# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 05:14:35 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCNc1c2[nH]c3ccccc3c2nc4ccccc14
#
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
 QUL  QUL  N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane-1,2-diamine  ligand  49  25  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QUL
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
 QUL  N1    N  N     0  -0.471  -2.6282   1.5184   0.3874
 QUL  C2    C  CR16  0  -0.309  -1.3852   3.5105   0.6944
 QUL  C3    C  CR16  0  -0.268  -0.2271   4.2274   0.5998
 QUL  C4    C  CR16  0  -0.258   0.9466   3.6131   0.1125
 QUL  C5    C  CR16  0  -0.323   0.9404   2.2900  -0.2305
 QUL  C6    C  CR6   0   0.339  -0.2532   0.1175  -0.4385
 QUL  N6    N  NH1   0  -0.682   0.8879  -0.5559  -0.8354
 QUL  N7    N  NR15  0  -0.801  -1.8847  -1.7678  -0.6686
 QUL  C8    C  CR16  0  -0.319  -4.0531  -3.0071  -0.6137
 QUL  C9    C  CR16  0  -0.262  -5.4005  -2.8519  -0.3375
 QUL  C1'   C  CH2   0  -0.325   2.0120  -0.7071   0.0858
 QUL  C10   C  CR16  0  -0.275  -5.9329  -1.6252   0.0824
 QUL  C11   C  CR16  0  -0.332  -5.1134  -0.5217   0.2377
 QUL  C1A   C  CR56  0   0.092  -2.6419   0.2613   0.0164
 QUL  C11A  C  CR56  0   0.032  -3.7548  -0.6558  -0.0340
 QUL  C2'   C  CH2   0  -0.299   3.3199  -0.7752  -0.6880
 QUL  C2A   C  CR66  0   0.144  -1.4342   2.1413   0.3280
 QUL  N3'   N  NT    0  -0.416   4.4561  -0.9676   0.1936
 QUL  C4'   C  CH2   0  -0.285   4.6580  -2.3741   0.5116
 QUL  C4X   C  CH2   0  -0.285   5.6586  -0.3248  -0.3164
 QUL  C5'   C  CH3   0  -0.665   5.4612  -2.5906   1.7836
 QUL  C5A   C  CR66  0   0.057  -0.2312   1.5025  -0.1044
 QUL  C5X   C  CH3   0  -0.659   5.6463   1.1813  -0.1071
 QUL  C6A   C  CR56  0   0.255  -1.4966  -0.4780  -0.3895
 QUL  C8A   C  CR56  0   0.344  -3.2341  -1.8918  -0.4593
 QUL  H2    H  HCR6  0   0.254  -2.3015   3.9727   1.0398
 QUL  H3    H  HCR6  0   0.258  -0.2098   5.2729   0.8789
 QUL  H4    H  HCR6  0   0.256   1.8507   4.1967  -0.0008
 QUL  H5    H  HCR6  0   0.262   1.8402   1.8438  -0.6321
 QUL  HN6   H  HNH1  0   0.372   0.6911  -1.4220  -1.3154
 QUL  HN7   H  HNR5  0   0.409  -1.2775  -2.5303  -0.9162
 QUL  H8    H  HCR6  0   0.266  -3.6541  -3.9592  -0.9380
 QUL  H9    H  HCR6  0   0.260  -6.0610  -3.7018  -0.4512
 QUL  H1'   H  HCH2  0   0.253   2.0436   0.1443   0.7641
 QUL  H2'   H  HCH2  0   0.209   3.2610  -1.5596  -1.4611
 QUL  H4'   H  HCH2  0   0.227   3.6775  -2.8349   0.6507
 QUL  H5'   H  HCH3  0   0.227   5.5165  -3.6546   2.0154
 QUL  H1'A  H  HCH2  0   0.246   1.8789  -1.5957   0.7129
 QUL  H2'A  H  HCH2  0   0.237   3.4314   0.1657  -1.2315
 QUL  H4'A  H  HCH2  0   0.195   5.1282  -2.9132  -0.3273
 QUL  H5'A  H  HCH3  0   0.221   6.4853  -2.2253   1.7012
 QUL  H5'B  H  HCH3  0   0.222   4.9901  -2.0839   2.6262
 QUL  H10   H  HCR6  0   0.255  -6.9923  -1.5461   0.2857
 QUL  H11   H  HCR6  0   0.253  -5.5158   0.4291   0.5635
