# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 01:05:35 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(N)=NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2
#
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
 IXA  IXA  N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide  ligand  62  34  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IXA
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
 IXA  C25   C  C     0   0.559    1.6015  -0.2515  -0.4403
 IXA  O26   O  O     0  -0.478    1.4786  -0.8980  -1.4703
 IXA  C27   C  CR6   0  -0.030    2.9217   0.3264  -0.0491
 IXA  C28   C  CR16  0  -0.290    3.2648   0.6264   1.2770
 IXA  C29   C  CR16  0  -0.307    4.5066   1.1233   1.5953
 IXA  C30   C  CR66  0   0.397    5.4489   1.3467   0.5863
 IXA  C31   C  CR66  0  -0.038    5.1212   1.0510  -0.7456
 IXA  C32   C  CR16  0  -0.330    3.8609   0.5307  -1.0428
 IXA  C33   C  CR6   0   0.480    6.1300   1.3011  -1.7479
 IXA  C34   C  CR16  0  -0.591    7.3429   1.7995  -1.3995
 IXA  C35   C  CR6   0   0.519    7.6804   2.0970  -0.0301
 IXA  O36   O  O     0  -0.497    8.7610   2.5418   0.3376
 IXA  N37   N  NR16  0  -0.763    6.6831   1.8440   0.8850
 IXA  O38   O  OH1   0  -0.595    5.7766   1.0096  -2.9954
 IXA  N24   N  NH1   0  -0.658    0.5784   0.0011   0.3971
 IXA  C22   C  C     0   0.555   -1.7837   0.5015   0.4737
 IXA  O23   O  O     0  -0.494   -1.5975   1.4013   1.2815
 IXA  C20   C  CH2   0  -0.513   -0.9583  -1.7217   1.2587
 IXA  C17   C  CR6   0   0.141    0.0994  -2.7790   1.1380
 IXA  C16   C  CR16  0  -0.307    1.2369  -2.7408   1.9391
 IXA  C18   C  CR16  0  -0.293   -0.0111  -3.7879   0.1840
 IXA  C15   C  CR16  0  -0.240    2.2458  -3.6829   1.7874
 IXA  C19   C  CR16  0  -0.241    0.9914  -4.7346   0.0316
 IXA  C14   C  CR16  0  -0.271    2.1263  -4.6824   0.8316
 IXA  C3    C  CH2   0  -0.305   -7.8871   0.4825  -0.4117
 IXA  C4    C  CH2   0  -0.428   -6.5999   1.2585  -0.1735
 IXA  C5    C  CH2   0  -0.462   -5.3597   0.3844  -0.2918
 IXA  N7    N  NH2   0  -0.836  -10.4735  -0.3310  -1.0854
 IXA  C8    C  C     0   0.545  -10.1797   0.9224  -0.6113
 IXA  N10   N  NH2   0  -0.829  -11.2693   1.7656  -0.5453
 IXA  C12   C  CH2   0  -0.248   -4.0813   1.1836  -0.0943
 IXA  N13   N  NH1   0  -0.635   -2.9123   0.3371  -0.2218
 IXA  C24   C  CH1   0  -0.208   -0.7293  -0.5778   0.2469
 IXA  N25   N  N     0  -0.486   -9.0294   1.3457  -0.2444
 IXA  H24   H  HNH1  0   0.402    0.7047   0.6335   1.1717
 IXA  H28   H  HCR6  0   0.264    2.5681   0.4515   2.0864
 IXA  H32   H  HCR6  0   0.271    3.6086   0.2908  -2.0663
 IXA  H29   H  HCR6  0   0.287    4.7613   1.3352   2.6257
 IXA  H37   H  HNR6  0   0.416    6.8990   2.0383   1.8535
 IXA  H34   H  HCR6  0   0.286    8.1044   1.9872  -2.1465
 IXA  H38   H  HOH1  0   0.490    6.4909   1.2083  -3.6139
 IXA  HA    H  HCH1  0   0.288   -0.8073  -0.9791  -0.7644
 IXA  H13   H  HNH1  0   0.403   -2.9422  -0.3845  -0.9248
