# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:41:03 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2N(C)C(=O)C=C(C)c2cc1N[S](=O)(=O)c3ccc(cc3)C#N
#
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
 N48  N48  4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide  ligand  44  27  .  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_N48
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
 N48  O3   O  O     0  -0.499  -5.4317  -2.1851   0.2649
 N48  C14  C  CR6   0   0.560  -4.4892  -1.4586   0.5583
 N48  C13  C  CR16  0  -0.533  -4.2479  -1.0098   1.9105
 N48  C12  C  CR6   0   0.275  -3.2154  -0.2119   2.2537
 N48  C18  C  CH3   0  -0.754  -3.0144   0.2262   3.6685
 N48  N2   N  NR6   0  -0.616  -3.5913  -1.0207  -0.4025
 N48  C15  C  CH3   0  -0.570  -3.7919  -1.4457  -1.7787
 N48  C16  C  CR66  0   0.439  -2.5223  -0.2053  -0.1015
 N48  C17  C  CR16  0  -0.512  -1.6480   0.2125  -1.1140
 N48  C1   C  CR6   0   0.450  -0.5630   1.0169  -0.8171
 N48  O    O  O2    0  -0.460   0.3227   1.4498  -1.7147
 N48  C    C  CH3   0  -0.445   0.2483   0.9811  -3.0498
 N48  C11  C  CR66  0  -0.043  -2.3055   0.2154   1.2248
 N48  C10  C  CR16  0  -0.343  -1.2109   1.0429   1.4953
 N48  C2   C  CR6   0   0.163  -0.3413   1.4399   0.5102
 N48  N    N  NC1   0  -0.788   0.7809   2.2443   0.8271
 N48  S    S  S     0   1.367   2.1478   1.4798   1.3819
 N48  O1   O  OS    0  -0.644   3.1752   2.5021   1.4466
 N48  O2   O  OS    0  -0.634   1.7733   0.7310   2.5656
 N48  C3   C  CR6   0  -0.184   2.5794   0.3050   0.1213
 N48  C8   C  CR16  0  -0.214   3.4124   0.7047  -0.9142
 N48  C7   C  CR16  0  -0.228   3.6859  -0.1824  -1.9381
 N48  C6   C  CR6   0   0.015   3.1130  -1.4537  -1.9159
 N48  C9   C  CSP   0   0.067   3.3849  -2.3669  -2.9805
 N48  N1   N  NS    0  -0.237   3.5991  -3.1027  -3.8399
 N48  C5   C  CR16  0  -0.225   2.2812  -1.8479  -0.8708
 N48  C4   C  CR16  0  -0.217   2.0152  -0.9623   0.1595
 N48  H1   H  HCR6  0   0.266  -4.9541  -1.3529   2.6552
 N48  H2   H  HCH3  0   0.267  -3.7891  -0.1793   4.3159
 N48  H3   H  HCH3  0   0.259  -2.0468  -0.1023   4.0516
 N48  H4   H  HCH3  0   0.260  -3.0403   1.3137   3.7517
 N48  H5   H  HCH3  0   0.287  -4.6644  -2.0848  -1.8273
 N48  H6   H  HCH3  0   0.259  -3.9544  -0.5865  -2.4287
 N48  H7   H  HCH3  0   0.259  -2.9300  -2.0068  -2.1384
 N48  H8   H  HCR6  0   0.315  -1.8161  -0.0951  -2.1339
 N48  H9   H  HCH3  0   0.270   1.0991   1.4104  -3.5712
 N48  H10  H  HCH3  0   0.234   0.3158  -0.1082  -3.0955
 N48  H11  H  HCH3  0   0.244  -0.6711   1.3055  -3.5421
 N48  H12  H  HCR6  0   0.277  -1.0349   1.3884   2.5046
 N48  H13  H  HNC1  0   0.421   1.0031   2.9708   0.1531
 N48  H14  H  HCR6  0   0.299   3.8489   1.6936  -0.9330
 N48  H15  H  HCR6  0   0.297   4.3366   0.1093  -2.7504
 N48  H16  H  HCR6  0   0.298   1.8469  -2.8377  -0.8594
 N48  H17  H  HCR6  0   0.302   1.3786  -1.2719   0.9764

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
 N48  N1   C9   triple    1.151  0.020  1.151
 N48  O3   C14  double    1.226  0.020  1.226
 N48  C9   C6   single    1.429  0.020  1.429
 N48  C14  C13  single    1.445  0.020  1.445
 N48  C14  N2   single    1.386  0.020  1.386
 N48  C13  C12  double    1.349  0.020  1.349
 N48  C15  N2   single    1.454  0.020  1.454
 N48  N2   C16  single    1.378  0.020  1.378
 N48  C6   C5   aromatic  1.393  0.020  1.393
 N48  C6   C7   aromatic  1.395  0.020  1.395
 N48  C12  C18  single    1.495  0.020  1.495
 N48  C12  C11  single    1.438  0.020  1.438
 N48  C5   C4   aromatic  1.384  0.020  1.384