 QUL  H4X   H  HCH2  0   0.228   6.5218  -0.7330   0.2110
 QUL  H5X   H  HCH3  0   0.225   6.5676   1.6262  -0.4844
 QUL  H4XA  H  HCH2  0   0.197   5.8188  -0.5569  -1.3819
 QUL  H5XA  H  HCH3  0   0.217   4.8174   1.6667  -0.6250
 QUL  H5XB  H  HCH3  0   0.222   5.5632   1.4201   0.9536

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
 QUL  N1    C1A   aromatic  1.311  0.020  1.311
 QUL  N1    C2A   aromatic  1.348  0.020  1.348
 QUL  C2    C3    aromatic  1.365  0.020  1.365
 QUL  C2    C2A   aromatic  1.418  0.020  1.418
 QUL  C2    H2    single    0.930  0.020  1.080
 QUL  C3    C4    aromatic  1.412  0.020  1.412
 QUL  C3    H3    single    0.930  0.020  1.080
 QUL  C4    C5    aromatic  1.367  0.020  1.367
 QUL  C4    H4    single    0.930  0.020  1.080
 QUL  C5    C5A   aromatic  1.417  0.020  1.417
 QUL  C5    H5    single    0.930  0.020  1.080
 QUL  C6    N6    single    1.383  0.020  1.383
 QUL  C6    C5A   aromatic  1.425  0.020  1.425
 QUL  C6    C6A   aromatic  1.380  0.020  1.380
 QUL  N6    C1'   single    1.461  0.020  1.461
 QUL  N6    HN6   single    0.890  0.020  1.040
 QUL  N7    C6A   aromatic  1.376  0.020  1.376
 QUL  N7    C8A   aromatic  1.371  0.020  1.371
 QUL  N7    HN7   single    0.860  0.020  1.020
 QUL  C8    C9    aromatic  1.384  0.020  1.384
 QUL  C8    C8A   aromatic  1.392  0.020  1.392
 QUL  C8    H8    single    0.930  0.020  1.080
 QUL  C9    C10   aromatic  1.402  0.020  1.402
 QUL  C9    H9    single    0.930  0.020  1.080
 QUL  C1'   C2'   single    1.521  0.020  1.521
 QUL  C1'   H1'   single    0.970  0.020  1.090
 QUL  C1'   H1'A  single    0.970  0.020  1.090
 QUL  C10   C11   aromatic  1.383  0.020  1.383
 QUL  C10   H10   single    0.930  0.020  1.080
 QUL  C11   C11A  aromatic  1.392  0.020  1.392
 QUL  C11   H11   single    0.930  0.020  1.080
 QUL  C1A   C11A  aromatic  1.443  0.020  1.443
 QUL  C1A   C6A   aromatic  1.422  0.020  1.422
 QUL  C11A  C8A   aromatic  1.407  0.020  1.407
 QUL  C2'   N3'   single    1.451  0.020  1.451
 QUL  C2'   H2'   single    0.970  0.020  1.090
 QUL  C2'   H2'A  single    0.970  0.020  1.090
 QUL  C2A   C5A   aromatic  1.429  0.020  1.429
 QUL  N3'   C4'   single    1.456  0.020  1.456
 QUL  N3'   C4X   single    1.456  0.020  1.456
 QUL  C4'   C5'   single    1.520  0.020  1.520
 QUL  C4'   H4'   single    0.970  0.020  1.090
 QUL  C4'   H4'A  single    0.970  0.020  1.090
 QUL  C4X   C5X   single    1.521  0.020  1.521
 QUL  C4X   H4X   single    0.970  0.020  1.090
 QUL  C4X   H4XA  single    0.970  0.020  1.090
 QUL  C5'   H5'   single    0.970  0.020  1.090
 QUL  C5'   H5'A  single    0.970  0.020  1.090
 QUL  C5'   H5'B  single    0.970  0.020  1.090
 QUL  C5X   H5X   single    0.970  0.020  1.090
 QUL  C5X   H5XA  single    0.970  0.020  1.090
 QUL  C5X   H5XB  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
 QUL  C2A   N1    C1A   116.10  3.000
 QUL  H2    C2    C2A   117.73  3.000
 QUL  H2    C2    C3    121.05  3.000
