# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:43:06 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC(=O)C1=C(Nc2ccc(Cl)cc2Cl)Nc3c(Cl)ccc(c3C1=O)[N](=O)=O
#
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
 EQ7  EQ7  8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one  ligand  46  30  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EQ7
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
 EQ7  C10   C   C     0   0.439   0.7913   2.6079   0.2116
 EQ7  C13   C   CH1   0  -0.235   1.5743   4.9528  -0.4335
 EQ7  C15   C   CH3   0  -0.656   1.0898   4.9339  -1.8807
 EQ7  C20   C   CR6   0   0.308  -2.5331  -0.0255   0.0569
 EQ7  C21   C   CR16  0  -0.297  -2.7725  -0.7575  -1.1023
 EQ7  C22   C   CR16  0  -0.198  -3.9170  -1.5238  -1.2379
 EQ7  C26   C   CR6   0  -0.078  -3.4815  -0.0596   1.0786
 EQ7  C02   C   CR6   0  -0.114   1.3307  -3.0576  -0.0053
 EQ7  C03   C   CR16  0  -0.242   2.5543  -3.6804  -0.0845
 EQ7  C04   C   CR16  0  -0.267   3.7219  -2.9238  -0.0736
 EQ7  C05   C   CR6   0   0.189   3.6273  -1.5564   0.0209
 EQ7  C06   C   CR66  0  -0.090   2.4072  -0.8921   0.1330
 EQ7  C07   C   CR6   0   0.441   2.3117   0.5694   0.3539
 EQ7  C09   C   CR6   0  -0.373   0.9997   1.1580   0.2383
 EQ7  C12   C   CH2   0  -0.531   1.9574   3.5534   0.0460
 EQ7  C14   C   CH3   0  -0.654   2.7748   5.8839  -0.2885
 EQ7  C16   C   CR6   0   0.691  -0.1233   0.3005   0.2018
 EQ7  C18   C   CR66  0   0.502   1.2497  -1.6633   0.1031
 EQ7  C23   C   CR6   0  -0.043  -4.8435  -1.5354  -0.2069
 EQ7  C25   C   CR16  0  -0.172  -4.6429  -0.8033   0.9524
 EQ7  N17   N   NR16  0  -0.797   0.0365  -1.0390   0.1879
 EQ7  N19   N   NH1   0  -0.771  -1.3765   0.7594   0.1947
 EQ7  N28   N   N     0   0.338   4.8832  -0.8137  -0.0613
 EQ7  O08   O   O     0  -0.437   3.3364   1.1826   0.6287
 EQ7  O11   O   O     0  -0.472  -0.3414   3.0832   0.3037
 EQ7  O29   O   O     0  -0.361   5.1110  -0.2426  -1.0956
 EQ7  O30   O   O     0  -0.361   5.6320  -0.8915   0.8788
 EQ7  CL01  CL  CL    0  -0.074  -0.1205  -3.9876  -0.0419
 EQ7  CL24  CL  CL    0  -0.099  -6.2830  -2.4736  -0.3658
 EQ7  CL27  CL  CL    0  -0.079  -3.2061   0.8377   2.5212
 EQ7  H1    H   HCH1  0   0.223   0.7710   5.3391   0.1995
 EQ7  H2    H   HCH3  0   0.212   1.8786   4.5707  -2.5448
 EQ7  H3    H   HCH3  0   0.231   0.2202   4.2908  -2.0161
 EQ7  H4    H   HCH3  0   0.226   0.8144   5.9358  -2.2142
 EQ7  H5    H   HCR6  0   0.310  -2.0585  -0.7173  -1.9149
 EQ7  H6    H   HCR6  0   0.298  -4.0876  -2.0902  -2.1425
 EQ7  H7    H   HCR6  0   0.311   2.6123  -4.7563  -0.1660
 EQ7  H8    H   HCR6  0   0.310   4.6802  -3.4163  -0.1622
 EQ7  H10   H   HCH2  0   0.273   2.4577   3.6144   1.0186
 EQ7  H11   H   HCH2  0   0.253   2.7000   3.1241  -0.6294
 EQ7  H12   H   HCH3  0   0.227   2.5286   6.8936  -0.6210
 EQ7  H13   H   HCH3  0   0.225   3.1102   5.9478   0.7483
