# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 15:14:03 2022
#   Inital geometry file: a 130 line input string
#   Ligand name: N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)c2cc(CN3CCOCC3)c4ccc(cc4n2)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
 RQV  RQV  N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide  ligand  51  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RQV
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
 RQV  C2    C  CR6   0  -0.001  -4.3481   2.1596   -6.1250
 RQV  C3    C  CR16  0  -0.296  -4.9247   1.2905   -7.0199
 RQV  O3    O  O2    0  -0.479  -2.4056  -6.5697   -3.7808
 RQV  N2    N  NH1   0  -0.731  -7.4340  -5.4437  -11.7773
 RQV  C1    C  CR16  0  -0.234  -3.4520   1.6953   -5.1358
 RQV  C23   C  CSP   0   0.057  -4.6538   3.5529   -6.1940
 RQV  C4    C  CR66  0   0.220  -4.6248  -0.0863   -6.9596
 RQV  C5    C  CR66  0   0.063  -3.7328  -0.5599   -5.9660
 RQV  C6    C  CR16  0  -0.335  -3.1586   0.3628   -5.0637
 RQV  N1    N  N     0  -0.476  -5.2137  -0.8912   -7.8682
 RQV  C7    C  CR6   0   0.244  -4.9382  -2.1718   -7.8516
 RQV  C8    C  CR16  0  -0.407  -4.0433  -2.7335   -6.9039
 RQV  C9    C  CR6   0   0.202  -3.4498  -1.9550   -5.9532
 RQV  C10   C  CR6   0   0.051  -5.5874  -3.0179   -8.8713
 RQV  C11   C  CR16  0  -0.271  -6.1667  -2.4404  -10.0007
 RQV  C12   C  CR16  0  -0.299  -6.7807  -3.1969  -10.9828
 RQV  C13   C  CR6   0   0.373  -6.8417  -4.5876  -10.8534
 RQV  C14   C  CR16  0  -0.330  -6.2718  -5.1755   -9.7200
 RQV  C15   C  CR16  0  -0.315  -5.6569  -4.4073   -8.7521
 RQV  C16   C  C     0   0.503  -8.0597  -5.1543  -12.9545
 RQV  O1    O  O     0  -0.454  -8.1718  -4.0290  -13.4014
 RQV  C17   C  CH3   0  -0.785  -8.6338  -6.3666  -13.6433
 RQV  C18   C  CH2   0  -0.323  -2.4879  -2.5355   -4.9492
 RQV  N3    N  NT    0  -0.437  -2.4938  -3.9774   -4.9251
 RQV  C19   C  CH2   0  -0.303  -1.2533  -4.5334   -4.4130
 RQV  C20   C  CH2   0  -0.188  -1.3040  -6.0477   -4.4891
 RQV  C21   C  CH2   0  -0.183  -3.6153  -6.0273   -4.2584
 RQV  C22   C  CH2   0  -0.319  -3.6194  -4.5136   -4.1775
 RQV  N4    N  NS    0  -0.243  -4.8951   4.6783   -6.2422
 RQV  H3    H  HCR6  0   0.284  -5.6096   1.6402   -7.7810
 RQV  HN2   H  HNH1  0   0.420  -7.4020  -6.4210  -11.5265
 RQV  H22   H  HCR6  0   0.282  -3.0041   2.3936   -4.4423
 RQV  H6    H  HCR6  0   0.272  -2.4695   0.0234   -4.3028
 RQV  H8    H  HCR6  0   0.272  -3.8035  -3.7869   -6.9325
 RQV  H11   H  HCR6  0   0.255  -6.1301  -1.3665  -10.1235
 RQV  H12   H  HCR6  0   0.283  -7.2027  -2.7007  -11.8403
 RQV  H14   H  HCR6  0   0.272  -6.3153  -6.2510   -9.5931
 RQV  H15   H  HCR6  0   0.258  -5.2460  -4.9141   -7.8888
