# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 19:23:18 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC4CCCC4
#
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
 JVY  JVY  N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide  ligand  47  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JVY
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
 JVY  C01  C  CR66  0   0.233   0.8207  -2.2706   0.5456
 JVY  C02  C  CR16  0  -0.372   1.9452  -1.4177   0.6136
 JVY  C03  C  CR6   0   0.076   1.9373  -0.1752   0.0351
 JVY  C04  C  CR16  0  -0.320   0.7667   0.2488  -0.6379
 JVY  C05  C  CR6   0  -0.257  -0.3394  -0.5496  -0.7046
 JVY  C06  C  CR66  0   0.143  -0.3587  -1.8447  -0.1170
 JVY  C07  C  CR5   0  -0.173   3.0954   0.7117   0.1033
 JVY  S08  S  S     0   1.375  -1.7485   0.0865  -1.5879
 JVY  N09  N  NC1   0  -0.742  -2.8796   0.1330  -0.4040
 JVY  O10  O  OS    0  -0.640  -1.3839   1.4114  -2.0718
 JVY  O11  O  OS    0  -0.658  -2.2025  -0.8999  -2.5578
 JVY  C12  C  CR5   0   0.428   4.4093   0.4022  -0.0735
 JVY  O13  O  O     0  -0.340   5.1412   1.5002   0.1061
 JVY  N14  N  N     0  -0.176   4.3343   2.5593   0.4094
 JVY  C15  C  CR5   0   0.256   3.1158   2.1074   0.4025
 JVY  C16  C  CH3   0  -0.762   1.9654   3.0041   0.6957
 JVY  C17  C  CH3   0  -0.769   5.1159  -0.8505  -0.4215
 JVY  C18  C  CH1   0  -0.084  -2.8319   1.1874   0.6098
 JVY  C19  C  CH2   0  -0.444  -3.5393   2.4942   0.1969
 JVY  C20  C  CH2   0  -0.449  -4.8996   2.4324   0.8860
 JVY  C21  C  CH2   0  -0.448  -4.5529   1.8200   2.2401
 JVY  C22  C  CH2   0  -0.452  -3.5663   0.7058   1.8839
 JVY  N23  N  N     0  -0.432   0.9267  -3.4765   1.1496
 JVY  C24  C  CR16  0  -0.074  -0.1025  -4.2780   1.1200
 JVY  C25  C  CR16  0  -0.317  -1.3207  -3.9537   0.4929
 JVY  C26  C  CR16  0  -0.180  -1.4512  -2.7426  -0.1246
 JVY  H1   H  HCR6  0   0.272   2.8085  -1.7741   1.1615
 JVY  H2   H  HCR6  0   0.287   0.7585   1.2191  -1.1136
 JVY  H3   H  HNC1  0   0.415  -3.8044  -0.1033  -0.7512
 JVY  H4   H  HCH3  0   0.266   1.4550   3.2996  -0.2222
 JVY  H5   H  HCH3  0   0.259   1.2359   2.5057   1.3335
 JVY  H6   H  HCH3  0   0.274   2.2994   3.9106   1.1963
 JVY  H7   H  HCH3  0   0.279   5.9614  -0.6523  -1.0791
 JVY  H8   H  HCH3  0   0.277   5.4963  -1.3514   0.4703
 JVY  H9   H  HCH3  0   0.268   4.4412  -1.5374  -0.9286
 JVY  H10  H  HCH1  0   0.266  -1.7782   1.3704   0.8289
 JVY  H11  H  HCH2  0   0.235  -2.9762   3.3437   0.5909
 JVY  H12  H  HCH2  0   0.246  -3.5906   2.6159  -0.8847
 JVY  H13  H  HCH2  0   0.238  -5.3833   3.4069   0.9624
 JVY  H14  H  HCH2  0   0.220  -5.5791   1.7715   0.3387
 JVY  H15  H  HCH2  0   0.224  -4.0692   2.5728   2.8688
 JVY  H16  H  HCH2  0   0.237  -5.4210   1.4489   2.7859
 JVY  H17  H  HCH2  0   0.240  -4.1076  -0.2166   1.6629
 JVY  H18  H  HCH2  0   0.249  -2.8691   0.4777   2.6898
 JVY  H19  H  HCR6  0   0.274   0.0094  -5.2377   1.6128
 JVY  H20  H  HCR6  0   0.282  -2.1374  -4.6614   0.5061
