# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 09:39:51 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (2~{S})-6-azanyl-2-(sulfamoylamino)hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](N[S](N)(=O)=O)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
 7B0  7B0  '(2~{S})-6-azanyl-2-(sulfamoylamino)hexanoic acid'  ligand  28  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7B0
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
 7B0  C2   C  C      0   0.436   1.2366   2.2269   0.2431
 7B0  O4   O  OS     0  -0.677   0.8609  -1.9454  -1.0432
 7B0  C8   C  CH2    0  -0.414  -1.9850   0.0375  -0.1666
 7B0  C11  C  CH2    0  -0.426  -3.4535   0.2817   0.1532
 7B0  C14  C  CH2    0  -0.271  -4.3390  -0.8965  -0.2218
 7B0  N17  N  NH2    0  -0.801  -5.7330  -0.6307   0.1064
 7B0  C5   C  CH2    0  -0.400  -1.0955   1.2097   0.2230
 7B0  C4   C  CH1    0  -0.242   0.3864   0.9662  -0.0549
 7B0  O3   O  OC    -1  -0.599   0.9798   3.2248  -0.4509
 7B0  O1   O  O      0  -0.599   2.0829   2.1352   1.1553
 7B0  N1   N  NC1    0  -0.724   0.8616  -0.1671   0.7419
 7B0  S1   S  S      0   1.468   1.6784  -1.3706   0.0103
 7B0  O2   O  OS     0  -0.675   2.1515  -2.2526   1.0671
 7B0  N2   N  NC2    0  -0.891   2.9207  -0.5950  -0.7711
 7B0  H1   H  HCH2   0   0.215  -1.6443  -0.8659   0.3466
 7B0  H2   H  HCH2   0   0.207  -1.8721  -0.1619  -1.2380
 7B0  H3   H  HCH2   0   0.209  -3.5609   0.4879   1.2247
 7B0  H4   H  HCH2   0   0.210  -3.8085   1.1763  -0.3684
 7B0  H5   H  HCH2   0   0.210  -4.2679  -1.0662  -1.3000
 7B0  H6   H  HCH2   0   0.185  -3.9419  -1.8040   0.2568
 7B0  H7   H  HNH2   0   0.344  -6.3038  -1.4145  -0.1838
 7B0  H8   H  HNH2   0   0.336  -5.8321  -0.5832   1.1133
 7B0  H10  H  HCH2   0   0.225  -1.4035   2.1028  -0.3252
 7B0  H11  H  HCH2   0   0.213  -1.2288   1.4365   1.2869
 7B0  H12  H  HCH1   0   0.250   0.4968   0.7321  -1.1178
 7B0  H14  H  HNC1   0   0.396   1.3709   0.1743   1.5571
 7B0  H15  H  HNC2   0   0.403   3.5279  -0.1031  -0.1242
 7B0  H16  H  HNC2   0   0.411   3.4635  -1.2295  -1.3484

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
 7B0  O4   S1   double  1.452  0.020  1.452
 7B0  O1   C2   deloc   1.248  0.020  1.248
 7B0  O2   S1   double  1.456  0.020  1.456
 7B0  S1   N2   single  1.660  0.020  1.660
 7B0  S1   N1   single  1.628  0.020  1.628
 7B0  O3   C2   deloc   1.242  0.020  1.242
 7B0  C2   C4   single  1.550  0.020  1.550
 7B0  N1   C4   single  1.465  0.020  1.465
 7B0  C4   C5   single  1.527  0.020  1.527
 7B0  C5   C8   single  1.522  0.020  1.522
 7B0  C8   C11  single  1.523  0.020  1.523
 7B0  N17  C14  single  1.456  0.020  1.456
 7B0  C11  C14  single  1.521  0.020  1.521
 7B0  C8   H1   single  0.970  0.020  1.090
 7B0  C8   H2   single  0.970  0.020  1.090
