# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 07:40:13 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  24  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  -0.178   0.7179   0.3012  -0.1776
 NO5  C12  C  CH1   0  -0.254   1.6897   1.3190   0.4539
 NO5  C2   C  CH3   0  -0.666   3.0638   1.2750  -0.2090
 NO5  C1   C  CH3   0  -0.648   1.1057   2.7243   0.3680
 NO5  C14  C  C     0   0.554   1.3294  -1.0922  -0.1730
 NO5  O20  O  OS    0  -0.670  -2.1171   0.5916  -1.3633
 NO5  S18  S  S     0   1.501  -1.9089  -0.1984  -0.1655
 NO5  O21  O  OS    0  -0.658  -2.9215  -0.2007   0.8738
 NO5  N19  N  NC2   0  -0.895  -1.5387  -1.7152  -0.7068
 NO5  N17  N  NC1   0  -0.737  -0.5311   0.3123   0.5619
 NO5  O15  O  O     0  -0.439   1.3673  -1.7890   0.8098
 NO5  O16  O  OH1   0  -0.582   1.8473  -1.4268  -1.3421
 NO5  H1   H  HCH1  0   0.289   0.5172   0.6148  -1.2048
 NO5  H2   H  HCH1  0   0.243   1.8089   1.0493   1.5094
 NO5  H3   H  HCH3  0   0.228   2.9893   1.4443  -1.2850
 NO5  H4   H  HCH3  0   0.243   3.6955   2.0610   0.2049
 NO5  H5   H  HCH3  0   0.238   3.5858   0.3318  -0.0479
 NO5  H6   H  HCH3  0   0.240   0.1272   2.7918   0.8402
 NO5  H7   H  HCH3  0   0.236   1.7666   3.4364   0.8630
 NO5  H8   H  HCH3  0   0.221   1.0008   3.0360  -0.6739
 NO5  H9   H  HNC2  0   0.415  -1.5403  -2.4118   0.0305
 NO5  H10  H  HNC2  0   0.421  -2.1372  -2.0064  -1.4727
 NO5  H11  H  HNC1  0   0.415  -0.4608   0.0199   1.5310
 NO5  H12  H  HOH1  0   0.484   2.2785  -2.2936  -1.2844

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  double  1.205  0.020  1.205
 NO5  O21  S18  double  1.451  0.020  1.451
 NO5  C14  O16  single  1.322  0.020  1.322
 NO5  C14  C13  single  1.522  0.020  1.522
 NO5  C13  N17  single  1.452  0.020  1.452
 NO5  C13  C12  single  1.542  0.020  1.542
 NO5  S18  N19  single  1.653  0.020  1.653
 NO5  S18  N17  single  1.640  0.020  1.640
 NO5  S18  O20  double  1.450  0.020  1.450
 NO5  C1   C12  single  1.524  0.020  1.524
 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
 NO5  O16  H12  single  0.850  0.020  0.980

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  108.58  3.000
 NO5  H1   C13  C14  109.85  3.000
 NO5  N17  C13  C14  110.56  3.000
 NO5  H1   C13  C12  108.14  3.000
 NO5  N17  C13  C12  109.17  3.000
 NO5  C14  C13  C12  110.48  3.000
 NO5  H2   C12  C1   108.84  3.000
 NO5  H2   C12  C2   108.26  3.000
 NO5  C1   C12  C2   110.31  3.000
 NO5  H2   C12  C13  107.49  3.000
 NO5  C2   C12  C13  111.73  3.000
 NO5  C1   C12  C13  110.12  3.000
 NO5  H5   C2   H4   106.88  3.000
 NO5  H5   C2   H3   108.21  3.000
 NO5  H4   C2   H3   107.58  3.000
 NO5  H5   C2   C12  113.07  3.000
 NO5  H4   C2   C12  109.63  3.000
 NO5  H3   C2   C12  111.24  3.000
 NO5  H8   C1   H7   107.75  3.000
 NO5  H8   C1   H6   108.05  3.000
 NO5  H7   C1   H6   107.90  3.000
 NO5  H8   C1   C12  110.71  3.000
 NO5  H7   C1   C12  110.14  3.000
 NO5  H6   C1   C12  112.15  3.000
 NO5  O16  C14  O15  124.23  3.000
 NO5  O16  C14  C13  112.74  3.000
 NO5  O15  C14  C13  122.99  3.000
 NO5  N17  S18  N19  104.06  3.000
 NO5  N17  S18  O21  105.61  3.000
 NO5  N19  S18  O21  112.92  3.000
 NO5  N17  S18  O20  108.51  3.000
 NO5  N19  S18  O20  105.17  3.000
 NO5  O21  S18  O20  119.50  3.000
 NO5  H10  N19  H9   110.53  3.000
 NO5  H10  N19  S18  112.24  3.000
 NO5  H9   N19  S18  113.07  3.000
 NO5  H11  N17  S18  113.09  3.000
 NO5  H11  N17  C13  115.14  3.000
 NO5  S18  N17  C13  119.65  3.000
 NO5  H12  O16  C14  110.36  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  CONST_01  H12  O16  C14  C13   180.00   0.0  0
 NO5  Var_01    O21  S18  N17  C13   173.86  30.0  1
 NO5  Var_02    H6   C1   C12  C13    56.70  30.0  3
 NO5  Var_03    H3   C2   C12  C13    56.47  30.0  3
 NO5  Var_04    H9   N19  S18  O20  -169.10  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
 NO5  plan-1  H12  0.020

