# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 04:48:09 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccc(c1)c2cc(C)[n+]([O-])c3ccccc23
#
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
 25V  25V  N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide  ligand  38  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_25V
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
 25V  O1   O  O      0  -0.470   3.4641   2.0389  -1.2088
 25V  C1   C  C      0   0.511   4.3896   1.3311  -0.8530
 25V  C    C  CH3    0  -0.782   5.8194   1.6400  -1.2176
 25V  N    N  NH1    0  -0.740   4.2370   0.1916  -0.1272
 25V  C2   C  CR6    0   0.394   3.0719  -0.4117   0.3506
 25V  C17  C  CR16   0  -0.351   3.2322  -1.5796   1.1013
 25V  C16  C  CR16   0  -0.231   2.1305  -2.2399   1.6136
 25V  C15  C  CR16   0  -0.321   0.8498  -1.7579   1.3884
 25V  C4   C  CR6    0   0.058   0.6774  -0.5988   0.6361
 25V  C3   C  CR16   0  -0.370   1.7849   0.0735   0.1198
 25V  C5   C  CR6    0   0.218  -0.6675  -0.0271   0.4215
 25V  C14  C  CR66   0   0.018  -1.7509  -0.7763  -0.1163
 25V  C13  C  CR16   0  -0.356  -1.6218  -2.1039  -0.5850
 25V  C12  C  CR16   0  -0.237  -2.6959  -2.7835  -1.0923
 25V  C11  C  CR16   0  -0.260  -3.9572  -2.1664  -1.1583
 25V  C10  C  CR16   0  -0.296  -4.1206  -0.8726  -0.7396
 25V  C9   C  CR66   0   0.301  -3.0194  -0.1650  -0.2281
 25V  N1   N  NR6    1  -0.144  -3.2034   1.1584   0.1554
 25V  O    O  O     -1  -0.555  -4.3575   1.6836   0.0518
 25V  C7   C  CR6    0   0.310  -2.1725   1.8735   0.6187
 25V  C8   C  CH3    0  -0.711  -2.4371   3.2880   0.9902
 25V  C6   C  CR16   0  -0.448  -0.9122   1.2785   0.7544
 25V  H1   H  HCH3   0   0.269   5.9836   2.7145  -1.1720
 25V  H2   H  HCH3   0   0.256   6.5477   1.1451  -0.5780
 25V  H3   H  HCH3   0   0.277   6.0007   1.3216  -2.2455
 25V  H4   H  HNH1   0   0.417   5.0879  -0.2964   0.1066
 25V  H5   H  HCR6   0   0.274   4.2260  -1.9708   1.2846
 25V  H6   H  HCR6   0   0.265   2.2741  -3.1369   2.2013
 25V  H7   H  HCR6   0   0.266  -0.0043  -2.2693   1.8128
 25V  H8   H  HCR6   0   0.284   1.6314   0.9630  -0.4692
 25V  H9   H  HCR6   0   0.274  -0.6530  -2.5826  -0.5530
 25V  H10  H  HCR6   0   0.269  -2.5716  -3.7972  -1.4486
 25V  H11  H  HCR6   0   0.270  -4.8042  -2.7121  -1.5518
 25V  H12  H  HCR6   0   0.283  -5.0844  -0.3909  -0.8033
 25V  H14  H  HCH3   0   0.262  -3.1762   3.3575   1.7901
 25V  H15  H  HCH3   0   0.252  -1.5195   3.7637   1.3271
 25V  H16  H  HCH3   0   0.262  -2.8283   3.8527   0.1427
 25V  H17  H  HCR6   0   0.280  -0.1200   1.8896   1.1661

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
 25V  C11  C12  aromatic  1.406  0.020  1.406
 25V  C11  C10  aromatic  1.370  0.020  1.370
 25V  C12  C13  aromatic  1.369  0.020  1.369
 25V  C10  C9   aromatic  1.405  0.020  1.405
 25V  C13  C14  aromatic  1.414  0.020  1.414
 25V  C9   C14  aromatic  1.413  0.020  1.413
 25V  C9   N1   aromatic  1.390  0.020  1.390
 25V  C14  C5   aromatic  1.423  0.020  1.423
 25V  C15  C16  aromatic  1.387  0.020  1.387
 25V  C15  C4   aromatic  1.393  0.020  1.393
 25V  C16  C17  aromatic  1.383  0.020  1.383
 25V  O    N1   single    1.272  0.020  1.272
 25V  N1   C7   aromatic  1.337  0.020  1.337
 25V  C5   C4   single    1.477  0.020  1.477
 25V  C5   C6   aromatic  1.369  0.020  1.369
 25V  C4   C3   aromatic  1.395  0.020  1.395
 25V  C17  C2   aromatic  1.398  0.020  1.398
 25V  C7   C6   aromatic  1.400  0.020  1.400
