# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:00:49 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: 1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C)c(F)c3)ccc12
#
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
 A2V  A2V  1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide  ligand  50  28  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A2V
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
 A2V  C1   C  CR6   0   0.132   3.0372   0.1982   0.5786
 A2V  C2   C  CR16  0  -0.446   4.2847   0.8006   0.6962
 A2V  C3   C  CR16  0  -0.448   2.9494  -1.1771   0.4086
 A2V  C4   C  CH2   0  -0.713   1.7963   1.0305   0.6007
 A2V  C5   C  CR6   0   0.556   5.4092   0.0033   0.6613
 A2V  C6   C  CR6   0  -0.289   5.3814  -1.3757   0.4994
 A2V  C7   C  CR6   0   0.560   4.1117  -1.9221   0.3796
 A2V  C8   C  CH2   0  -0.437  -4.2984  -2.6638  -0.6571
 A2V  C9   C  CH2   0  -0.327  -5.2170  -1.4491  -0.6773
 A2V  C10  C  CR6   0   0.278  -1.2327   1.6977  -0.6523
 A2V  C11  C  CR16  0  -0.263  -1.8942   1.0027  -1.6529
 A2V  C12  C  CR16  0  -0.362  -1.7678   1.7122   0.6305
 A2V  C13  C  CR6   0   0.073  -2.9397   1.0367   0.9254
 A2V  C14  C  CR6   0   0.370  -3.6021   0.3260  -0.0825
 A2V  C15  C  CH2   0  -0.496  -3.5287   1.0258   2.3001
 A2V  C16  C  CR16  0  -0.321  -3.0651   0.3199  -1.3691
 A2V  C17  C  CH3   0  -0.709   6.6393  -2.1885   0.4771
 A2V  C18  C  CH2   0  -0.582  -5.0415   1.0420   2.1837
 A2V  C19  C  C     0   0.528  -5.5371  -0.0927   1.3251
 A2V  C20  C  CH3   0  -0.666  -4.7871  -3.7341  -1.6222
 A2V  F1   F  F     0  -0.305   6.6085   0.5880   0.7908
 A2V  F2   F  F     0  -0.308   4.0010  -3.2496   0.2273
 A2V  N1   N  NT    0  -0.587  -4.7787  -0.3852   0.2204
 A2V  N2   N  NC1   0  -0.820  -0.0358   2.4003  -0.9542
 A2V  O1   O  OS    0  -0.655   2.3941   2.5199  -1.5047
 A2V  O2   O  O     0  -0.469  -6.5604  -0.7002   1.5854
 A2V  O3   O  OS    0  -0.645   1.1336   0.3751  -1.8691
 A2V  S    S  S     0   1.338   1.3908   1.5623  -1.0741
 A2V  H1   H  HCR6  0   0.284   4.3824   1.8705   0.8258
 A2V  H2   H  HCR6  0   0.282   1.9909  -1.6695   0.3100
 A2V  H3   H  HCH2  0   0.328   0.9377   0.4719   0.9763
 A2V  H4   H  HCH2  0   0.332   1.9122   1.9358   1.1977
 A2V  H5   H  HCH2  0   0.232  -3.2775  -2.3753  -0.9182
 A2V  H6   H  HCH2  0   0.233  -4.2594  -3.0622   0.3599
 A2V  H7   H  HCH2  0   0.250  -5.3157  -1.0547  -1.6911
 A2V  H8   H  HCH2  0   0.274  -6.2178  -1.7427  -0.3727
 A2V  H9   H  HCR6  0   0.269  -1.5092   1.0028  -2.6629
 A2V  H10  H  HCR6  0   0.268  -1.2614   2.2555   1.4205
 A2V  H11  H  HCH2  0   0.265  -3.2059   0.1267   2.8354
 A2V  H12  H  HCH2  0   0.272  -3.1765   1.8794   2.8787
 A2V  H13  H  HCR6  0   0.278  -3.5519  -0.2066  -2.1767
 A2V  H14  H  HCH3  0   0.262   7.1098  -2.2079   1.4611
 A2V  H15  H  HCH3  0   0.258   6.4502  -3.2171   0.1828
 A2V  H16  H  HCH3  0   0.259   7.3637  -1.7726  -0.2223
 A2V  H17  H  HCH2  0   0.279  -5.5224   0.9680   3.1574
 A2V  H18  H  HCH2  0   0.281  -5.3692   1.9819   1.7270