 RQV  H173  H  HCH3  0   0.267  -8.8346  -6.1418  -14.6873
 RQV  H171  H  HCH3  0   0.262  -7.9704  -7.2293  -13.5862
 RQV  H172  H  HCH3  0   0.276  -9.5757  -6.6451  -13.1664
 RQV  H182  H  HCH2  0   0.277  -1.4829  -2.1906   -5.2144
 RQV  H181  H  HCH2  0   0.232  -2.6956  -2.1130   -3.9533
 RQV  H191  H  HCH2  0   0.246  -0.4175  -4.1772   -5.0198
 RQV  H192  H  HCH2  0   0.202  -1.0614  -4.2210   -3.3732
 RQV  H201  H  HCH2  0   0.200  -1.3462  -6.3540   -5.5441
 RQV  H202  H  HCH2  0   0.236  -0.4008  -6.4749   -4.0509
 RQV  H211  H  HCH2  0   0.236  -4.4210  -6.4374   -3.6476
 RQV  H212  H  HCH2  0   0.201  -3.7911  -6.3335   -5.2999
 RQV  H221  H  HCH2  0   0.213  -3.5851  -4.1934   -3.1222
 RQV  H222  H  HCH2  0   0.249  -4.5582  -4.1439   -4.5955

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
 RQV  C17  C16   single    1.508  0.020  1.508
 RQV  O1   C16   double    1.216  0.020  1.216
 RQV  C16  N2    single    1.364  0.020  1.364
 RQV  N2   C13   single    1.392  0.020  1.392
 RQV  C12  C13   aromatic  1.398  0.020  1.398
 RQV  C12  C11   aromatic  1.383  0.020  1.383
 RQV  C13  C14   aromatic  1.398  0.020  1.398
 RQV  C11  C10   aromatic  1.395  0.020  1.395
 RQV  C14  C15   aromatic  1.380  0.020  1.380
 RQV  C10  C15   aromatic  1.396  0.020  1.396
 RQV  C10  C7    single    1.475  0.020  1.475
 RQV  C7   N1    aromatic  1.310  0.020  1.310
 RQV  C7   C8    aromatic  1.419  0.020  1.419
 RQV  N1   C4    aromatic  1.349  0.020  1.349
 RQV  C8   C9    aromatic  1.365  0.020  1.365
 RQV  C4   C3    aromatic  1.410  0.020  1.410
 RQV  C4   C5    aromatic  1.417  0.020  1.417
 RQV  C9   C5    aromatic  1.424  0.020  1.424
 RQV  C9   C18   single    1.507  0.020  1.507
 RQV  C3   C2    aromatic  1.374  0.020  1.374
 RQV  C5   C6    aromatic  1.412  0.020  1.412
 RQV  C2   C23   single    1.428  0.020  1.428
 RQV  C2   C1    aromatic  1.413  0.020  1.413
 RQV  C18  N3    single    1.442  0.020  1.442
 RQV  C6   C1    aromatic  1.366  0.020  1.366
 RQV  C23  N4    triple    1.152  0.020  1.152
 RQV  N3   C22   single    1.454  0.020  1.454
 RQV  N3   C19   single    1.453  0.020  1.453
 RQV  C22  C21   single    1.516  0.020  1.516
 RQV  C19  C20   single    1.517  0.020  1.517
 RQV  C21  O3    single    1.409  0.020  1.409
 RQV  C20  O3    single    1.410  0.020  1.410
 RQV  C3   H3    single    0.930  0.020  1.080
 RQV  N2   HN2   single    0.860  0.020  1.020
 RQV  C1   H22   single    0.930  0.020  1.080
 RQV  C6   H6    single    0.930  0.020  1.080
 RQV  C8   H8    single    0.930  0.020  1.080
 RQV  C11  H11   single    0.930  0.020  1.080
 RQV  C12  H12   single    0.930  0.020  1.080
 RQV  C14  H14   single    0.930  0.020  1.080