 EQ7  H14   H   HCH3  0   0.213   3.6199   5.5364  -0.8881
 EQ7  H15   H   HCR6  0   0.312  -5.3710  -0.8180   1.7511
 EQ7  H16   H   HNH1  0   0.445  -1.4324   1.7791   0.2969
 EQ7  H9    H   HNR6  0   0.422  -0.7858  -1.6242   0.2565

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
 EQ7  CL01  C02   single    1.724  0.020  1.724
 EQ7  C03   C04   aromatic  1.391  0.020  1.391
 EQ7  C03   C02   aromatic  1.375  0.020  1.375
 EQ7  CL24  C23   single    1.726  0.020  1.726
 EQ7  O30   N28   double    1.204  0.020  1.204
 EQ7  C04   C05   aromatic  1.374  0.020  1.374
 EQ7  C02   C18   aromatic  1.401  0.020  1.401
 EQ7  C23   C25   aromatic  1.386  0.020  1.386
 EQ7  C23   C22   aromatic  1.386  0.020  1.386
 EQ7  C25   C26   aromatic  1.385  0.020  1.385
 EQ7  C05   N28   single    1.461  0.020  1.461
 EQ7  C05   C06   aromatic  1.394  0.020  1.394
 EQ7  C18   N17   single    1.367  0.020  1.367
 EQ7  C18   C06   aromatic  1.391  0.020  1.391
 EQ7  C22   C21   aromatic  1.384  0.020  1.384
 EQ7  N28   O29   double    1.203  0.020  1.203
 EQ7  N17   C16   single    1.349  0.020  1.349
 EQ7  C06   C07   single    1.481  0.020  1.481
 EQ7  C26   CL27  single    1.721  0.020  1.721
 EQ7  C26   C20   aromatic  1.394  0.020  1.394
 EQ7  C21   C20   aromatic  1.392  0.020  1.392
 EQ7  C20   N19   single    1.405  0.020  1.405
 EQ7  C16   N19   single    1.335  0.020  1.335
 EQ7  C16   C09   double    1.413  0.020  1.413
 EQ7  C07   O08   double    1.225  0.020  1.225
 EQ7  C07   C09   single    1.443  0.020  1.443
 EQ7  C09   C10   single    1.465  0.020  1.465
 EQ7  C10   O11   double    1.232  0.020  1.232
 EQ7  C10   C12   single    1.510  0.020  1.510
 EQ7  C12   C13   single    1.528  0.020  1.528
 EQ7  C13   C14   single    1.526  0.020  1.526
 EQ7  C13   C15   single    1.526  0.020  1.526
 EQ7  C13   H1    single    0.970  0.020  1.090
 EQ7  C15   H2    single    0.970  0.020  1.090
 EQ7  C15   H3    single    0.970  0.020  1.090
 EQ7  C15   H4    single    0.970  0.020  1.090
 EQ7  C21   H5    single    0.930  0.020  1.080
 EQ7  C22   H6    single    0.930  0.020  1.080
 EQ7  C03   H7    single    0.930  0.020  1.080
 EQ7  C04   H8    single    0.930  0.020  1.080
 EQ7  C12   H10   single    0.970  0.020  1.090
 EQ7  C12   H11   single    0.970  0.020  1.090
 EQ7  C14   H12   single    0.970  0.020  1.090
 EQ7  C14   H13   single    0.970  0.020  1.090
 EQ7  C14   H14   single    0.970  0.020  1.090
 EQ7  C25   H15   single    0.930  0.020  1.080
 EQ7  N19   H16   single    0.860  0.020  1.020
 EQ7  N17   H9    single    0.860  0.020  1.020

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
 EQ7  O11   C10  C12  118.46  3.000
 EQ7  C12   C10  C09  120.78  3.000
 EQ7  O11   C10  C09  120.75  3.000
 EQ7  H1    C13  C14  107.90  3.000
 EQ7  H1    C13  C12  109.04  3.000
 EQ7  C14   C13  C12  109.37  3.000
 EQ7  H1    C13  C15  108.67  3.000
 EQ7  C14   C13  C15  110.32  3.000