 A2V  H19  H  HCH3  0   0.224  -5.7873  -4.0822  -1.3589
 A2V  H20  H  HCH3  0   0.223  -4.8275  -3.3546  -2.6449
 A2V  H21  H  HCH3  0   0.236  -4.1238  -4.5987  -1.6182
 A2V  H22  H  HNC1  0   0.424   0.0804   3.2915  -0.4825

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
 A2V  O3   S    double    1.452  0.020  1.452
 A2V  C4   C1   single    1.494  0.020  1.494
 A2V  C4   S    single    1.803  0.020  1.803
 A2V  C3   C1   aromatic  1.389  0.020  1.389
 A2V  C3   C7   aromatic  1.381  0.020  1.381
 A2V  C1   C2   aromatic  1.390  0.020  1.390
 A2V  S    O1   double    1.452  0.020  1.452
 A2V  S    N2   single    1.659  0.020  1.659
 A2V  F2   C7   single    1.341  0.020  1.341
 A2V  C7   C6   aromatic  1.387  0.020  1.387
 A2V  C2   C5   aromatic  1.379  0.020  1.379
 A2V  N2   C10  single    1.420  0.020  1.420
 A2V  C6   C5   aromatic  1.389  0.020  1.389
 A2V  C6   C17  single    1.498  0.020  1.498
 A2V  C5   F1   single    1.341  0.020  1.341
 A2V  C10  C12  aromatic  1.390  0.020  1.390
 A2V  C10  C11  aromatic  1.386  0.020  1.386
 A2V  C12  C13  aromatic  1.384  0.020  1.384
 A2V  C11  C16  aromatic  1.385  0.020  1.385
 A2V  C13  C15  single    1.496  0.020  1.496
 A2V  C13  C14  aromatic  1.400  0.020  1.400
 A2V  C15  C18  single    1.517  0.020  1.517
 A2V  C16  C14  aromatic  1.394  0.020  1.394
 A2V  C18  C19  single    1.507  0.020  1.507
 A2V  C14  N1   single    1.408  0.020  1.408
 A2V  C19  N1   single    1.372  0.020  1.372
 A2V  C19  O2   double    1.218  0.020  1.218
 A2V  N1   C9   single    1.459  0.020  1.459
 A2V  C8   C9   single    1.523  0.020  1.523
 A2V  C8   C20  single    1.522  0.020  1.522
 A2V  C2   H1   single    0.930  0.020  1.080
 A2V  C3   H2   single    0.930  0.020  1.080
 A2V  C4   H3   single    0.970  0.020  1.090
 A2V  C4   H4   single    0.970  0.020  1.090
 A2V  C8   H5   single    0.970  0.020  1.090
 A2V  C8   H6   single    0.970  0.020  1.090
 A2V  C9   H7   single    0.970  0.020  1.090
 A2V  C9   H8   single    0.970  0.020  1.090
 A2V  C11  H9   single    0.930  0.020  1.080
 A2V  C12  H10  single    0.930  0.020  1.080
 A2V  C15  H11  single    0.970  0.020  1.090
 A2V  C15  H12  single    0.970  0.020  1.090
 A2V  C16  H13  single    0.930  0.020  1.080
 A2V  C17  H14  single    0.970  0.020  1.090
 A2V  C17  H15  single    0.970  0.020  1.090
 A2V  C17  H16  single    0.970  0.020  1.090
 A2V  C18  H17  single    0.970  0.020  1.090
 A2V  C18  H18  single    0.970  0.020  1.090
 A2V  C20  H19  single    0.970  0.020  1.090
 A2V  C20  H20  single    0.970  0.020  1.090
 A2V  C20  H21  single    0.970  0.020  1.090
 A2V  N2   H22  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
 A2V  C4   C1   C3   120.06  3.000
 A2V  C3   C1   C2   119.75  3.000
 A2V  C4   C1   C2   120.17  3.000
 A2V  H1   C2   C5   120.07  3.000
 A2V  H1   C2   C1   121.30  3.000
 A2V  C5   C2   C1   118.63  3.000
 A2V  H2   C3   C7   119.88  3.000
 A2V  H2   C3   C1   121.19  3.000
 A2V  C7   C3   C1   118.93  3.000
 A2V  H4   C4   H3   108.67  3.000