 RQV  C15  H15   single    0.930  0.020  1.080
 RQV  C17  H173  single    0.970  0.020  1.090
 RQV  C17  H171  single    0.970  0.020  1.090
 RQV  C17  H172  single    0.970  0.020  1.090
 RQV  C18  H182  single    0.970  0.020  1.090
 RQV  C18  H181  single    0.970  0.020  1.090
 RQV  C19  H191  single    0.970  0.020  1.090
 RQV  C19  H192  single    0.970  0.020  1.090
 RQV  C20  H201  single    0.970  0.020  1.090
 RQV  C20  H202  single    0.970  0.020  1.090
 RQV  C21  H211  single    0.970  0.020  1.090
 RQV  C21  H212  single    0.970  0.020  1.090
 RQV  C22  H221  single    0.970  0.020  1.090
 RQV  C22  H222  single    0.970  0.020  1.090

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
 RQV  C23   C2   C1    119.34  3.000
 RQV  C1    C2   C3    120.94  3.000
 RQV  C23   C2   C3    119.72  3.000
 RQV  H3    C3   C4    118.69  3.000
 RQV  H3    C3   C2    121.28  3.000
 RQV  C4    C3   C2    120.02  3.000
 RQV  C21   O3   C20   110.98  3.000
 RQV  HN2   N2   C16   115.74  3.000
 RQV  HN2   N2   C13   114.65  3.000
 RQV  C16   N2   C13   129.60  3.000
 RQV  H22   C1   C6    120.47  3.000
 RQV  H22   C1   C2    119.96  3.000
 RQV  C6    C1   C2    119.57  3.000
 RQV  N4    C23  C2    180.00  3.000
 RQV  N1    C4   C5    123.20  3.000
 RQV  C5    C4   C3    119.35  3.000
 RQV  N1    C4   C3    117.44  3.000
 RQV  C9    C5   C6    123.62  3.000
 RQV  C6    C5   C4    119.05  3.000
 RQV  C9    C5   C4    117.33  3.000
 RQV  H6    C6   C5    120.24  3.000
 RQV  H6    C6   C1    118.69  3.000
 RQV  C5    C6   C1    121.07  3.000
 RQV  C7    N1   C4    118.88  3.000
 RQV  C10   C7   C8    120.79  3.000
 RQV  C8    C7   N1    121.86  3.000
 RQV  C10   C7   N1    117.34  3.000
 RQV  H8    C8   C9    118.56  3.000
 RQV  H8    C8   C7    120.52  3.000
 RQV  C9    C8   C7    120.91  3.000
 RQV  C18   C9   C8    121.47  3.000
 RQV  C18   C9   C5    120.69  3.000
 RQV  C8    C9   C5    117.80  3.000
 RQV  C15   C10  C11   117.42  3.000
 RQV  C15   C10  C7    122.24  3.000
 RQV  C11   C10  C7    120.33  3.000
 RQV  H11   C11  C12   118.51  3.000
 RQV  H11   C11  C10   119.29  3.000
 RQV  C12   C11  C10   122.20  3.000
 RQV  H12   C12  C13   120.99  3.000
 RQV  H12   C12  C11   119.16  3.000
 RQV  C13   C12  C11   119.84  3.000
 RQV  C14   C13  C12   118.39  3.000
 RQV  C14   C13  N2    116.92  3.000
 RQV  C12   C13  N2    124.68  3.000
 RQV  H14   C14  C15   119.21  3.000
 RQV  H14   C14  C13   119.73  3.000
 RQV  C15   C14  C13   121.06  3.000
 RQV  H15   C15  C14   117.90  3.000
 RQV  H15   C15  C10   121.02  3.000
 RQV  C14   C15  C10   121.07  3.000
 RQV  C17   C16  O1    122.75  3.000
 RQV  O1    C16  N2    123.77  3.000
 RQV  C17   C16  N2    113.47  3.000