 IXA  H201  H  HCH2  0   0.264   -1.9487  -2.1464   1.0826
 IXA  H202  H  HCH2  0   0.263   -0.9622  -1.3030   2.2682
 IXA  H16   H  HCR6  0   0.245    1.3345  -1.9701   2.6948
 IXA  H18   H  HCR6  0   0.244   -0.8917  -3.8312  -0.4473
 IXA  H15   H  HCR6  0   0.252    3.1240  -3.6374   2.4186
 IXA  H19   H  HCR6  0   0.252    0.8879  -5.5137  -0.7128
 IXA  H14   H  HCR6  0   0.253    2.9108  -5.4185   0.7120
 IXA  H31C  H  HCH2  0   0.191   -7.8315   0.0371  -1.4188
 IXA  H32C  H  HCH2  0   0.204   -7.9178  -0.3689   0.2851
 IXA  H41C  H  HCH2  0   0.215   -6.5449   2.0810  -0.8936
 IXA  H42C  H  HCH2  0   0.217   -6.6355   1.7168   0.8196
 IXA  H51C  H  HCH2  0   0.229   -5.3983  -0.4209   0.4478
 IXA  H52C  H  HCH2  0   0.225   -5.3418  -0.0961  -1.2762
 IXA  H121  H  HCH2  0   0.235   -4.0361   2.0001  -0.8223
 IXA  H122  H  HCH2  0   0.243   -4.0711   1.6385   0.8961
 IXA  H71N  H  HNH2  0   0.389  -11.2890  -0.4163  -1.6710
 IXA  H72N  H  HNH2  0   0.396   -9.7013  -0.8846  -1.4182
 IXA  H101  H  HNH2  0   0.378  -12.1551   1.3262  -0.3462
 IXA  H102  H  HNH2  0   0.374  -11.1097   2.5709   0.0390

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
 IXA  C25  O26   double    1.222  0.020  1.222
 IXA  C25  C27   single    1.493  0.020  1.493
 IXA  C25  N24   single    1.346  0.020  1.346
 IXA  C27  C28   aromatic  1.402  0.020  1.402
 IXA  C27  C32   aromatic  1.382  0.020  1.382
 IXA  C28  C29   aromatic  1.375  0.020  1.375
 IXA  C29  C30   aromatic  1.399  0.020  1.399
 IXA  C30  C31   aromatic  1.403  0.020  1.403
 IXA  C30  N37   single    1.364  0.020  1.364
 IXA  C31  C32   aromatic  1.395  0.020  1.395
 IXA  C31  C33   single    1.444  0.020  1.444
 IXA  C33  C34   double    1.357  0.020  1.357
 IXA  C33  O38   single    1.329  0.020  1.329
 IXA  C34  C35   single    1.441  0.020  1.441
 IXA  C35  O36   double    1.225  0.020  1.225
 IXA  C35  N37   single    1.377  0.020  1.377
 IXA  N24  C24   single    1.438  0.020  1.438
 IXA  C22  O23   double    1.223  0.020  1.223
 IXA  C22  N13   single    1.336  0.020  1.336
 IXA  C22  C24   single    1.526  0.020  1.526
 IXA  C20  C17   single    1.500  0.020  1.500
 IXA  C20  C24   single    1.544  0.020  1.544
 IXA  C17  C16   aromatic  1.392  0.020  1.392
 IXA  C17  C18   aromatic  1.393  0.020  1.393
 IXA  C16  C15   aromatic  1.389  0.020  1.389
 IXA  C18  C19   aromatic  1.387  0.020  1.387
 IXA  C15  C14   aromatic  1.388  0.020  1.388
 IXA  C19  C14   aromatic  1.390  0.020  1.390
 IXA  C3   C4    single    1.522  0.020  1.522
 IXA  C3   N25   single    1.442  0.020  1.442
 IXA  C4   C5    single    1.522  0.020  1.522
 IXA  C5   C12   single    1.521  0.020  1.521
 IXA  N7   C8    single    1.372  0.020  1.372
 IXA  C8   N10   single    1.379  0.020  1.379
 IXA  C8   N25   double    1.279  0.020  1.279
 IXA  C12  N13   single    1.449  0.020  1.449
 IXA  N24  H24   single    0.860  0.020  1.020
 IXA  C28  H28   single    0.930  0.020  1.080
