# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 15:17:34 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[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
 NO5  NO5  '(2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid'  ligand  23  12  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NO5
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
 NO5  C13  C  CH1    0  -0.190   0.6381   0.3408  -0.2554
 NO5  C12  C  CH1    0  -0.246   1.6606   1.2866   0.3917
 NO5  C2   C  CH3    0  -0.659   2.9732   1.2849  -0.3866
 NO5  C1   C  CH3    0  -0.645   1.1158   2.7066   0.5025
 NO5  C14  C  C      0   0.405   1.1994  -1.0969  -0.3684
 NO5  O20  O  OS     0  -0.677  -2.2127   0.6716  -1.3131
 NO5  S18  S  S      0   1.477  -1.9849  -0.1555  -0.1431
 NO5  O21  O  OS     0  -0.673  -2.9668  -0.2056   0.9233
 NO5  N19  N  NC2    0  -0.888  -1.8514  -1.7005  -0.7223
 NO5  N17  N  NC1    0  -0.714  -0.5866   0.3581   0.5543
 NO5  O15  O  O      0  -0.598   1.2450  -1.7385   0.7000
 NO5  O16  O  OC    -1  -0.599   1.5548  -1.4812  -1.4976
 NO5  H1   H  HCH1   0   0.241   0.3962   0.7325  -1.2471
 NO5  H2   H  HCH1   0   0.220   1.8620   0.9117   1.4021
 NO5  H3   H  HCH3   0   0.216   2.8147   1.5906  -1.4235
 NO5  H4   H  HCH3   0   0.227   3.6780   1.9877   0.0599
 NO5  H5   H  HCH3   0   0.233   3.4547   0.3076  -0.3986
 NO5  H6   H  HCH3   0   0.232   0.1994   2.7464   1.0897
 NO5  H7   H  HCH3   0   0.224   1.8473   3.3613   0.9790
 NO5  H8   H  HCH3   0   0.212   0.8981   3.1186  -0.4860
 NO5  H9   H  HNC2   0   0.406  -1.5849  -2.3671  -0.0056
 NO5  H10  H  HNC2   0   0.405  -1.2242  -1.7747  -1.5169
 NO5  H11  H  HNC1   0   0.393  -0.4361  -0.1150   1.4428

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
 NO5  O15  C14  deloc   1.247  0.020  1.247
 NO5  O21  S18  double  1.451  0.020  1.451
 NO5  C14  O16  deloc   1.245  0.020  1.245
 NO5  C14  C13  single  1.548  0.020  1.548
 NO5  C13  N17  single  1.468  0.020  1.468
 NO5  C13  C12  single  1.536  0.020  1.536
 NO5  S18  N19  single  1.655  0.020  1.655
 NO5  S18  N17  single  1.645  0.020  1.645
 NO5  S18  O20  double  1.451  0.020  1.451
 NO5  C1   C12  single  1.525  0.020  1.525
 NO5  C12  C2   single  1.526  0.020  1.526
 NO5  C13  H1   single  0.970  0.020  1.090
 NO5  C12  H2   single  0.970  0.020  1.090
 NO5  C2   H3   single  0.970  0.020  1.090
 NO5  C2   H4   single  0.970  0.020  1.090
 NO5  C2   H5   single  0.970  0.020  1.090
 NO5  C1   H6   single  0.970  0.020  1.090
 NO5  C1   H7   single  0.970  0.020  1.090
 NO5  C1   H8   single  0.970  0.020  1.090
 NO5  N19  H9   single  0.890  0.020  1.040
 NO5  N19  H10  single  0.890  0.020  1.040
 NO5  N17  H11  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
 NO5  H1   C13  N17  108.15  3.000
 NO5  H1   C13  C14  110.30  3.000
 NO5  N17  C13  C14  110.72  3.000
 NO5  H1   C13  C12  107.98  3.000
 NO5  N17  C13  C12  108.40  3.000
 NO5  C14  C13  C12  111.19  3.000
 NO5  H2   C12  C1   108.49  3.000
 NO5  H2   C12  C2   108.16  3.000
 NO5  C1   C12  C2   110.21  3.000
 NO5  H2   C12  C13  107.46  3.000
 NO5  C2   C12  C13  110.92  3.000
 NO5  C1   C12  C13  111.48  3.000
 NO5  H5   C2   H4   107.27  3.000
 NO5  H5   C2   H3   107.73  3.000
 NO5  H4   C2   H3   107.58  3.000
 NO5  H5   C2   C12  112.75  3.000
 NO5  H4   C2   C12  110.26  3.000
 NO5  H3   C2   C12  111.04  3.000
 NO5  H8   C1   H7   107.60  3.000
 NO5  H8   C1   H6   107.84  3.000
 NO5  H7   C1   H6   107.86  3.000
 NO5  H8   C1   C12  110.89  3.000
 NO5  H7   C1   C12  110.54  3.000
 NO5  H6   C1   C12  111.95  3.000
 NO5  O16  C14  O15  127.45  3.000
 NO5  O16  C14  C13  117.17  3.000
 NO5  O15  C14  C13  115.38  3.000
 NO5  N17  S18  N19  111.79  3.000
 NO5  N17  S18  O21  105.94  3.000
 NO5  N19  S18  O21  106.24  3.000
 NO5  N17  S18  O20  107.30  3.000
 NO5  N19  S18  O20  105.22  3.000
 NO5  O21  S18  O20  120.41  3.000
 NO5  H10  N19  H9   110.05  3.000
 NO5  H10  N19  S18  113.08  3.000
 NO5  H9   N19  S18  112.78  3.000
 NO5  H11  N17  S18  110.53  3.000
 NO5  H11  N17  C13  110.65  3.000
 NO5  S18  N17  C13  118.14  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
 NO5  Var_01  O21  S18  N17  C13  172.27  30.0  1
 NO5  Var_02  H6   C1   C12  C13   58.78  30.0  3
 NO5  Var_03  H3   C2   C12  C13   58.74  30.0  3
 NO5  Var_04  H9   N19  S18  O20  173.53  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
 NO5  chir_01  C13  C14  N17  C12  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
 NO5  plan-1  C13  0.020
 NO5  plan-1  C14  0.020
 NO5  plan-1  O15  0.020
 NO5  plan-1  O16  0.020