 A2V  H4   C4   S    106.71  3.000
 A2V  H3   C4   S    107.08  3.000
 A2V  H4   C4   C1   112.47  3.000
 A2V  H3   C4   C1   111.93  3.000
 A2V  S    C4   C1   109.71  3.000
 A2V  F1   C5   C6   117.53  3.000
 A2V  F1   C5   C2   118.36  3.000
 A2V  C6   C5   C2   124.11  3.000
 A2V  C17  C6   C7   123.61  3.000
 A2V  C17  C6   C5   121.58  3.000
 A2V  C7   C6   C5   114.80  3.000
 A2V  F2   C7   C6   118.38  3.000
 A2V  C6   C7   C3   123.78  3.000
 A2V  F2   C7   C3   117.84  3.000
 A2V  H6   C8   H5   106.57  3.000
 A2V  H6   C8   C20  110.20  3.000
 A2V  H5   C8   C20  109.52  3.000
 A2V  H6   C8   C9   108.94  3.000
 A2V  H5   C8   C9   110.48  3.000
 A2V  C20  C8   C9   111.03  3.000
 A2V  H8   C9   H7   105.93  3.000
 A2V  H8   C9   N1   107.53  3.000
 A2V  H7   C9   N1   109.56  3.000
 A2V  H8   C9   C8   109.66  3.000
 A2V  H7   C9   C8   110.78  3.000
 A2V  N1   C9   C8   113.08  3.000
 A2V  N2   C10  C12  121.02  3.000
 A2V  C12  C10  C11  119.18  3.000
 A2V  N2   C10  C11  119.78  3.000
 A2V  H9   C11  C16  119.52  3.000
 A2V  H9   C11  C10  120.29  3.000
 A2V  C16  C11  C10  120.18  3.000
 A2V  H10  C12  C13  118.98  3.000
 A2V  H10  C12  C10  119.86  3.000
 A2V  C13  C12  C10  121.16  3.000
 A2V  C15  C13  C14  118.15  3.000
 A2V  C14  C13  C12  119.66  3.000
 A2V  C15  C13  C12  122.19  3.000
 A2V  N1   C14  C16  121.22  3.000
 A2V  N1   C14  C13  119.80  3.000
 A2V  C16  C14  C13  118.97  3.000
 A2V  H12  C15  H11  106.76  3.000
 A2V  H12  C15  C18  110.77  3.000
 A2V  H11  C15  C18  109.88  3.000
 A2V  H12  C15  C13  110.80  3.000
 A2V  H11  C15  C13  109.83  3.000
 A2V  C18  C15  C13  108.79  3.000
 A2V  H13  C16  C14  121.23  3.000
 A2V  H13  C16  C11  117.92  3.000
 A2V  C14  C16  C11  120.84  3.000
 A2V  H16  C17  H15  107.66  3.000
 A2V  H16  C17  H14  107.40  3.000
 A2V  H15  C17  H14  107.61  3.000
 A2V  H16  C17  C6   111.15  3.000
 A2V  H15  C17  C6   111.81  3.000
 A2V  H14  C17  C6   111.00  3.000
 A2V  H18  C18  H17  107.41  3.000
 A2V  H18  C18  C19  108.08  3.000
 A2V  H17  C18  C19  108.26  3.000
 A2V  H18  C18  C15  109.84  3.000
 A2V  H17  C18  C15  111.78  3.000
 A2V  C19  C18  C15  111.32  3.000
 A2V  O2   C19  N1   122.02  3.000
 A2V  O2   C19  C18  122.01  3.000
 A2V  N1   C19  C18  115.96  3.000
 A2V  H21  C20  H20  107.57  3.000
 A2V  H21  C20  H19  107.70  3.000
 A2V  H20  C20  H19  107.64  3.000
 A2V  H21  C20  C8   111.12  3.000
 A2V  H20  C20  C8   111.20  3.000
 A2V  H19  C20  C8   111.44  3.000
 A2V  C19  N1   C14  121.85  3.000
 A2V  C19  N1   C9   119.00  3.000
 A2V  C14  N1   C9   119.14  3.000
 A2V  H22  N2   S    112.25  3.000
 A2V  H22  N2   C10  115.60  3.000
 A2V  S    N2   C10  119.35  3.000
 A2V  O3   S    O1   119.95  3.000
 A2V  O1   S    N2   106.41  3.000
 A2V  O3   S    N2   107.48  3.000
 A2V  N2   S    C4   105.98  3.000
 A2V  O1   S    C4   108.33  3.000
 A2V  O3   S    C4   107.89  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
 A2V  CONST_01  C6   C7   C3   C1      0.00   0.0  0