 7B0  C11  H3   single  0.970  0.020  1.090
 7B0  C11  H4   single  0.970  0.020  1.090
 7B0  C14  H5   single  0.970  0.020  1.090
 7B0  C14  H6   single  0.970  0.020  1.090
 7B0  N17  H7   single  0.890  0.020  1.040
 7B0  N17  H8   single  0.890  0.020  1.040
 7B0  C5   H10  single  0.970  0.020  1.090
 7B0  C5   H11  single  0.970  0.020  1.090
 7B0  C4   H12  single  0.970  0.020  1.090
 7B0  N1   H14  single  0.890  0.020  1.040
 7B0  N2   H15  single  0.890  0.020  1.040
 7B0  N2   H16  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
 7B0  O1   C2   O3   127.42  3.000
 7B0  O3   C2   C4   115.63  3.000
 7B0  O1   C2   C4   116.94  3.000
 7B0  H2   C8   H1   106.05  3.000
 7B0  H2   C8   C5   109.28  3.000
 7B0  H1   C8   C5   109.51  3.000
 7B0  H2   C8   C11  109.51  3.000
 7B0  H1   C8   C11  109.54  3.000
 7B0  C5   C8   C11  112.72  3.000
 7B0  H4   C11  H3   106.28  3.000
 7B0  H4   C11  C14  109.07  3.000
 7B0  H3   C11  C14  109.24  3.000
 7B0  H4   C11  C8   110.10  3.000
 7B0  H3   C11  C8   109.26  3.000
 7B0  C14  C11  C8   112.68  3.000
 7B0  H6   C14  H5   106.10  3.000
 7B0  H6   C14  N17  113.45  3.000
 7B0  H5   C14  N17  108.22  3.000
 7B0  H6   C14  C11  108.76  3.000
 7B0  H5   C14  C11  108.99  3.000
 7B0  N17  C14  C11  111.12  3.000
 7B0  H8   N17  H7   105.43  3.000
 7B0  H8   N17  C14  109.04  3.000
 7B0  H7   N17  C14  109.51  3.000
 7B0  H11  C5   H10  106.49  3.000
 7B0  H11  C5   C4   109.13  3.000
 7B0  H10  C5   C4   108.21  3.000
 7B0  H11  C5   C8   109.68  3.000
 7B0  H10  C5   C8   109.66  3.000
 7B0  C4   C5   C8   113.43  3.000
 7B0  H12  C4   N1   109.28  3.000
 7B0  H12  C4   C5   107.99  3.000
 7B0  N1   C4   C5   109.83  3.000
 7B0  H12  C4   C2   107.79  3.000
 7B0  C5   C4   C2   111.58  3.000
 7B0  N1   C4   C2   110.29  3.000
 7B0  H14  N1   S1   110.86  3.000
 7B0  H14  N1   C4   109.75  3.000
 7B0  S1   N1   C4   119.36  3.000
 7B0  N2   S1   O2   112.43  3.000
 7B0  N2   S1   N1   103.98  3.000
 7B0  O2   S1   N1   106.55  3.000
 7B0  N1   S1   O4   109.65  3.000
 7B0  N2   S1   O4   105.35  3.000
 7B0  O2   S1   O4   118.03  3.000
 7B0  H16  N2   H15  110.22  3.000
 7B0  H16  N2   S1   112.08  3.000
 7B0  H15  N2   S1   111.98  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
 7B0  Var_01  C4   N1   S1   O4    -57.92  30.0  3
 7B0  Var_02  N17  C14  C11  C8    179.61  30.0  3
 7B0  Var_03  C4   C5   C8   C11   178.39  30.0  1
 7B0  Var_04  C5   C8   C11  C14  -179.34  30.0  1
 7B0  Var_05  H15  N2   S1   O4    176.40  30.0  3
 7B0  Var_06  H7   N17  C14  C11   177.93  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
 7B0  chir_01  C4  C2  N1  C5  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
 7B0  plan-1  C2  0.020
 7B0  plan-1  C4  0.020
 7B0  plan-1  O3  0.020
 7B0  plan-1  O1  0.020