 IXA  C32  H32   single    0.930  0.020  1.080
 IXA  C29  H29   single    0.930  0.020  1.080
 IXA  N37  H37   single    0.860  0.020  1.020
 IXA  C34  H34   single    0.930  0.020  1.080
 IXA  O38  H38   single    0.850  0.020  0.980
 IXA  C24  HA    single    0.970  0.020  1.090
 IXA  N13  H13   single    0.860  0.020  1.020
 IXA  C20  H201  single    0.970  0.020  1.090
 IXA  C20  H202  single    0.970  0.020  1.090
 IXA  C16  H16   single    0.930  0.020  1.080
 IXA  C18  H18   single    0.930  0.020  1.080
 IXA  C15  H15   single    0.930  0.020  1.080
 IXA  C19  H19   single    0.930  0.020  1.080
 IXA  C14  H14   single    0.930  0.020  1.080
 IXA  C3   H31C  single    0.970  0.020  1.090
 IXA  C3   H32C  single    0.970  0.020  1.090
 IXA  C4   H41C  single    0.970  0.020  1.090
 IXA  C4   H42C  single    0.970  0.020  1.090
 IXA  C5   H51C  single    0.970  0.020  1.090
 IXA  C5   H52C  single    0.970  0.020  1.090
 IXA  C12  H121  single    0.970  0.020  1.090
 IXA  C12  H122  single    0.970  0.020  1.090
 IXA  N7   H71N  single    0.890  0.020  1.040
 IXA  N7   H72N  single    0.890  0.020  1.040
 IXA  N10  H101  single    0.890  0.020  1.040
 IXA  N10  H102  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
 IXA  N24   C25  C27   115.87  3.000
 IXA  N24   C25  O26   123.16  3.000
 IXA  C27   C25  O26   120.96  3.000
 IXA  C32   C27  C28   118.81  3.000
 IXA  C32   C27  C25   118.00  3.000
 IXA  C28   C27  C25   123.15  3.000
 IXA  H28   C28  C29   117.82  3.000
 IXA  H28   C28  C27   121.01  3.000
 IXA  C29   C28  C27   121.15  3.000
 IXA  H29   C29  C30   119.80  3.000
 IXA  H29   C29  C28   120.24  3.000
 IXA  C30   C29  C28   119.95  3.000
 IXA  N37   C30  C31   119.74  3.000
 IXA  N37   C30  C29   120.67  3.000
 IXA  C31   C30  C29   119.59  3.000
 IXA  C33   C31  C32   123.22  3.000
 IXA  C33   C31  C30   117.34  3.000
 IXA  C32   C31  C30   119.45  3.000
 IXA  H32   C32  C31   119.68  3.000
 IXA  H32   C32  C27   119.28  3.000
 IXA  C31   C32  C27   121.04  3.000
 IXA  O38   C33  C34   124.01  3.000
 IXA  O38   C33  C31   115.33  3.000
 IXA  C34   C33  C31   120.66  3.000
 IXA  H34   C34  C35   117.06  3.000
 IXA  H34   C34  C33   121.00  3.000
 IXA  C35   C34  C33   121.94  3.000
 IXA  N37   C35  O36   120.41  3.000
 IXA  N37   C35  C34   115.08  3.000
 IXA  O36   C35  C34   124.51  3.000
 IXA  H37   N37  C35   116.53  3.000
 IXA  H37   N37  C30   118.23  3.000
 IXA  C35   N37  C30   125.24  3.000
 IXA  H38   O38  C33   111.07  3.000
 IXA  H24   N24  C24   116.54  3.000
 IXA  H24   N24  C25   120.04  3.000
 IXA  C24   N24  C25   123.42  3.000
 IXA  C24   C22  N13   114.80  3.000
 IXA  C24   C22  O23   120.88  3.000
 IXA  N13   C22  O23   124.26  3.000
 IXA  H202  C20  H201  107.15  3.000
 IXA  H202  C20  C24   108.78  3.000
 IXA  H201  C20  C24   108.48  3.000
 IXA  H202  C20  C17   110.29  3.000
 IXA  H201  C20  C17   110.63  3.000
 IXA  C24   C20  C17   111.39  3.000
 IXA  C18   C17  C16   118.62  3.000