 25V  C7   C8   single    1.486  0.020  1.486
 25V  C3   C2   aromatic  1.395  0.020  1.395
 25V  C2   N    single    1.396  0.020  1.396
 25V  N    C1   single    1.360  0.020  1.360
 25V  O1   C1   double    1.218  0.020  1.218
 25V  C1   C    single    1.508  0.020  1.508
 25V  C    H1   single    0.970  0.020  1.090
 25V  C    H2   single    0.970  0.020  1.090
 25V  C    H3   single    0.970  0.020  1.090
 25V  N    H4   single    0.860  0.020  1.020
 25V  C17  H5   single    0.930  0.020  1.080
 25V  C16  H6   single    0.930  0.020  1.080
 25V  C15  H7   single    0.930  0.020  1.080
 25V  C3   H8   single    0.930  0.020  1.080
 25V  C13  H9   single    0.930  0.020  1.080
 25V  C12  H10  single    0.930  0.020  1.080
 25V  C11  H11  single    0.930  0.020  1.080
 25V  C10  H12  single    0.930  0.020  1.080
 25V  C8   H14  single    0.970  0.020  1.090
 25V  C8   H15  single    0.970  0.020  1.090
 25V  C8   H16  single    0.970  0.020  1.090
 25V  C6   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
 25V  N    C1   C    114.03  3.000
 25V  C    C1   O1   122.06  3.000
 25V  N    C1   O1   123.89  3.000
 25V  H3   C    H2   108.04  3.000
 25V  H3   C    H1   107.61  3.000
 25V  H2   C    H1   108.87  3.000
 25V  H3   C    C1   109.00  3.000
 25V  H2   C    C1   113.54  3.000
 25V  H1   C    C1   109.60  3.000
 25V  H4   N    C2   114.56  3.000
 25V  H4   N    C1   115.76  3.000
 25V  C2   N    C1   129.67  3.000
 25V  C3   C2   C17  119.05  3.000
 25V  C3   C2   N    124.27  3.000
 25V  C17  C2   N    116.69  3.000
 25V  H5   C17  C16  119.70  3.000
 25V  H5   C17  C2   119.85  3.000
 25V  C16  C17  C2   120.44  3.000
 25V  H6   C16  C15  119.92  3.000
 25V  H6   C16  C17  119.44  3.000
 25V  C15  C16  C17  120.64  3.000
 25V  H7   C15  C4   120.49  3.000
 25V  H7   C15  C16  120.06  3.000
 25V  C4   C15  C16  119.43  3.000
 25V  C5   C4   C3   118.86  3.000
 25V  C3   C4   C15  120.19  3.000
 25V  C5   C4   C15  120.89  3.000
 25V  H8   C3   C4   119.15  3.000
 25V  H8   C3   C2   120.59  3.000
 25V  C4   C3   C2   120.25  3.000
 25V  C6   C5   C14  117.25  3.000
 25V  C6   C5   C4   119.76  3.000
 25V  C14  C5   C4   122.99  3.000
 25V  C9   C14  C13  117.53  3.000
 25V  C9   C14  C5   119.07  3.000
 25V  C13  C14  C5   123.38  3.000
 25V  H9   C13  C12  119.63  3.000
 25V  H9   C13  C14  119.20  3.000
 25V  C12  C13  C14  121.16  3.000
 25V  H10  C12  C11  119.94  3.000
 25V  H10  C12  C13  119.82  3.000
 25V  C11  C12  C13  120.24  3.000
 25V  H11  C11  C10  119.62  3.000
 25V  H11  C11  C12  119.89  3.000
 25V  C10  C11  C12  120.49  3.000
 25V  H12  C10  C9   119.76  3.000
 25V  H12  C10  C11  120.68  3.000
 25V  C9   C10  C11  119.56  3.000
 25V  N1   C9   C10  118.43  3.000
 25V  N1   C9   C14  120.60  3.000
 25V  C10  C9   C14  120.97  3.000
 25V  C7   N1   O    120.44  3.000
 25V  C7   N1   C9   120.18  3.000
 25V  O    N1   C9   119.38  3.000
 25V  C6   C7   C8   122.71  3.000
 25V  C8   C7   N1   117.28  3.000
 25V  C6   C7   N1   120.00  3.000
 25V  H16  C8   H15  108.47  3.000
 25V  H16  C8   H14  107.07  3.000
 25V  H15  C8   H14  108.46  3.000
 25V  H16  C8   C7   111.24  3.000
 25V  H15  C8   C7   110.10  3.000
 25V  H14  C8   C7   111.38  3.000
 25V  H17  C6   C7   117.12  3.000
 25V  H17  C6   C5   120.02  3.000
 25V  C7   C6   C5   122.85  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
 25V  CONST_01  C15  C16  C17  C2     0.00   0.0  0
 25V  CONST_02  C15  C4   C3   C2     0.00   0.0  0
 25V  CONST_03  C5   C4   C3   C2   180.00   0.0  0