 QUL  C2A   C2    C3    121.22  3.000
 QUL  H3    C3    C4    119.75  3.000
 QUL  H3    C3    C2    120.19  3.000
 QUL  C4    C3    C2    120.04  3.000
 QUL  H4    C4    C5    119.97  3.000
 QUL  H4    C4    C3    119.74  3.000
 QUL  C5    C4    C3    120.28  3.000
 QUL  H5    C5    C5A   119.44  3.000
 QUL  H5    C5    C4    119.25  3.000
 QUL  C5A   C5    C4    121.28  3.000
 QUL  C6A   C6    C5A   115.16  3.000
 QUL  C6A   C6    N6    122.93  3.000
 QUL  C5A   C6    N6    121.85  3.000
 QUL  HN6   N6    C1'   111.16  3.000
 QUL  HN6   N6    C6    113.16  3.000
 QUL  C1'   N6    C6    120.27  3.000
 QUL  HN7   N7    C8A   124.27  3.000
 QUL  HN7   N7    C6A   126.20  3.000
 QUL  C8A   N7    C6A   109.36  3.000
 QUL  H8    C8    C8A   121.41  3.000
 QUL  H8    C8    C9    121.16  3.000
 QUL  C8A   C8    C9    117.43  3.000
 QUL  H9    C9    C10   119.13  3.000
 QUL  H9    C9    C8    119.02  3.000
 QUL  C10   C9    C8    121.85  3.000
 QUL  H1'A  C1'   H1'   106.33  3.000
 QUL  H1'A  C1'   C2'   111.05  3.000
 QUL  H1'   C1'   C2'   109.08  3.000
 QUL  H1'A  C1'   N6    110.57  3.000
 QUL  H1'   C1'   N6    109.52  3.000
 QUL  C2'   C1'   N6    110.20  3.000
 QUL  H10   C10   C11   120.06  3.000
 QUL  H10   C10   C9    119.49  3.000
 QUL  C11   C10   C9    120.45  3.000
 QUL  H11   C11   C11A  120.41  3.000
 QUL  H11   C11   C10   120.94  3.000
 QUL  C11A  C11   C10   118.65  3.000
 QUL  C6A   C1A   C11A  106.30  3.000
 QUL  C6A   C1A   N1    124.81  3.000
 QUL  C11A  C1A   N1    128.87  3.000
 QUL  C8A   C11A  C1A   106.46  3.000
 QUL  C8A   C11A  C11   120.32  3.000
 QUL  C1A   C11A  C11   133.21  3.000
 QUL  H2'A  C2'   H2'   105.62  3.000
 QUL  H2'A  C2'   N3'   109.67  3.000
 QUL  H2'   C2'   N3'   111.92  3.000
 QUL  H2'A  C2'   C1'   107.60  3.000
 QUL  H2'   C2'   C1'   110.03  3.000
 QUL  N3'   C2'   C1'   111.72  3.000
 QUL  C5A   C2A   C2    118.73  3.000
 QUL  C5A   C2A   N1    123.53  3.000
 QUL  C2    C2A   N1    117.73  3.000
 QUL  C4X   N3'   C4'   112.86  3.000
 QUL  C4X   N3'   C2'   112.05  3.000
 QUL  C4'   N3'   C2'   111.68  3.000
 QUL  H4'A  C4'   H4'   105.87  3.000
 QUL  H4'A  C4'   C5'   109.98  3.000
 QUL  H4'   C4'   C5'   107.92  3.000
 QUL  H4'A  C4'   N3'   111.43  3.000
 QUL  H4'   C4'   N3'   108.11  3.000
 QUL  C5'   C4'   N3'   113.18  3.000
 QUL  H4XA  C4X   H4X   105.88  3.000
 QUL  H4XA  C4X   C5X   110.05  3.000
 QUL  H4X   C4X   C5X   108.09  3.000
 QUL  H4XA  C4X   N3'   111.45  3.000
 QUL  H4X   C4X   N3'   108.60  3.000
 QUL  C5X   C4X   N3'   112.49  3.000
 QUL  H5'B  C5'   H5'A  107.97  3.000
 QUL  H5'B  C5'   H5'   108.12  3.000
 QUL  H5'A  C5'   H5'   107.17  3.000
 QUL  H5'B  C5'   C4'   110.63  3.000
 QUL  H5'A  C5'   C4'   112.67  3.000
 QUL  H5'   C5'   C4'   110.11  3.000
 QUL  C2A   C5A   C6    119.50  3.000
 QUL  C2A   C5A   C5    118.33  3.000
 QUL  C6    C5A   C5    122.14  3.000
 QUL  H5XB  C5X   H5XA  107.84  3.000
 QUL  H5XB  C5X   H5X   108.16  3.000
 QUL  H5XA  C5X   H5X   107.22  3.000