 JVY  H21  H  HCR6  0   0.269  -2.3829  -2.4893  -0.6057

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
 JVY  O13  N14  aromatic  1.366  0.020  1.366
 JVY  O13  C12  aromatic  1.332  0.020  1.332
 JVY  N14  C15  aromatic  1.300  0.020  1.300
 JVY  C12  C17  single    1.480  0.020  1.480
 JVY  C12  C07  aromatic  1.361  0.020  1.361
 JVY  C15  C16  single    1.488  0.020  1.488
 JVY  C15  C07  aromatic  1.428  0.020  1.428
 JVY  C07  C03  single    1.460  0.020  1.460
 JVY  O11  S08  double    1.456  0.020  1.456
 JVY  C19  C20  single    1.526  0.020  1.526
 JVY  C19  C18  single    1.542  0.020  1.542
 JVY  C20  C21  single    1.526  0.020  1.526
 JVY  C21  C22  single    1.530  0.020  1.530
 JVY  C18  C22  single    1.548  0.020  1.548
 JVY  C18  N09  single    1.464  0.020  1.464
 JVY  C04  C03  aromatic  1.415  0.020  1.415
 JVY  C04  C05  aromatic  1.366  0.020  1.366
 JVY  C03  C02  aromatic  1.371  0.020  1.371
 JVY  S08  N09  single    1.638  0.020  1.638
 JVY  S08  C05  single    1.781  0.020  1.781
 JVY  S08  O10  double    1.457  0.020  1.457
 JVY  C05  C06  aromatic  1.422  0.020  1.422
 JVY  C02  C01  aromatic  1.413  0.020  1.413
 JVY  C06  C01  aromatic  1.418  0.020  1.418
 JVY  C06  C26  aromatic  1.414  0.020  1.414
 JVY  C01  N23  aromatic  1.353  0.020  1.353
 JVY  C26  C25  aromatic  1.366  0.020  1.366
 JVY  N23  C24  aromatic  1.305  0.020  1.305
 JVY  C25  C24  aromatic  1.408  0.020  1.408
 JVY  C02  H1   single    0.930  0.020  1.080
 JVY  C04  H2   single    0.930  0.020  1.080
 JVY  N09  H3   single    0.890  0.020  1.040
 JVY  C16  H4   single    0.970  0.020  1.090
 JVY  C16  H5   single    0.970  0.020  1.090
 JVY  C16  H6   single    0.970  0.020  1.090
 JVY  C17  H7   single    0.970  0.020  1.090
 JVY  C17  H8   single    0.970  0.020  1.090
 JVY  C17  H9   single    0.970  0.020  1.090
 JVY  C18  H10  single    0.970  0.020  1.090
 JVY  C19  H11  single    0.970  0.020  1.090
 JVY  C19  H12  single    0.970  0.020  1.090
 JVY  C20  H13  single    0.970  0.020  1.090
 JVY  C20  H14  single    0.970  0.020  1.090
 JVY  C21  H15  single    0.970  0.020  1.090
 JVY  C21  H16  single    0.970  0.020  1.090
 JVY  C22  H17  single    0.970  0.020  1.090
 JVY  C22  H18  single    0.970  0.020  1.090
 JVY  C24  H19  single    0.930  0.020  1.080
 JVY  C25  H20  single    0.930  0.020  1.080
 JVY  C26  H21  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
 JVY  N23  C01  C06  122.77  3.000
 JVY  N23  C01  C02  117.02  3.000
 JVY  C06  C01  C02  120.20  3.000
 JVY  H1   C02  C03  121.10  3.000
 JVY  H1   C02  C01  117.40  3.000
 JVY  C03  C02  C01  121.49  3.000
 JVY  C07  C03  C04  119.75  3.000
 JVY  C04  C03  C02  118.49  3.000
 JVY  C07  C03  C02  121.76  3.000
 JVY  H2   C04  C05  119.82  3.000
 JVY  H2   C04  C03  118.98  3.000
 JVY  C05  C04  C03  121.20  3.000
 JVY  S08  C05  C06  121.30  3.000
 JVY  C06  C05  C04  121.54  3.000
 JVY  S08  C05  C04  117.15  3.000