 IXA  C18   C17  C20   120.63  3.000
 IXA  C16   C17  C20   120.70  3.000
 IXA  H16   C16  C15   119.55  3.000
 IXA  H16   C16  C17   119.64  3.000
 IXA  C15   C16  C17   120.82  3.000
 IXA  H18   C18  C19   119.71  3.000
 IXA  H18   C18  C17   119.48  3.000
 IXA  C19   C18  C17   120.81  3.000
 IXA  H15   C15  C14   120.11  3.000
 IXA  H15   C15  C16   119.82  3.000
 IXA  C14   C15  C16   120.08  3.000
 IXA  H19   C19  C14   120.07  3.000
 IXA  H19   C19  C18   119.84  3.000
 IXA  C14   C19  C18   120.09  3.000
 IXA  H14   C14  C19   120.18  3.000
 IXA  H14   C14  C15   120.22  3.000
 IXA  C19   C14  C15   119.59  3.000
 IXA  H32C  C3   H31C  105.50  3.000
 IXA  H32C  C3   N25   111.57  3.000
 IXA  H31C  C3   N25   112.82  3.000
 IXA  H32C  C3   C4    108.60  3.000
 IXA  H31C  C3   C4    107.84  3.000
 IXA  N25   C3   C4    110.29  3.000
 IXA  H42C  C4   H41C  106.50  3.000
 IXA  H42C  C4   C5    109.73  3.000
 IXA  H41C  C4   C5    109.84  3.000
 IXA  H42C  C4   C3    109.15  3.000
 IXA  H41C  C4   C3    108.83  3.000
 IXA  C5    C4   C3    112.60  3.000
 IXA  H52C  C5   H51C  106.57  3.000
 IXA  H52C  C5   C12   109.48  3.000
 IXA  H51C  C5   C12   109.19  3.000
 IXA  H52C  C5   C4    109.57  3.000
 IXA  H51C  C5   C4    109.97  3.000
 IXA  C12   C5   C4    111.91  3.000
 IXA  H72N  N7   H71N  112.47  3.000
 IXA  H72N  N7   C8    116.89  3.000
 IXA  H71N  N7   C8    116.84  3.000
 IXA  N25   C8   N10   119.62  3.000
 IXA  N25   C8   N7    126.44  3.000
 IXA  N10   C8   N7    113.95  3.000
 IXA  H102  N10  H101  111.89  3.000
 IXA  H102  N10  C8    113.02  3.000
 IXA  H101  N10  C8    115.90  3.000
 IXA  H122  C12  H121  107.01  3.000
 IXA  H122  C12  N13   108.43  3.000
 IXA  H121  C12  N13   110.11  3.000
 IXA  H122  C12  C5    110.20  3.000
 IXA  H121  C12  C5    109.90  3.000
 IXA  N13   C12  C5    111.09  3.000
 IXA  H13   N13  C12   117.11  3.000
 IXA  H13   N13  C22   118.45  3.000
 IXA  C12   N13  C22   124.33  3.000
 IXA  HA    C24  C20   108.92  3.000
 IXA  HA    C24  C22   110.40  3.000
 IXA  C20   C24  C22   108.91  3.000
 IXA  HA    C24  N24   108.06  3.000
 IXA  C20   C24  N24   111.39  3.000
 IXA  C22   C24  N24   109.15  3.000
 IXA  C8    N25  C3    118.75  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
 IXA  CONST_01  C30  C29  C28  C27     0.00   0.0  0
 IXA  CONST_02  C30  C31  C32  C27     0.00   0.0  0
 IXA  CONST_03  C31  C32  C27  C28     0.00   0.0  0
 IXA  CONST_04  C31  C30  C29  C28     0.00   0.0  0
 IXA  CONST_05  C32  C27  C28  C29     0.00   0.0  0
 IXA  CONST_06  C32  C31  C30  C29     0.00   0.0  0
 IXA  CONST_07  C14  C15  C16  C17     0.00   0.0  0
 IXA  CONST_08  C14  C19  C18  C17     0.00   0.0  0
 IXA  CONST_09  C19  C18  C17  C16     0.00   0.0  0
 IXA  CONST_10  C19  C14  C15  C16     0.00   0.0  0
 IXA  CONST_11  C15  C16  C17  C18     0.00   0.0  0
 IXA  CONST_12  C15  C14  C19  C18     0.00   0.0  0
 IXA  CONST_13  C34  C35  N37  C30     0.00   0.0  0
