   C2    118.58  3.000
 CXA  HC2   C2   C3    119.51  3.000
 CXA  HC2   C2   C1    119.71  3.000
 CXA  C3    C2   C1    120.78  3.000
 CXA  HC3   C3   C4    120.04  3.000
 CXA  HC3   C3   C2    119.81  3.000
 CXA  C4    C3   C2    120.15  3.000
 CXA  HC4   C4   C5    120.18  3.000
 CXA  HC4   C4   C3    120.24  3.000
 CXA  C5    C4   C3    119.58  3.000
 CXA  HC5   C5   C6    119.84  3.000
 CXA  HC5   C5   C4    120.13  3.000
 CXA  C6    C5   C4    120.03  3.000
 CXA  HC6   C6   C5    119.64  3.000
 CXA  HC6   C6   C1    119.48  3.000
 CXA  C5    C6   C1    120.88  3.000
 CXA  H122  C12  H121  107.01  3.000
 CXA  H122  C12  C13   108.83  3.000
 CXA  H121  C12  C13   109.30  3.000
 CXA  H122  C12  C1    110.00  3.000
 CXA  H121  C12  C1    110.70  3.000
 CXA  C13   C12  C1    110.89  3.000
 CXA  HC13  C13  N17   107.83  3.000
 CXA  HC13  C13  C14   105.47  3.000
 CXA  N17   C13  C14   112.25  3.000
 CXA  HC13  C13  C12   108.10  3.000
 CXA  N17   C13  C12   110.93  3.000
 CXA  C14   C13  C12   111.94  3.000
 CXA  O16   C14  O15   123.91  3.000
 CXA  O16   C14  C13   123.69  3.000
 CXA  O15   C14  C13   112.35  3.000
 CXA  HO15  O15  C14   110.11  3.000
 CXA  HN17  N17  S18   115.67  3.000
 CXA  HN17  N17  C13   118.48  3.000
 CXA  S18   N17  C13   125.69  3.000
 CXA  O21   S18  O20   118.55  3.000
 CXA  O21   S18  N19   104.90  3.000
 CXA  O20   S18  N19   113.28  3.000
 CXA  O21   S18  N17   110.39  3.000
 CXA  O20   S18  N17   106.61  3.000
 CXA  N19   S18  N17   101.90  3.000
 CXA  H192  N19  H191  110.50  3.000
 CXA  H192  N19  S18   112.62  3.000
 CXA  H191  N19  S18   112.00  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  CONST_14  HO15  O15  C14  C13  180.00   0.0  0
 CXA  Var_01    C13   C12  C1   C2    90.90  30.0  2
 CXA  Var_02    N19   S18  N17  C13  112.31  30.0  3
 CXA  Var_03    H191  N19  S18  N17  169.03  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
 CXA  plan-2  HO15  0.020

