# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:41:04 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N~2~-sulfamoyl-L-arginine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NCCC[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
 0X9  0X9  N~2~-sulfamoyl-L-arginine  L-peptide  31  16  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0X9
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
 0X9  O15  O  O     0  -0.438  -2.9330   1.9305  -0.4496
 0X9  C14  C  C     0   0.554  -2.0407   1.9534   0.3596
 0X9  O16  O  OH1   0  -0.585  -1.7923   2.9774   1.1573
 0X9  C13  C  CH1   0  -0.173  -1.0465   0.8226   0.5807
 0X9  N17  N  NC1   0  -0.767  -1.4336  -0.3809  -0.1171
 0X9  S18  S  S     0   1.502  -2.7727  -1.2362   0.2664
 0X9  O20  O  OS    0  -0.663  -3.2870  -0.6438   1.4924
 0X9  N19  N  NC2   0  -0.900  -3.7242  -1.0010  -1.0556
 0X9  O21  O  OS    0  -0.664  -2.4838  -2.6579   0.2722
 0X9  C12  C  CH2   0  -0.466   0.3520   1.2409   0.1085
 0X9  C11  C  CH2   0  -0.452   1.4053   0.1710   0.3661
 0X9  C30  C  CH2   0  -0.230   2.7813   0.6293  -0.0928
 0X9  N13  N  NH1   0  -0.650   3.7605  -0.4007   0.1589
 0X9  C31  C  C     0   0.554   5.0142  -0.3263  -0.3830
 0X9  N16  N  N     0  -0.721   5.2898   0.5578  -1.2714
 0X9  N15  N  NH2   0  -0.840   5.8670  -1.3231   0.0435
 0X9  H1   H  HOH1  0   0.489  -2.4136   3.7014   0.9838
 0X9  H2   H  HCH1  0   0.302  -0.9934   0.6199   1.6530
 0X9  H3   H  HNC1  0   0.425  -1.1276  -0.4797  -1.0771
 0X9  H4   H  HNC2  0   0.415  -4.0517  -0.0447  -1.1392
 0X9  H5   H  HNC2  0   0.415  -4.4901  -1.6638  -1.1053
 0X9  H6   H  HCH2  0   0.251   0.3147   1.4848  -0.9579
 0X9  H7   H  HCH2  0   0.267   0.6319   2.1579   0.6297
 0X9  H8   H  HCH2  0   0.232   1.4267  -0.0605   1.4360
 0X9  H9   H  HCH2  0   0.240   1.1458  -0.7547  -0.1513
 0X9  H10  H  HCH2  0   0.232   2.7640   0.8344  -1.1636
 0X9  H11  H  HCH2  0   0.211   3.0469   1.5734   0.4007
 0X9  H12  H  HNH1  0   0.379   3.6856  -0.8537   1.0562
 0X9  H13  H  H     0   0.314   6.2325   0.4277  -1.6194
 0X9  H15  H  HNH2  0   0.382   5.6683  -1.7516   0.9341
 0X9  H16  H  HNH2  0   0.385   6.8480  -1.1227  -0.0651

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
 0X9  O15  C14  double  1.205  0.020  1.205
 0X9  O21  S18  double  1.451  0.020  1.451
 0X9  C14  O16  single  1.322  0.020  1.322
 0X9  C14  C13  single  1.522  0.020  1.522
 0X9  C13  N17  single  1.444  0.020  1.444
 0X9  C13  C12  single  1.534  0.020  1.534
 0X9  N19  S18  single  1.646  0.020  1.646
 0X9  C11  C12  single  1.523  0.020  1.523
 0X9  C11  C30  single  1.521  0.020  1.521
 0X9  S18  N17  single  1.635  0.020  1.635
 0X9  S18  O20  double  1.456  0.020  1.456
 0X9  N16  C31  double  1.283  0.020  1.283
 0X9  N13  C31  single  1.368  0.020  1.368
 0X9  N13  C30  single  1.443  0.020  1.443
 0X9  C31  N15  single  1.379  0.020  1.379
 0X9  O16  H1   single  0.850  0.020  0.980
 0X9  C13  H2   single  0.970  0.020  1.090
 0X9  N17  H3   single  0.890  0.020  1.040
 0X9  N19  H4   single  0.890  0.020  1.040
 0X9  N19  H5   single  0.890  0.020  1.040
 0X9  C12  H6   single  0.970  0.020  1.090