 EQ7  C12   C13  C15  111.45  3.000
 EQ7  H4    C15  H3   107.60  3.000
 EQ7  H4    C15  H2   107.55  3.000
 EQ7  H3    C15  H2   107.70  3.000
 EQ7  H4    C15  C13  111.01  3.000
 EQ7  H3    C15  C13  112.23  3.000
 EQ7  H2    C15  C13  110.55  3.000
 EQ7  N19   C20  C26  120.12  3.000
 EQ7  N19   C20  C21  121.15  3.000
 EQ7  C26   C20  C21  118.71  3.000
 EQ7  H5    C21  C22  119.50  3.000
 EQ7  H5    C21  C20  119.49  3.000
 EQ7  C22   C21  C20  121.00  3.000
 EQ7  H6    C22  C23  120.84  3.000
 EQ7  H6    C22  C21  120.18  3.000
 EQ7  C23   C22  C21  118.98  3.000
 EQ7  CL27  C26  C25  119.38  3.000
 EQ7  CL27  C26  C20  119.51  3.000
 EQ7  C25   C26  C20  121.11  3.000
 EQ7  CL01  C02  C18  119.33  3.000
 EQ7  C18   C02  C03  120.44  3.000
 EQ7  CL01  C02  C03  120.23  3.000
 EQ7  H7    C03  C04  119.80  3.000
 EQ7  H7    C03  C02  120.20  3.000
 EQ7  C04   C03  C02  120.00  3.000
 EQ7  H8    C04  C05  121.34  3.000
 EQ7  H8    C04  C03  119.71  3.000
 EQ7  C05   C04  C03  118.94  3.000
 EQ7  N28   C05  C06  120.97  3.000
 EQ7  C06   C05  C04  122.70  3.000
 EQ7  N28   C05  C04  116.28  3.000
 EQ7  C18   C06  C07  119.77  3.000
 EQ7  C07   C06  C05  122.60  3.000
 EQ7  C18   C06  C05  117.54  3.000
 EQ7  O08   C07  C09  125.05  3.000
 EQ7  C09   C07  C06  116.70  3.000
 EQ7  O08   C07  C06  118.25  3.000
 EQ7  C16   C09  C07  118.49  3.000
 EQ7  C07   C09  C10  122.32  3.000
 EQ7  C16   C09  C10  119.14  3.000
 EQ7  H11   C12  H10  105.10  3.000
 EQ7  H11   C12  C13  109.67  3.000
 EQ7  H10   C12  C13  110.00  3.000
 EQ7  H11   C12  C10  110.29  3.000
 EQ7  H10   C12  C10  106.86  3.000
 EQ7  C13   C12  C10  114.47  3.000
 EQ7  H14   C14  H13  107.58  3.000
 EQ7  H14   C14  H12  107.55  3.000
 EQ7  H13   C14  H12  107.74  3.000
 EQ7  H14   C14  C13  111.23  3.000
 EQ7  H13   C14  C13  111.57  3.000
 EQ7  H12   C14  C13  110.98  3.000
 EQ7  N19   C16  N17  116.90  3.000
 EQ7  N19   C16  C09  122.52  3.000
 EQ7  N17   C16  C09  120.57  3.000
 EQ7  N17   C18  C06  118.94  3.000
 EQ7  C06   C18  C02  120.35  3.000
 EQ7  N17   C18  C02  120.71  3.000
 EQ7  CL24  C23  C25  119.02  3.000
 EQ7  C25   C23  C22  121.40  3.000
 EQ7  CL24  C23  C22  119.58  3.000
 EQ7  H15   C25  C23  120.90  3.000
 EQ7  H15   C25  C26  120.32  3.000
 EQ7  C23   C25  C26  118.78  3.000
 EQ7  H9    N17  C18  117.48  3.000
 EQ7  H9    N17  C16  118.52  3.000
 EQ7  C18   N17  C16  124.00  3.000
 EQ7  H16   N19  C16  113.09  3.000
 EQ7  H16   N19  C20  121.34  3.000
 EQ7  C16   N19  C20  125.56  3.000
 EQ7  O30   N28  O29  125.73  3.000
 EQ7  O29   N28  C05  116.89  3.000
 EQ7  O30   N28  C05  117.23  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
 EQ7  CONST_01  C23   C25  C26  C20     0.00   0.0  0
 EQ7  CONST_02  C23   C22  C21  C20     0.00   0.0  0
 EQ7  CONST_03  C25   C23  C22  C21     0.00   0.0  0
 EQ7  CONST_04  C25   C26  C20  C21     0.00   0.0  0
 EQ7  CONST_05  C26   C25  C23  C22     0.00   0.0  0
