# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 18:17:57 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1sc(CNC(=O)Nc2cc(C)on2)cc1
#
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
 N67  N67  N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide  ligand  35  21  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N67
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
 N67  N1   N  NH1   0  -0.665  -1.3580  -0.0916   2.6823
 N67  N3   N  N     0  -0.230  -5.2666   0.9722   0.5531
 N67  C4   C  CR5   0  -0.140   1.0154  -0.3178   2.0365
 N67  C5   C  CH2   0  -0.375  -0.1108  -0.7786   2.9138
 N67  C6   C  C     0   0.767  -2.1277  -0.4134   1.6196
 N67  C7   C  CR5   0   0.496  -4.1887   0.2372   0.4862
 N67  C8   C  CR15  0  -0.519  -4.1729  -0.5591  -0.6905
 N67  N    N  NC1   0  -0.700   4.1751  -0.9635  -1.6629
 N67  C    C  CH3   0  -0.533   3.5075  -2.2555  -1.7458
 N67  O    O  OS    0  -0.659   2.1995   0.3734  -2.3673
 N67  C1   C  CR5   0  -0.447   2.5194   0.2217   0.1759
 N67  C2   C  CR15  0  -0.140   3.0490   0.5923   1.3761
 N67  C3   C  CR15  0  -0.209   2.1747   0.2801   2.4437
 N67  C9   C  CR5   0   0.439  -5.3326  -0.2246  -1.3053
 N67  N2   N  NH1   0  -0.770  -3.2677   0.3428   1.4999
 N67  O1   O  OS    0  -0.651   4.2136   1.4886  -1.3215
 N67  O2   O  O     0  -0.510  -1.8339  -1.3084   0.8418
 N67  O3   O  O     0  -0.341  -5.9835   0.6812  -0.5746
 N67  S    S  S     0   1.372   3.2766   0.3823  -1.3920
 N67  S1   S  S2    0   0.305   0.9701  -0.5056   0.3274
 N67  H1   H  HNH1  0   0.410  -1.5278   0.7555   3.2003
 N67  H2   H  HCH2  0   0.292   0.1762  -0.6028   3.9493
 N67  H3   H  HCH2  0   0.282  -0.2614  -1.8532   2.8067
 N67  H4   H  HCR5  0   0.288  -3.4297  -1.2559  -1.0285
 N67  H5   H  HCH3  0   0.270  -6.9124  -1.1617  -2.3890
 N67  H6   H  HCH3  0   0.269  -6.1307   0.1653  -3.2447
 N67  H7   H  HCH3  0   0.268  -5.2993  -1.3833  -3.0712
 N67  H8   H  HNC1  0   0.417   5.0160  -0.9713  -1.0960
 N67  H9   H  HCH3  0   0.272   4.2504  -2.9886  -2.0493
 N67  H10  H  HCH3  0   0.239   3.0706  -2.5783  -0.7978
 N67  H11  H  HCH3  0   0.261   2.7320  -2.2277  -2.5063
 N67  H12  H  HCR5  0   0.292   4.0081   1.0753   1.4958
 N67  H13  H  HCR5  0   0.280   2.3917   0.4942   3.4808
 N67  H14  H  HNH1  0   0.415  -3.4817   1.0211   2.2171
 N67  C10  C  CH3   0  -0.746  -5.9540  -0.6740  -2.5712

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
 N67  C10  C9   single    1.480  0.020  1.480
 N67  O3   C9   aromatic  1.333  0.020  1.333
 N67  O3   N3   aromatic  1.368  0.020  1.368
 N67  C9   C8   aromatic  1.355  0.020  1.355
 N67  N3   C7   aromatic  1.306  0.020  1.306
 N67  C8   C7   aromatic  1.421  0.020  1.421
 N67  C7   N2   single    1.374  0.020  1.374
 N67  N2   C6   single    1.373  0.020  1.373
 N67  O2   C6   double    1.222  0.020  1.222
 N67  C6   N1   single    1.351  0.020  1.351