 0X9  C12  H7   single  0.970  0.020  1.090
 0X9  C11  H8   single  0.970  0.020  1.090
 0X9  C11  H9   single  0.970  0.020  1.090
 0X9  C30  H10  single  0.970  0.020  1.090
 0X9  C30  H11  single  0.970  0.020  1.090
 0X9  N13  H12  single  0.890  0.020  1.040
 0X9  N16  H13  single  0.890  0.020  1.040
 0X9  N15  H15  single  0.890  0.020  1.040
 0X9  N15  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
 0X9  C13  C14  O16  111.42  3.000
 0X9  C13  C14  O15  124.57  3.000
 0X9  O16  C14  O15  124.01  3.000
 0X9  H1   O16  C14  110.49  3.000
 0X9  H2   C13  C12  107.96  3.000
 0X9  H2   C13  N17  109.43  3.000
 0X9  C12  C13  N17  108.84  3.000
 0X9  H2   C13  C14  108.20  3.000
 0X9  C12  C13  C14  110.38  3.000
 0X9  N17  C13  C14  111.96  3.000
 0X9  H3   N17  S18  114.77  3.000
 0X9  H3   N17  C13  117.29  3.000
 0X9  S18  N17  C13  122.85  3.000
 0X9  O21  S18  N19  104.97  3.000
 0X9  N19  S18  O20  114.47  3.000
 0X9  O21  S18  O20  117.76  3.000
 0X9  O20  S18  N17  105.91  3.000
 0X9  N19  S18  N17  102.15  3.000
 0X9  O21  S18  N17  110.52  3.000
 0X9  H5   N19  H4   111.61  3.000
 0X9  H5   N19  S18  112.49  3.000
 0X9  H4   N19  S18  112.81  3.000
 0X9  H7   C12  H6   106.67  3.000
 0X9  H7   C12  C11  109.39  3.000
 0X9  H6   C12  C11  110.17  3.000
 0X9  H7   C12  C13  108.41  3.000
 0X9  H6   C12  C13  109.24  3.000
 0X9  C11  C12  C13  112.75  3.000
 0X9  H9   C11  H8   106.77  3.000
 0X9  H9   C11  C30  109.12  3.000
 0X9  H8   C11  C30  109.93  3.000
 0X9  H9   C11  C12  110.55  3.000
 0X9  H8   C11  C12  109.10  3.000
 0X9  C30  C11  C12  111.28  3.000
 0X9  H11  C30  H10  106.47  3.000
 0X9  H11  C30  N13  111.78  3.000
 0X9  H10  C30  N13  108.43  3.000
 0X9  H11  C30  C11  110.02  3.000
 0X9  H10  C30  C11  109.79  3.000
 0X9  N13  C30  C11  110.25  3.000
 0X9  H12  N13  C31  116.43  3.000
 0X9  H12  N13  C30  115.19  3.000
 0X9  C31  N13  C30  120.93  3.000
 0X9  N15  C31  N16  125.39  3.000
 0X9  N15  C31  N13  113.89  3.000
 0X9  N16  C31  N13  120.56  3.000
 0X9  H13  N16  C31  110.43  3.000
 0X9  H16  N15  H15  111.83  3.000
 0X9  H16  N15  C31  115.16  3.000
 0X9  H15  N15  C31  117.29  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
 0X9  CONST_01  N16  C31  N13  C30     0.00   0.0  0
 0X9  CONST_02  N15  C31  N13  C30   180.00   0.0  0
 0X9  CONST_03  H1   O16  C14  O15     0.00   0.0  0
 0X9  CONST_04  H13  N16  C31  N13   180.00   0.0  0
 0X9  Var_01    O21  S18  N17  C13  -136.56  30.0  1
 0X9  Var_02    C30  C11  C12  C13  -179.04  30.0  1
 0X9  Var_03    N13  C30  C11  C12  -179.89  30.0  3
 0X9  Var_04    C31  N13  C30  C11   167.96  30.0  1
 0X9  Var_05    H4   N19  S18  N17   -68.54  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
 0X9  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
 0X9  plan-1  C30  0.020
 0X9  plan-1  N13  0.020
 0X9  plan-1  C31  0.020
 0X9  plan-1  N16  0.020
 0X9  plan-1  N15  0.020
 0X9  plan-1  H12  0.020
 0X9  plan-1  H13  0.020
 0X9  plan-1  H15  0.020
 0X9  plan-1  H16  0.020
 0X9  plan-2  O15  0.020
 0X9  plan-2  C14  0.020
 0X9  plan-2  O16  0.020
 0X9  plan-2  C13  0.020
 0X9  plan-2  H1   0.020