 N48  C7   C8   aromatic  1.382  0.020  1.382
 N48  C16  C11  aromatic  1.408  0.020  1.408
 N48  C16  C17  aromatic  1.401  0.020  1.401
 N48  C11  C10  aromatic  1.399  0.020  1.399
 N48  C17  C1   aromatic  1.383  0.020  1.383
 N48  C4   C3   aromatic  1.388  0.020  1.388
 N48  C8   C3   aromatic  1.388  0.020  1.388
 N48  C10  C2   aromatic  1.373  0.020  1.373
 N48  C3   S    single    1.776  0.020  1.776
 N48  C1   C2   aromatic  1.411  0.020  1.411
 N48  C1   O    single    1.333  0.020  1.333
 N48  C2   N    single    1.417  0.020  1.417
 N48  O    C    single    1.417  0.020  1.417
 N48  O1   S    double    1.451  0.020  1.451
 N48  S    N    single    1.662  0.020  1.662
 N48  S    O2   double    1.450  0.020  1.450
 N48  C13  H1   single    0.930  0.020  1.080
 N48  C18  H2   single    0.970  0.020  1.090
 N48  C18  H3   single    0.970  0.020  1.090
 N48  C18  H4   single    0.970  0.020  1.090
 N48  C15  H5   single    0.970  0.020  1.090
 N48  C15  H6   single    0.970  0.020  1.090
 N48  C15  H7   single    0.970  0.020  1.090
 N48  C17  H8   single    0.930  0.020  1.080
 N48  C    H9   single    0.970  0.020  1.090
 N48  C    H10  single    0.970  0.020  1.090
 N48  C    H11  single    0.970  0.020  1.090
 N48  C10  H12  single    0.930  0.020  1.080
 N48  N    H13  single    0.890  0.020  1.040
 N48  C8   H14  single    0.930  0.020  1.080
 N48  C7   H15  single    0.930  0.020  1.080
 N48  C5   H16  single    0.930  0.020  1.080
 N48  C4   H17  single    0.930  0.020  1.080

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
 N48  N2   C14  C13  116.26  3.000
 N48  N2   C14  O3   121.30  3.000
 N48  C13  C14  O3   122.45  3.000
 N48  H1   C13  C12  120.78  3.000
 N48  H1   C13  C14  115.89  3.000
 N48  C12  C13  C14  123.33  3.000
 N48  C11  C12  C18  120.33  3.000
 N48  C11  C12  C13  118.54  3.000
 N48  C18  C12  C13  121.13  3.000
 N48  H4   C18  H3   107.12  3.000
 N48  H4   C18  H2   108.01  3.000
 N48  H3   C18  H2   108.08  3.000
 N48  H4   C18  C12  111.17  3.000
 N48  H3   C18  C12  111.31  3.000
 N48  H2   C18  C12  110.99  3.000
 N48  C16  N2   C15  119.13  3.000
 N48  C16  N2   C14  122.56  3.000
 N48  C15  N2   C14  118.31  3.000
 N48  H7   C15  H6   109.10  3.000
 N48  H7   C15  H5   108.58  3.000
 N48  H6   C15  H5   108.58  3.000
 N48  H7   C15  N2   110.72  3.000
 N48  H6   C15  N2   110.77  3.000
 N48  H5   C15  N2   109.04  3.000
 N48  C11  C16  C17  119.69  3.000
 N48  C17  C16  N2   120.17  3.000
 N48  C11  C16  N2   120.13  3.000
 N48  H8   C17  C1   119.42  3.000
 N48  H8   C17  C16  120.06  3.000
 N48  C1   C17  C16  120.51  3.000
 N48  C2   C1   O    115.58  3.000
 N48  O    C1   C17  124.44  3.000
 N48  C2   C1   C17  119.98  3.000
 N48  C    O    C1   119.48  3.000
 N48  H11  C    H10  109.23  3.000
 N48  H11  C    H9   109.00  3.000
 N48  H10  C    H9   109.00  3.000
 N48  H11  C    O    111.76  3.000
 N48  H10  C    O    111.47  3.000
 N48  H9   C    O    106.28  3.000
 N48  C10  C11  C16  118.65  3.000
 N48  C10  C11  C12  122.17  3.000
 N48  C16  C11  C12  119.18  3.000
 N48  H12  C10  C2   118.32  3.000
 N48  H12  C10  C11  119.80  3.000
 N48  C2   C10  C11  121.88  3.000
 N48  N    C2   C10  120.37  3.000
 N48  N    C2   C1   120.35  3.000
 N48  C10  C2   C1   119.27  3.000
 N48  H13  N    S    111.76  3.000
 N48  H13  N    C2   115.54  3.000
 N48  S    N    C2   117.72  3.000
 N48  C3   S    O2   107.49  3.000
 N48  O2   S    O1   120.69  3.000
 N48  C3   S    O1   109.00  3.000
 N48  O2   S    N    107.32  3.000
 N48  O1   S    N    105.86  3.000