 RQV  H172  C17  H171  107.48  3.000
 RQV  H172  C17  H173  108.24  3.000
 RQV  H171  C17  H173  109.06  3.000
 RQV  H172  C17  C16   109.51  3.000
 RQV  H171  C17  C16   112.38  3.000
 RQV  H173  C17  C16   110.06  3.000
 RQV  H181  C18  H182  105.74  3.000
 RQV  H181  C18  N3    111.57  3.000
 RQV  H182  C18  N3    108.82  3.000
 RQV  H181  C18  C9    109.53  3.000
 RQV  H182  C18  C9    107.65  3.000
 RQV  N3    C18  C9    113.18  3.000
 RQV  C22   N3   C19   109.80  3.000
 RQV  C19   N3   C18   112.65  3.000
 RQV  C22   N3   C18   112.36  3.000
 RQV  H192  C19  H191  107.35  3.000
 RQV  H192  C19  C20   109.64  3.000
 RQV  H191  C19  C20   108.86  3.000
 RQV  H192  C19  N3    111.88  3.000
 RQV  H191  C19  N3    109.43  3.000
 RQV  C20   C19  N3    109.62  3.000
 RQV  H202  C20  H201  107.95  3.000
 RQV  H202  C20  C19   110.06  3.000
 RQV  H201  C20  C19   109.12  3.000
 RQV  H202  C20  O3    107.46  3.000
 RQV  H201  C20  O3    110.42  3.000
 RQV  C19   C20  O3    111.75  3.000
 RQV  H212  C21  H211  107.91  3.000
 RQV  H212  C21  C22   109.16  3.000
 RQV  H211  C21  C22   110.09  3.000
 RQV  H212  C21  O3    110.55  3.000
 RQV  H211  C21  O3    107.43  3.000
 RQV  C22   C21  O3    111.63  3.000
 RQV  H222  C22  H221  107.13  3.000
 RQV  H222  C22  C21   108.66  3.000
 RQV  H221  C22  C21   109.92  3.000
 RQV  H222  C22  N3    110.11  3.000
 RQV  H221  C22  N3    111.15  3.000
 RQV  C21   C22  N3    109.80  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
 RQV  CONST_01  N1    C4   C3   C2    180.00   0.0  0
 RQV  CONST_02  C5    C4   C3   C2      0.00   0.0  0
 RQV  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 RQV  CONST_04  C7    N1   C4   C3    180.00   0.0  0
 RQV  CONST_05  C9    C5   C4   C3    180.00   0.0  0
 RQV  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 RQV  CONST_07  C6    C1   C2   C3      0.00   0.0  0
 RQV  CONST_08  C4    C3   C2   C1      0.00   0.0  0
 RQV  CONST_09  C4    C5   C6   C1      0.00   0.0  0
 RQV  CONST_10  C9    C5   C6   C1    180.00   0.0  0
 RQV  CONST_11  C10   C7   N1   C4    180.00   0.0  0
 RQV  CONST_12  C8    C7   N1   C4      0.00   0.0  0
 RQV  CONST_13  C8    C9   C5   C4      0.00   0.0  0
 RQV  CONST_14  C7    N1   C4   C5      0.00   0.0  0
 RQV  CONST_15  C7    C8   C9   C5      0.00   0.0  0
 RQV  CONST_16  N1    C4   C5   C6    180.00   0.0  0
 RQV  CONST_17  C8    C9   C5   C6    180.00   0.0  0
 RQV  CONST_20  C9    C8   C7   N1      0.00   0.0  0
 RQV  CONST_21  C9    C5   C4   N1      0.00   0.0  0
 RQV  CONST_22  C12   C11  C10  C7    180.00   0.0  0
 RQV  CONST_23  C14   C15  C10  C7    180.00   0.0  0
 RQV  CONST_26  C10   C7   C8   C9    180.00   0.0  0