 A2V  CONST_02  C6   C5   C2   C1      0.00   0.0  0
 A2V  CONST_03  C7   C3   C1   C2      0.00   0.0  0
 A2V  CONST_04  C7   C6   C5   C2      0.00   0.0  0
 A2V  CONST_05  C5   C2   C1   C3      0.00   0.0  0
 A2V  CONST_06  C5   C6   C7   C3      0.00   0.0  0
 A2V  CONST_07  C14  C13  C12  C10     0.00   0.0  0
 A2V  CONST_08  C14  C16  C11  C10     0.00   0.0  0
 A2V  CONST_09  C13  C12  C10  C11     0.00   0.0  0
 A2V  CONST_10  C13  C14  C16  C11     0.00   0.0  0
 A2V  CONST_11  C16  C11  C10  C12     0.00   0.0  0
 A2V  CONST_12  C16  C14  C13  C12     0.00   0.0  0
 A2V  CONST_13  C18  C19  N1   C14     0.00   0.0  0
 A2V  CONST_14  F2   C7   C3   C1    180.00   0.0  0
 A2V  CONST_15  F1   C5   C2   C1    180.00   0.0  0
 A2V  CONST_16  C17  C6   C5   C2    180.00   0.0  0
 A2V  CONST_17  C17  C6   C7   C3    180.00   0.0  0
 A2V  CONST_18  C7   C3   C1   C4    180.00   0.0  0
 A2V  CONST_19  C5   C2   C1   C4    180.00   0.0  0
 A2V  CONST_20  F2   C7   C6   C5    180.00   0.0  0
 A2V  CONST_21  F1   C5   C6   C7    180.00   0.0  0
 A2V  CONST_22  N2   C10  C12  C13   180.00   0.0  0
 A2V  CONST_23  N2   C10  C11  C16   180.00   0.0  0
 A2V  CONST_24  C18  C19  N1   C9    180.00   0.0  0
 A2V  CONST_25  O2   C19  N1   C14   180.00   0.0  0
 A2V  CONST_26  H2   C3   C1   C2    180.00   0.0  0
 A2V  CONST_27  H1   C2   C1   C3    180.00   0.0  0
 A2V  CONST_28  H13  C16  C11  C10   180.00   0.0  0
 A2V  CONST_29  H10  C12  C10  C11   180.00   0.0  0
 A2V  CONST_30  H9   C11  C10  C12   180.00   0.0  0
 A2V  CONST_33  O2   C19  N1   C9      0.00   0.0  0
 A2V  Var_01    C18  C15  C13  C12   144.33  30.0  1
 A2V  Var_02    C19  C18  C15  C13    55.00  30.0  1
 A2V  Var_03    C19  N1   C14  C13    20.85  30.0  1
 A2V  Var_04    N1   C19  C18  C15   -39.00  30.0  1
 A2V  Var_05    S    C4   C1   C2     88.81  30.0  3
 A2V  Var_06    C14  N1   C9   C8     68.90  30.0  1
 A2V  Var_07    H14  C17  C6   C5     69.08  30.0  2
 A2V  Var_08    O3   S    C4   C1     62.04  30.0  3
 A2V  Var_09    C10  N2   S    C4    -69.85  30.0  3
 A2V  Var_10    N1   C9   C8   C20  -179.20  30.0  3
 A2V  Var_11    H19  C20  C8   C9    -60.61  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
 A2V  plan-1  C1   0.020
 A2V  plan-1  C2   0.020
 A2V  plan-1  C3   0.020
 A2V  plan-1  C4   0.020
 A2V  plan-1  C5   0.020
 A2V  plan-1  C6   0.020
 A2V  plan-1  C7   0.020
 A2V  plan-1  C17  0.020
 A2V  plan-1  F1   0.020
 A2V  plan-1  F2   0.020
 A2V  plan-1  H1   0.020
 A2V  plan-1  H2   0.020
 A2V  plan-2  C10  0.020
 A2V  plan-2  C11  0.020
 A2V  plan-2  C12  0.020
 A2V  plan-2  C13  0.020
 A2V  plan-2  C14  0.020
 A2V  plan-2  C15  0.020
 A2V  plan-2  C16  0.020
 A2V  plan-2  N1   0.020
 A2V  plan-2  N2   0.020
 A2V  plan-2  H9   0.020
 A2V  plan-2  H10  0.020
 A2V  plan-2  H13  0.020
 A2V  plan-3  C10  0.020
 A2V  plan-3  N2   0.020
 A2V  plan-3  S    0.020
 A2V  plan-3  H22  0.020
 A2V  plan-4  C9   0.020
 A2V  plan-4  C14  0.020
 A2V  plan-4  C18  0.020
 A2V  plan-4  C19  0.020
 A2V  plan-4  N1   0.020
 A2V  plan-4  O2   0.020