 N48  C3   S    N    105.50  3.000
 N48  C4   C3   C8   121.84  3.000
 N48  C8   C3   S    119.00  3.000
 N48  C4   C3   S    119.05  3.000
 N48  H14  C8   C7   119.62  3.000
 N48  H14  C8   C3   121.25  3.000
 N48  C7   C8   C3   119.12  3.000
 N48  H15  C7   C6   120.35  3.000
 N48  H15  C7   C8   120.18  3.000
 N48  C6   C7   C8   119.48  3.000
 N48  C5   C6   C9   119.47  3.000
 N48  C5   C6   C7   121.02  3.000
 N48  C9   C6   C7   119.51  3.000
 N48  N1   C9   C6   180.00  3.000
 N48  H16  C5   C4   120.04  3.000
 N48  H16  C5   C6   120.47  3.000
 N48  C4   C5   C6   119.49  3.000
 N48  H17  C4   C5   119.50  3.000
 N48  H17  C4   C3   121.45  3.000
 N48  C5   C4   C3   119.05  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
 N48  CONST_01  C2   C10  C11  C16     0.00   0.0  0
 N48  CONST_02  C2   C1   C17  C16     0.00   0.0  0
 N48  CONST_03  C10  C11  C16  C17     0.00   0.0  0
 N48  CONST_04  C10  C2   C1   C17     0.00   0.0  0
 N48  CONST_05  C11  C16  C17  C1      0.00   0.0  0
 N48  CONST_06  C11  C10  C2   C1      0.00   0.0  0
 N48  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 N48  CONST_08  C6   C7   C8   C3      0.00   0.0  0
 N48  CONST_09  C5   C6   C7   C8      0.00   0.0  0
 N48  CONST_10  C5   C4   C3   C8      0.00   0.0  0
 N48  CONST_11  C4   C5   C6   C7      0.00   0.0  0
 N48  CONST_12  C4   C3   C8   C7      0.00   0.0  0
 N48  CONST_13  C16  N2   C14  C13     0.00   0.0  0
 N48  CONST_14  O    C1   C17  C16   180.00   0.0  0
 N48  CONST_15  N    C2   C1   C17   180.00   0.0  0
 N48  CONST_16  C10  C2   C1   O     180.00   0.0  0
 N48  CONST_17  N    C2   C10  C11   180.00   0.0  0
 N48  CONST_18  C5   C4   C3   S     180.00   0.0  0
 N48  CONST_19  C7   C8   C3   S     180.00   0.0  0
 N48  CONST_20  C9   C6   C7   C8    180.00   0.0  0
 N48  CONST_21  C4   C5   C6   C9    180.00   0.0  0
 N48  CONST_22  C16  N2   C14  O3    180.00   0.0  0
 N48  CONST_23  C15  N2   C14  C13   180.00   0.0  0
 N48  CONST_24  H12  C10  C11  C12     0.00   0.0  0
 N48  CONST_25  H8   C17  C16  N2      0.00   0.0  0
 N48  CONST_26  H16  C5   C4   C3    180.00   0.0  0
 N48  CONST_27  H15  C7   C8   C3    180.00   0.0  0
 N48  CONST_28  H17  C4   C3   C8    180.00   0.0  0
 N48  CONST_29  H14  C8   C7   C6    180.00   0.0  0
 N48  CONST_32  C15  N2   C14  O3      0.00   0.0  0
 N48  Var_01    C2   C1   O    C     174.48  30.0  1
 N48  Var_02    C3   S    N    C2     56.88  30.0  2
 N48  Var_03    C4   C3   S    N     -87.63  30.0  2
 N48  Var_04    H5   C15  N2   C14    -0.53  30.0  3
 N48  Var_05    H2   C18  C12  C13    -0.16  30.0  3
 N48  Var_06    H9   C    O    C1   -176.19  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
 N48  plan-1  S    0.020
 N48  plan-1  C3   0.020
 N48  plan-1  C8   0.020
 N48  plan-1  C7   0.020
 N48  plan-1  C6   0.020
 N48  plan-1  C9   0.020
 N48  plan-1  N1   0.020
 N48  plan-1  C5   0.020
 N48  plan-1  C4   0.020
 N48  plan-1  H14  0.020
 N48  plan-1  H15  0.020
 N48  plan-1  H16  0.020
 N48  plan-1  H17  0.020
 N48  plan-2  O3   0.020
 N48  plan-2  C14  0.020
 N48  plan-2  C13  0.020
 N48  plan-2  C12  0.020
 N48  plan-2  C18  0.020
 N48  plan-2  N2   0.020
 N48  plan-2  C15  0.020
 N48  plan-2  C16  0.020
 N48  plan-2  C17  0.020
 N48  plan-2  C1   0.020
 N48  plan-2  O    0.020
 N48  plan-2  C11  0.020
 N48  plan-2  C10  0.020
 N48  plan-2  C2   0.020
 N48  plan-2  N    0.020
 N48  plan-2  H1   0.020
 N48  plan-2  H8   0.020
 N48  plan-2  H12  0.020
 N48  plan-3  C2   0.020
 N48  plan-3  N    0.020
 N48  plan-3  S    0.020
 N48  plan-3  H13  0.020