 N67  N1   C5   single    1.443  0.020  1.443
 N67  C3   C2   aromatic  1.415  0.020  1.415
 N67  C3   C4   aromatic  1.366  0.020  1.366
 N67  C2   C1   aromatic  1.363  0.020  1.363
 N67  C5   C4   single    1.500  0.020  1.500
 N67  C4   S1   aromatic  1.720  0.020  1.720
 N67  N    C    single    1.457  0.020  1.457
 N67  N    S    single    1.641  0.020  1.641
 N67  C1   S    single    1.749  0.020  1.749
 N67  C1   S1   aromatic  1.718  0.020  1.718
 N67  O    S    double    1.453  0.020  1.453
 N67  S    O1   double    1.451  0.020  1.451
 N67  N1   H1   single    0.860  0.020  1.020
 N67  C5   H2   single    0.970  0.020  1.090
 N67  C5   H3   single    0.970  0.020  1.090
 N67  C8   H4   single    0.930  0.020  1.080
 N67  C10  H5   single    0.970  0.020  1.090
 N67  C10  H6   single    0.970  0.020  1.090
 N67  C10  H7   single    0.970  0.020  1.090
 N67  N    H8   single    0.890  0.020  1.040
 N67  C    H9   single    0.970  0.020  1.090
 N67  C    H10  single    0.970  0.020  1.090
 N67  C    H11  single    0.970  0.020  1.090
 N67  C2   H12  single    0.930  0.020  1.080
 N67  C3   H13  single    0.930  0.020  1.080
 N67  N2   H14  single    0.860  0.020  1.020

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
 N67  H1   N1   C6   120.58  3.000
 N67  H1   N1   C5   117.62  3.000
 N67  C6   N1   C5   120.35  3.000
 N67  O3   N3   C7   105.70  3.000
 N67  S1   C4   C3   111.49  3.000
 N67  S1   C4   C5   121.86  3.000
 N67  C3   C4   C5   126.65  3.000
 N67  H3   C5   H2   106.80  3.000
 N67  H3   C5   C4   110.43  3.000
 N67  H2   C5   C4   107.98  3.000
 N67  H3   C5   N1   109.52  3.000
 N67  H2   C5   N1   107.67  3.000
 N67  C4   C5   N1   114.14  3.000
 N67  O2   C6   N2   123.20  3.000
 N67  O2   C6   N1   122.57  3.000
 N67  N2   C6   N1   114.23  3.000
 N67  N2   C7   C8   130.30  3.000
 N67  N2   C7   N3   118.17  3.000
 N67  C8   C7   N3   111.53  3.000
 N67  H4   C8   C9   127.60  3.000
 N67  H4   C8   C7   129.22  3.000
 N67  C9   C8   C7   103.18  3.000
 N67  H8   N    S    111.60  3.000
 N67  H8   N    C    113.89  3.000
 N67  S    N    C    119.08  3.000
 N67  H11  C    H10  109.24  3.000
 N67  H11  C    H9   108.03  3.000
 N67  H10  C    H9   108.44  3.000
 N67  H11  C    N    110.13  3.000
 N67  H10  C    N    113.33  3.000
 N67  H9   C    N    107.51  3.000
 N67  S1   C1   S    120.56  3.000
 N67  S1   C1   C2   112.81  3.000
 N67  S    C1   C2   126.61  3.000
 N67  H12  C2   C3   124.31  3.000
 N67  H12  C2   C1   124.32  3.000
 N67  C3   C2   C1   111.37  3.000
 N67  H13  C3   C2   123.80  3.000
 N67  H13  C3   C4   122.88  3.000
 N67  C2   C3   C4   113.32  3.000
 N67  O3   C9   C10  118.03  3.000
 N67  O3   C9   C8   109.69  3.000
 N67  C10  C9   C8   132.27  3.000
 N67  H14  N2   C7   115.69  3.000
 N67  H14  N2   C6   118.93  3.000
 N67  C7   N2   C6   125.35  3.000
 N67  C9   O3   N3   109.91  3.000
 N67  O1   S    C1   107.82  3.000