 JVY  C26  C06  C05  125.90  3.000
 JVY  C26  C06  C01  117.02  3.000
 JVY  C05  C06  C01  117.08  3.000
 JVY  C15  C07  C12  103.63  3.000
 JVY  C15  C07  C03  127.95  3.000
 JVY  C12  C07  C03  128.41  3.000
 JVY  O11  S08  O10  118.22  3.000
 JVY  O10  S08  N09  112.78  3.000
 JVY  O11  S08  N09  106.58  3.000
 JVY  O10  S08  C05  106.95  3.000
 JVY  N09  S08  C05  101.43  3.000
 JVY  O11  S08  C05  109.58  3.000
 JVY  H3   N09  C18  115.73  3.000
 JVY  H3   N09  S08  112.03  3.000
 JVY  C18  N09  S08  119.91  3.000
 JVY  C17  C12  O13  117.85  3.000
 JVY  C17  C12  C07  133.15  3.000
 JVY  O13  C12  C07  108.99  3.000
 JVY  N14  O13  C12  110.16  3.000
 JVY  C15  N14  O13  106.45  3.000
 JVY  C16  C15  N14  120.96  3.000
 JVY  C16  C15  C07  128.28  3.000
 JVY  N14  C15  C07  110.76  3.000
 JVY  H6   C16  H5   108.50  3.000
 JVY  H6   C16  H4   107.76  3.000
 JVY  H5   C16  H4   107.65  3.000
 JVY  H6   C16  C15  110.82  3.000
 JVY  H5   C16  C15  110.94  3.000
 JVY  H4   C16  C15  111.05  3.000
 JVY  H9   C17  H8   107.89  3.000
 JVY  H9   C17  H7   108.35  3.000
 JVY  H8   C17  H7   107.84  3.000
 JVY  H9   C17  C12  110.35  3.000
 JVY  H8   C17  C12  111.28  3.000
 JVY  H7   C17  C12  111.01  3.000
 JVY  H10  C18  C22  110.18  3.000
 JVY  H10  C18  C19  110.76  3.000
 JVY  C22  C18  C19  105.45  3.000
 JVY  H10  C18  N09  106.94  3.000
 JVY  C22  C18  N09  109.31  3.000
 JVY  C19  C18  N09  114.21  3.000
 JVY  H12  C19  H11  107.18  3.000
 JVY  H12  C19  C20  114.25  3.000
 JVY  H11  C19  C20  109.15  3.000
 JVY  H12  C19  C18  112.46  3.000
 JVY  H11  C19  C18  109.02  3.000
 JVY  C20  C19  C18  104.69  3.000
 JVY  H14  C20  H13  107.41  3.000
 JVY  H14  C20  C21  110.03  3.000
 JVY  H13  C20  C21  113.40  3.000
 JVY  H14  C20  C19  110.61  3.000
 JVY  H13  C20  C19  113.00  3.000
 JVY  C21  C20  C19  102.38  3.000
 JVY  H16  C21  H15  107.38  3.000
 JVY  H16  C21  C22  112.45  3.000
 JVY  H15  C21  C22  110.48  3.000
 JVY  H16  C21  C20  113.57  3.000
 JVY  H15  C21  C20  109.54  3.000
 JVY  C22  C21  C20  103.42  3.000
 JVY  H18  C22  H17  106.86  3.000
 JVY  H18  C22  C21  113.13  3.000
 JVY  H17  C22  C21  110.04  3.000
 JVY  H18  C22  C18  111.73  3.000
 JVY  H17  C22  C18  109.35  3.000
 JVY  C21  C22  C18  105.73  3.000
 JVY  C24  N23  C01  118.40  3.000
 JVY  H19  C24  C25  119.70  3.000
 JVY  H19  C24  N23  116.86  3.000
 JVY  C25  C24  N23  123.44  3.000
 JVY  H20  C25  C26  120.93  3.000
 JVY  H20  C25  C24  119.84  3.000
 JVY  C26  C25  C24  119.23  3.000
 JVY  H21  C26  C25  119.50  3.000
 JVY  H21  C26  C06  121.37  3.000
 JVY  C25  C26  C06  119.13  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
 JVY  CONST_01  C07  C03  C02  C01  180.00   0.0  0
 JVY  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 JVY  CONST_03  C04  C05  C06  C01    0.00   0.0  0
 JVY  CONST_04  C25  C26  C06  C01    0.00   0.0  0
 JVY  CONST_05  C25  C24  N23  C01    0.00   0.0  0
 JVY  CONST_08  C05  C04  C03  C02    0.00   0.0  0