 RQV  CONST_27  C13   C12  C11  C10     0.00   0.0  0
 RQV  CONST_28  C13   C14  C15  C10     0.00   0.0  0
 RQV  CONST_29  C14   C13  C12  C11     0.00   0.0  0
 RQV  CONST_30  C14   C15  C10  C11     0.00   0.0  0
 RQV  CONST_31  C15   C14  C13  C12     0.00   0.0  0
 RQV  CONST_32  C15   C10  C11  C12     0.00   0.0  0
 RQV  CONST_33  C11   C12  C13  N2    180.00   0.0  0
 RQV  CONST_34  C15   C14  C13  N2    180.00   0.0  0
 RQV  CONST_35  C4    C3   C2   C23   180.00   0.0  0
 RQV  CONST_36  C6    C1   C2   C23   180.00   0.0  0
 RQV  CONST_37  C18   C9   C5   C4    180.00   0.0  0
 RQV  CONST_38  C18   C9   C5   C6      0.00   0.0  0
 RQV  CONST_39  C18   C9   C8   C7    180.00   0.0  0
 RQV  CONST_40  H6    C6   C1   C2    180.00   0.0  0
 RQV  CONST_41  H22   C1   C2   C3    180.00   0.0  0
 RQV  CONST_42  H3    C3   C2   C1    180.00   0.0  0
 RQV  CONST_43  H8    C8   C9   C5    180.00   0.0  0
 RQV  CONST_44  H11   C11  C10  C7      0.00   0.0  0
 RQV  CONST_45  H15   C15  C10  C7      0.00   0.0  0
 RQV  CONST_46  H12   C12  C11  C10   180.00   0.0  0
 RQV  CONST_47  H14   C14  C15  C10   180.00   0.0  0
 RQV  CONST_48  C16   N2   C13  C12     0.00   0.0  0
 RQV  CONST_49  C16   N2   C13  C14   180.00   0.0  0
 RQV  CONST_50  HN2   N2   C13  C12   180.00   0.0  0
 RQV  CONST_51  C17   C16  N2   C13   180.00   0.0  0
 RQV  CONST_52  O1    C16  N2   C13     0.00   0.0  0
 RQV  Var_01    N3    C22  C21  O3     57.24  30.0  1
 RQV  Var_02    N3    C19  C20  O3    -57.29  30.0  1
 RQV  Var_03    C21   C22  N3   C19   -57.13  30.0  1
 RQV  Var_04    C22   N3   C19  C20    57.06  30.0  1
 RQV  Var_05    C22   C21  O3   C20   -57.00  30.0  1
 RQV  Var_06    N3    C18  C9   C5    169.91  30.0  2
 RQV  Var_07    H173  C17  C16  N2   -162.36  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
 RQV  plan-1  N2   0.020
 RQV  plan-1  C7   0.020
 RQV  plan-1  C10  0.020
 RQV  plan-1  C11  0.020
 RQV  plan-1  C12  0.020
 RQV  plan-1  C13  0.020
 RQV  plan-1  C14  0.020
 RQV  plan-1  C15  0.020
 RQV  plan-1  H11  0.020
 RQV  plan-1  H12  0.020
 RQV  plan-1  H14  0.020
 RQV  plan-1  H15  0.020
 RQV  plan-2  C2   0.020
 RQV  plan-2  C3   0.020
 RQV  plan-2  C1   0.020
 RQV  plan-2  C23  0.020
 RQV  plan-2  C4   0.020
 RQV  plan-2  C5   0.020
 RQV  plan-2  C6   0.020
 RQV  plan-2  N1   0.020
 RQV  plan-2  C7   0.020
 RQV  plan-2  C8   0.020
 RQV  plan-2  C9   0.020
 RQV  plan-2  C10  0.020
 RQV  plan-2  C18  0.020
 RQV  plan-2  N4   0.020
 RQV  plan-2  H3   0.020
 RQV  plan-2  H22  0.020
 RQV  plan-2  H6   0.020
 RQV  plan-2  H8   0.020
 RQV  plan-3  N2   0.020
 RQV  plan-3  C13  0.020
 RQV  plan-3  C16  0.020
 RQV  plan-3  O1   0.020
 RQV  plan-3  C17  0.020
 RQV  plan-3  HN2  0.020