 EQ7  CONST_06  C26   C20  C21  C22     0.00   0.0  0
 EQ7  CONST_07  C05   C04  C03  C02     0.00   0.0  0
 EQ7  CONST_08  C05   C06  C18  C02     0.00   0.0  0
 EQ7  CONST_09  C06   C05  C04  C03     0.00   0.0  0
 EQ7  CONST_10  C06   C18  C02  C03     0.00   0.0  0
 EQ7  CONST_11  C18   C02  C03  C04     0.00   0.0  0
 EQ7  CONST_12  C18   C06  C05  C04     0.00   0.0  0
 EQ7  CONST_13  C18   N17  C16  C09     0.00   0.0  0
 EQ7  CONST_14  CL24  C23  C22  C21   180.00   0.0  0
 EQ7  CONST_15  CL27  C26  C20  C21   180.00   0.0  0
 EQ7  CONST_16  N19   C20  C21  C22   180.00   0.0  0
 EQ7  CONST_17  CL24  C23  C25  C26   180.00   0.0  0
 EQ7  CONST_18  N28   C05  C04  C03   180.00   0.0  0
 EQ7  CONST_19  CL01  C02  C03  C04   180.00   0.0  0
 EQ7  CONST_20  CL01  C02  C18  C06   180.00   0.0  0
 EQ7  CONST_21  N28   C05  C06  C07     0.00   0.0  0
 EQ7  CONST_22  N28   C05  C06  C18   180.00   0.0  0
 EQ7  CONST_23  CL27  C26  C25  C23   180.00   0.0  0
 EQ7  CONST_24  N19   C20  C26  C25   180.00   0.0  0
 EQ7  CONST_25  CL01  C02  C18  N17     0.00   0.0  0
 EQ7  CONST_26  N17   C16  N19  C20     0.00   0.0  0
 EQ7  CONST_27  C09   C16  N19  C20   180.00   0.0  0
 EQ7  CONST_30  N19   C16  N17  C18   180.00   0.0  0
 EQ7  CONST_31  H15   C25  C26  C20   180.00   0.0  0
 EQ7  CONST_32  H6    C22  C21  C20   180.00   0.0  0
 EQ7  CONST_33  H5    C21  C20  C26   180.00   0.0  0
 EQ7  CONST_34  H8    C04  C03  C02   180.00   0.0  0
 EQ7  CONST_35  H7    C03  C04  C05   180.00   0.0  0
 EQ7  CONST_36  H9    N17  C16  C09   180.00   0.0  0
 EQ7  Var_01    O11   C10  C09  C07  -169.61  30.0  2
 EQ7  Var_02    C09   C10  C12  C13   160.21  30.0  1
 EQ7  Var_03    C14   C13  C12  C10   168.50  30.0  3
 EQ7  Var_04    H12   C14  C13  C15    57.26  30.0  3
 EQ7  Var_05    H2    C15  C13  C12   -60.96  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
 EQ7  plan-1  C20   0.020
 EQ7  plan-1  C21   0.020
 EQ7  plan-1  C22   0.020
 EQ7  plan-1  C26   0.020
 EQ7  plan-1  C23   0.020
 EQ7  plan-1  C25   0.020
 EQ7  plan-1  N19   0.020
 EQ7  plan-1  CL24  0.020
 EQ7  plan-1  CL27  0.020
 EQ7  plan-1  H5    0.020
 EQ7  plan-1  H6    0.020
 EQ7  plan-1  H15   0.020
 EQ7  plan-2  C10   0.020
 EQ7  plan-2  C20   0.020
 EQ7  plan-2  C02   0.020
 EQ7  plan-2  C03   0.020
 EQ7  plan-2  C04   0.020
 EQ7  plan-2  C05   0.020
 EQ7  plan-2  C06   0.020
 EQ7  plan-2  C07   0.020
 EQ7  plan-2  C09   0.020
 EQ7  plan-2  C16   0.020
 EQ7  plan-2  C18   0.020
 EQ7  plan-2  N17   0.020
 EQ7  plan-2  N19   0.020
 EQ7  plan-2  N28   0.020
 EQ7  plan-2  O08   0.020
 EQ7  plan-2  CL01  0.020
 EQ7  plan-2  H7    0.020
 EQ7  plan-2  H8    0.020
 EQ7  plan-2  H16   0.020
 EQ7  plan-2  H9    0.020
 EQ7  plan-3  C05   0.020
 EQ7  plan-3  N28   0.020
 EQ7  plan-3  O29   0.020
 EQ7  plan-3  O30   0.020
 EQ7  plan-4  C10   0.020
 EQ7  plan-4  C09   0.020
 EQ7  plan-4  C12   0.020
 EQ7  plan-4  O11   0.020