 N67  O1   S    O    121.05  3.000
 N67  C1   S    O    106.28  3.000
 N67  O1   S    N    106.24  3.000
 N67  O    S    N    106.86  3.000
 N67  C1   S    N    108.05  3.000
 N67  C1   S1   C4    91.01  3.000
 N67  H7   C10  H6   108.40  3.000
 N67  H7   C10  H5   108.31  3.000
 N67  H6   C10  H5   107.75  3.000
 N67  H7   C10  C9   109.80  3.000
 N67  H6   C10  C9   111.26  3.000
 N67  H5   C10  C9   111.21  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
 N67  CONST_01  C8   C9   O3  N3    0.00   0.0  0
 N67  CONST_02  C9   C8   C7  N3    0.00   0.0  0
 N67  CONST_03  C1   C2   C3  C4    0.00   0.0  0
 N67  CONST_04  C2   C1   S1  C4    0.00   0.0  0
 N67  CONST_05  C9   O3   N3  C7    0.00   0.0  0
 N67  CONST_06  O3   C9   C8  C7    0.00   0.0  0
 N67  CONST_07  O3   N3   C7  C8    0.00   0.0  0
 N67  CONST_08  C3   C4   S1  C1    0.00   0.0  0
 N67  CONST_09  S1   C4   C3  C2    0.00   0.0  0
 N67  CONST_10  S1   C1   C2  C3    0.00   0.0  0
 N67  CONST_11  C10  C9   O3  N3  180.00   0.0  0
 N67  CONST_12  S    C1   S1  C4  180.00   0.0  0
 N67  CONST_13  C2   C3   C4  C5  180.00   0.0  0
 N67  CONST_14  C1   S1   C4  C5  180.00   0.0  0
 N67  CONST_15  C10  C9   C8  C7  180.00   0.0  0
 N67  CONST_16  S    C1   C2  C3  180.00   0.0  0
 N67  CONST_17  N2   C7   C8  C9  180.00   0.0  0
 N67  CONST_18  O3   N3   C7  N2  180.00   0.0  0
 N67  CONST_19  H4   C8   C7  N3  180.00   0.0  0
 N67  CONST_20  H12  C2   C3  C4  180.00   0.0  0
 N67  CONST_21  H13  C3   C2  C1  180.00   0.0  0
 N67  CONST_22  C6   N2   C7  N3  180.00   0.0  0
 N67  CONST_23  C8   C7   N2  C6    0.00   0.0  0
 N67  CONST_24  H14  N2   C7  N3    0.00   0.0  0
 N67  CONST_25  O2   C6   N2  C7    0.00   0.0  0
 N67  CONST_26  C7   N2   C6  N1  180.00   0.0  0
 N67  CONST_27  O2   C6   N1  C5    0.00   0.0  0
 N67  CONST_28  N2   C6   N1  C5  180.00   0.0  0
 N67  CONST_29  H1   N1   C6  O2  180.00   0.0  0
 N67  Var_01    C3   C4   C5  N1  116.69  30.0  2
 N67  Var_02    C2   C1   S   N    87.81  30.0  2
 N67  Var_03    H5   C10  C9  C8  117.89  30.0  2
 N67  Var_04    C6   N1   C5  C4   77.84  30.0  1
 N67  Var_05    C1   S    N   C    62.83  30.0  3
 N67  Var_06    H9   C    N   S   173.08  30.0  3

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
 N67  plan-1  C4   0.020
 N67  plan-1  C5   0.020
 N67  plan-1  C1   0.020
 N67  plan-1  C2   0.020
 N67  plan-1  C3   0.020
 N67  plan-1  S    0.020
 N67  plan-1  S1   0.020
 N67  plan-1  H12  0.020
 N67  plan-1  H13  0.020
 N67  plan-2  N3   0.020
 N67  plan-2  C7   0.020
 N67  plan-2  C8   0.020
 N67  plan-2  C9   0.020
 N67  plan-2  N2   0.020
 N67  plan-2  O3   0.020
 N67  plan-2  H4   0.020
 N67  plan-2  C10  0.020
 N67  plan-3  N1   0.020
 N67  plan-3  C5   0.020
 N67  plan-3  C6   0.020
 N67  plan-3  C7   0.020
 N67  plan-3  N2   0.020
 N67  plan-3  O2   0.020
 N67  plan-3  H1   0.020
 N67  plan-3  H14  0.020