 25V  CONST_04  C4   C15  C16  C17    0.00   0.0  0
 25V  CONST_05  C4   C3   C2   C17    0.00   0.0  0
 25V  CONST_06  C5   C4   C15  C16  180.00   0.0  0
 25V  CONST_07  C3   C4   C15  C16    0.00   0.0  0
 25V  CONST_08  C3   C2   C17  C16    0.00   0.0  0
 25V  CONST_11  C13  C14  C5   C4     0.00   0.0  0
 25V  CONST_12  C9   C14  C5   C4   180.00   0.0  0
 25V  CONST_13  C7   C6   C5   C4   180.00   0.0  0
 25V  CONST_16  C12  C13  C14  C5   180.00   0.0  0
 25V  CONST_17  C10  C9   C14  C5   180.00   0.0  0
 25V  CONST_18  N1   C9   C14  C5     0.00   0.0  0
 25V  CONST_19  N1   C7   C6   C5     0.00   0.0  0
 25V  CONST_20  C11  C12  C13  C14    0.00   0.0  0
 25V  CONST_21  C11  C10  C9   C14    0.00   0.0  0
 25V  CONST_22  C7   N1   C9   C14    0.00   0.0  0
 25V  CONST_23  C7   C6   C5   C14    0.00   0.0  0
 25V  CONST_24  C10  C11  C12  C13    0.00   0.0  0
 25V  CONST_25  C10  C9   C14  C13    0.00   0.0  0
 25V  CONST_26  N1   C9   C14  C13  180.00   0.0  0
 25V  CONST_27  C6   C5   C14  C13  180.00   0.0  0
 25V  CONST_28  C9   C10  C11  C12    0.00   0.0  0
 25V  CONST_29  C9   C14  C13  C12    0.00   0.0  0
 25V  CONST_30  N1   C9   C10  C11  180.00   0.0  0
 25V  CONST_31  C7   N1   C9   C10  180.00   0.0  0
 25V  CONST_32  C6   C5   C14  C9     0.00   0.0  0
 25V  CONST_33  C6   C7   N1   C9     0.00   0.0  0
 25V  CONST_34  C16  C17  C2   N    180.00   0.0  0
 25V  CONST_35  C4   C3   C2   N    180.00   0.0  0
 25V  CONST_36  C8   C7   C6   C5   180.00   0.0  0
 25V  CONST_37  O    N1   C9   C14  180.00   0.0  0
 25V  CONST_38  O    N1   C9   C10    0.00   0.0  0
 25V  CONST_39  C8   C7   N1   C9   180.00   0.0  0
 25V  CONST_40  C6   C7   N1   O    180.00   0.0  0
 25V  CONST_41  H6   C16  C17  C2   180.00   0.0  0
 25V  CONST_42  H7   C15  C16  C17  180.00   0.0  0
 25V  CONST_43  H8   C3   C2   C17  180.00   0.0  0
 25V  CONST_44  H5   C17  C16  C15  180.00   0.0  0
 25V  CONST_45  H17  C6   C5   C4     0.00   0.0  0
 25V  CONST_46  H9   C13  C14  C5     0.00   0.0  0
 25V  CONST_47  H10  C12  C13  C14  180.00   0.0  0
 25V  CONST_48  H12  C10  C9   C14  180.00   0.0  0
 25V  CONST_49  H11  C11  C12  C13  180.00   0.0  0
 25V  CONST_50  C17  C2   N    C1   180.00   0.0  0
 25V  CONST_51  C3   C2   N    C1     0.00   0.0  0
 25V  CONST_52  H4   N    C2   C17    0.00   0.0  0
 25V  CONST_53  C2   N    C1   O1     0.00   0.0  0
 25V  CONST_54  C2   N    C1   C    180.00   0.0  0
 25V  Var_01    H14  C8   C7   N1    61.01  30.0  2
 25V  Var_02    H1   C    C1   O1    38.48  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
 25V  plan-1  N    0.020
 25V  plan-1  C2   0.020
 25V  plan-1  C17  0.020
 25V  plan-1  C16  0.020
 25V  plan-1  C15  0.020
 25V  plan-1  C4   0.020
 25V  plan-1  C3   0.020
 25V  plan-1  C5   0.020
 25V  plan-1  H5   0.020
 25V  plan-1  H6   0.020
 25V  plan-1  H7   0.020
 25V  plan-1  H8   0.020
 25V  plan-2  C4   0.020
 25V  plan-2  C5   0.020
 25V  plan-2  C14  0.020
 25V  plan-2  C13  0.020
 25V  plan-2  C12  0.020
 25V  plan-2  C11  0.020
 25V  plan-2  C10  0.020
 25V  plan-2  C9   0.020
 25V  plan-2  N1   0.020
 25V  plan-2  O    0.020
 25V  plan-2  C7   0.020
 25V  plan-2  C8   0.020
 25V  plan-2  C6   0.020
 25V  plan-2  H9   0.020
 25V  plan-2  H10  0.020
 25V  plan-2  H11  0.020
 25V  plan-2  H12  0.020
 25V  plan-2  H17  0.020
 25V  plan-3  O1   0.020
 25V  plan-3  C1   0.020
 25V  plan-3  C    0.020
 25V  plan-3  N    0.020
 25V  plan-3  C2   0.020
 25V  plan-3  H4   0.020