 JVY  CONST_09  C05  C06  C01  C02    0.00   0.0  0
 JVY  CONST_10  C26  C06  C01  C02  180.00   0.0  0
 JVY  CONST_11  C24  N23  C01  C02  180.00   0.0  0
 JVY  CONST_12  O13  C12  C07  C03  180.00   0.0  0
 JVY  CONST_13  N14  C15  C07  C03  180.00   0.0  0
 JVY  CONST_14  C06  C05  C04  C03    0.00   0.0  0
 JVY  CONST_15  C06  C01  C02  C03    0.00   0.0  0
 JVY  CONST_16  N23  C01  C02  C03  180.00   0.0  0
 JVY  CONST_19  C26  C06  C05  C04  180.00   0.0  0
 JVY  CONST_20  C07  C03  C04  C05  180.00   0.0  0
 JVY  CONST_21  N23  C01  C06  C05  180.00   0.0  0
 JVY  CONST_22  C25  C26  C06  C05  180.00   0.0  0
 JVY  CONST_23  C24  N23  C01  C06    0.00   0.0  0
 JVY  CONST_24  C24  C25  C26  C06    0.00   0.0  0
 JVY  CONST_25  N14  O13  C12  C07    0.00   0.0  0
 JVY  CONST_26  O13  N14  C15  C07    0.00   0.0  0
 JVY  CONST_27  C15  N14  O13  C12    0.00   0.0  0
 JVY  CONST_28  N14  C15  C07  C12    0.00   0.0  0
 JVY  CONST_29  C15  C07  C12  O13    0.00   0.0  0
 JVY  CONST_30  C26  C06  C01  N23    0.00   0.0  0
 JVY  CONST_31  C26  C25  C24  N23    0.00   0.0  0
 JVY  CONST_32  S08  C05  C06  C01  180.00   0.0  0
 JVY  CONST_33  C17  C12  C07  C03    0.00   0.0  0
 JVY  CONST_34  C16  C15  C07  C03    0.00   0.0  0
 JVY  CONST_35  S08  C05  C04  C03  180.00   0.0  0
 JVY  CONST_36  C26  C06  C05  S08    0.00   0.0  0
 JVY  CONST_37  C16  C15  C07  C12  180.00   0.0  0
 JVY  CONST_38  C16  C15  N14  O13  180.00   0.0  0
 JVY  CONST_39  C17  C12  O13  N14  180.00   0.0  0
 JVY  CONST_40  C17  C12  C07  C15  180.00   0.0  0
 JVY  CONST_41  H21  C26  C06  C01  180.00   0.0  0
 JVY  CONST_42  H19  C24  N23  C01  180.00   0.0  0
 JVY  CONST_43  H2   C04  C03  C02  180.00   0.0  0
 JVY  CONST_44  H1   C02  C03  C04  180.00   0.0  0
 JVY  CONST_45  H20  C25  C26  C06  180.00   0.0  0
 JVY  Var_01    C21  C20  C19  C18   38.82  30.0  1
 JVY  Var_02    C20  C21  C22  C18   30.04  30.0  1
 JVY  Var_03    C22  C21  C20  C19  -42.54  30.0  1
 JVY  Var_04    O11  S08  C05  C04  129.05  30.0  2
 JVY  Var_05    C18  N09  S08  C05   75.63  30.0  3
 JVY  Var_06    H7   C17  C12  C07  142.58  30.0  2
 JVY  Var_07    H4   C16  C15  C07  -78.93  30.0  2

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
 JVY  chir_01  C18  C19  C22  N09  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
 JVY  plan-1  C03  0.020
 JVY  plan-1  C07  0.020
 JVY  plan-1  C12  0.020
 JVY  plan-1  O13  0.020
 JVY  plan-1  N14  0.020
 JVY  plan-1  C15  0.020
 JVY  plan-1  C16  0.020
 JVY  plan-1  C17  0.020
 JVY  plan-2  C01  0.020
 JVY  plan-2  C02  0.020
 JVY  plan-2  C03  0.020
 JVY  plan-2  C04  0.020
 JVY  plan-2  C05  0.020
 JVY  plan-2  C06  0.020
 JVY  plan-2  C07  0.020
 JVY  plan-2  S08  0.020
 JVY  plan-2  N23  0.020
 JVY  plan-2  C24  0.020
 JVY  plan-2  C25  0.020
 JVY  plan-2  C26  0.020
 JVY  plan-2  H1   0.020
 JVY  plan-2  H2   0.020
 JVY  plan-2  H19  0.020
 JVY  plan-2  H20  0.020
 JVY  plan-2  H21  0.020