 IXA  CONST_14  C29  C28  C27  C25   180.00   0.0  0
 IXA  CONST_15  C31  C32  C27  C25   180.00   0.0  0
 IXA  CONST_16  C15  C16  C17  C20   180.00   0.0  0
 IXA  CONST_17  C19  C18  C17  C20   180.00   0.0  0
 IXA  CONST_18  O36  C35  N37  C30   180.00   0.0  0
 IXA  CONST_19  H29  C29  C28  C27   180.00   0.0  0
 IXA  CONST_20  H32  C32  C27  C28   180.00   0.0  0
 IXA  CONST_21  H28  C28  C29  C30   180.00   0.0  0
 IXA  CONST_22  H15  C15  C16  C17   180.00   0.0  0
 IXA  CONST_23  H19  C19  C18  C17   180.00   0.0  0
 IXA  CONST_24  H18  C18  C17  C16   180.00   0.0  0
 IXA  CONST_25  H14  C14  C15  C16   180.00   0.0  0
 IXA  CONST_26  H16  C16  C17  C18   180.00   0.0  0
 IXA  CONST_27  H37  N37  C35  C34   180.00   0.0  0
 IXA  CONST_28  C24  N24  C25  C27   180.00   0.0  0
 IXA  CONST_29  H24  N24  C25  C27     0.00   0.0  0
 IXA  CONST_30  C24  N24  C25  O26     0.00   0.0  0
 IXA  CONST_31  C12  N13  C22  O23     0.00   0.0  0
 IXA  CONST_32  C24  C22  N13  C12   180.00   0.0  0
 IXA  CONST_33  N7   C8   N25  C3      0.00   0.0  0
 IXA  CONST_34  N10  C8   N25  C3    180.00   0.0  0
 IXA  CONST_35  H13  N13  C22  O23   180.00   0.0  0
 IXA  Var_01    C28  C27  C25  O26  -155.52  30.0  2
 IXA  Var_02    C24  C20  C17  C16    93.53  30.0  2
 IXA  Var_03    C5   C12  N13  C22  -146.12  30.0  1
 IXA  Var_04    C12  C5   C4   C3    178.21  30.0  3
 IXA  Var_05    N13  C12  C5   C4   -179.51  30.0  3
 IXA  Var_06    N25  C3   C4   C5    178.10  30.0  1

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
 IXA  chir_01  C24  N24  C22  C20  positiv

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
 IXA  plan-1  C20   0.020
 IXA  plan-1  C17   0.020
 IXA  plan-1  C16   0.020
 IXA  plan-1  C18   0.020
 IXA  plan-1  C15   0.020
 IXA  plan-1  C19   0.020
 IXA  plan-1  C14   0.020
 IXA  plan-1  H16   0.020
 IXA  plan-1  H18   0.020
 IXA  plan-1  H15   0.020
 IXA  plan-1  H19   0.020
 IXA  plan-1  H14   0.020
 IXA  plan-2  C25   0.020
 IXA  plan-2  C27   0.020
 IXA  plan-2  C28   0.020
 IXA  plan-2  C29   0.020
 IXA  plan-2  C30   0.020
 IXA  plan-2  C31   0.020
 IXA  plan-2  C32   0.020
 IXA  plan-2  C33   0.020
 IXA  plan-2  C34   0.020
 IXA  plan-2  C35   0.020
 IXA  plan-2  O36   0.020
 IXA  plan-2  N37   0.020
 IXA  plan-2  O38   0.020
 IXA  plan-2  H28   0.020
 IXA  plan-2  H32   0.020
 IXA  plan-2  H29   0.020
 IXA  plan-2  H37   0.020
 IXA  plan-2  H34   0.020
 IXA  plan-3  C25   0.020
 IXA  plan-3  O26   0.020
 IXA  plan-3  C27   0.020
 IXA  plan-3  N24   0.020
 IXA  plan-3  C24   0.020
 IXA  plan-3  H24   0.020
 IXA  plan-4  C22   0.020
 IXA  plan-4  O23   0.020
 IXA  plan-4  C12   0.020
 IXA  plan-4  N13   0.020
 IXA  plan-4  C24   0.020
 IXA  plan-4  H13   0.020
 IXA  plan-5  C3    0.020
 IXA  plan-5  N7    0.020
 IXA  plan-5  C8    0.020
 IXA  plan-5  N10   0.020
 IXA  plan-5  N25   0.020
 IXA  plan-5  H71N  0.020
 IXA  plan-5  H72N  0.020
 IXA  plan-5  H101  0.020
 IXA  plan-5  H102  0.020