 QUL  H5XB  C5X   C4X   110.58  3.000
 QUL  H5XA  C5X   C4X   112.42  3.000
 QUL  H5X   C5X   C4X   110.47  3.000
 QUL  C1A   C6A   N7    108.55  3.000
 QUL  C1A   C6A   C6    120.77  3.000
 QUL  N7    C6A   C6    130.68  3.000
 QUL  C11A  C8A   C8    121.30  3.000
 QUL  C11A  C8A   N7    109.33  3.000
 QUL  C8    C8A   N7    129.38  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
 QUL  CONST_01  C11   C11A  C1A   N1       0.00   0.0  0
 QUL  CONST_02  C8A   C11A  C1A   N1     180.00   0.0  0
 QUL  CONST_03  C6    C6A   C1A   N1       0.00   0.0  0
 QUL  CONST_04  N7    C6A   C1A   N1     180.00   0.0  0
 QUL  CONST_05  C3    C2    C2A   N1     180.00   0.0  0
 QUL  CONST_06  C5    C5A   C2A   N1     180.00   0.0  0
 QUL  CONST_07  C6    C5A   C2A   N1       0.00   0.0  0
 QUL  CONST_08  C5    C4    C3    C2       0.00   0.0  0
 QUL  CONST_09  C1A   N1    C2A   C2     180.00   0.0  0
 QUL  CONST_10  C5    C5A   C2A   C2       0.00   0.0  0
 QUL  CONST_11  C6    C5A   C2A   C2     180.00   0.0  0
 QUL  CONST_12  C5A   C2A   C2    C3       0.00   0.0  0
 QUL  CONST_13  C5A   C5    C4    C3       0.00   0.0  0
 QUL  CONST_14  C2A   C2    C3    C4       0.00   0.0  0
 QUL  CONST_15  C6    C5A   C5    C4     180.00   0.0  0
 QUL  CONST_16  C2A   C5A   C5    C4       0.00   0.0  0
 QUL  CONST_17  C6A   C6    C5A   C5     180.00   0.0  0
 QUL  CONST_18  C8A   N7    C6A   C6     180.00   0.0  0
 QUL  CONST_19  C11A  C1A   C6A   C6     180.00   0.0  0
 QUL  CONST_20  C5A   C6    C6A   N7     180.00   0.0  0
 QUL  CONST_21  C11A  C1A   C6A   N7       0.00   0.0  0
 QUL  CONST_22  C9    C8    C8A   N7     180.00   0.0  0
 QUL  CONST_23  C11   C11A  C8A   N7     180.00   0.0  0
 QUL  CONST_24  C1A   C11A  C8A   N7       0.00   0.0  0
 QUL  CONST_25  C11   C10   C9    C8       0.00   0.0  0
 QUL  CONST_26  C6A   N7    C8A   C8     180.00   0.0  0
 QUL  CONST_27  C11   C11A  C8A   C8       0.00   0.0  0
 QUL  CONST_28  C1A   C11A  C8A   C8     180.00   0.0  0
 QUL  CONST_29  C11A  C8A   C8    C9       0.00   0.0  0
 QUL  CONST_30  C11A  C11   C10   C9       0.00   0.0  0
 QUL  CONST_31  C8A   C8    C9    C10      0.00   0.0  0
 QUL  CONST_32  C1A   C11A  C11   C10    180.00   0.0  0
 QUL  CONST_33  C8A   C11A  C11   C10      0.00   0.0  0
 QUL  CONST_34  C6A   C1A   C11A  C11    180.00   0.0  0
 QUL  CONST_35  C5A   C2A   N1    C1A      0.00   0.0  0
 QUL  CONST_36  C5A   C6    C6A   C1A      0.00   0.0  0
 QUL  CONST_37  C8A   N7    C6A   C1A      0.00   0.0  0
 QUL  CONST_38  C2A   N1    C1A   C11A   180.00   0.0  0
 QUL  CONST_39  C6A   N7    C8A   C11A     0.00   0.0  0
 QUL  CONST_40  C6A   C1A   N1    C2A      0.00   0.0  0
 QUL  CONST_41  C6A   C6    C5A   C2A      0.00   0.0  0
 QUL  CONST_42  C8A   C11A  C1A   C6A      0.00   0.0  0
 QUL  CONST_43  N6    C6    C5A   C5       0.00   0.0  0
 QUL  CONST_44  C2A   C5A   C6    N6     180.00   0.0  0
 QUL  CONST_45  N7    C6A   C6    N6       0.00   0.0  0
 QUL  CONST_46  C1A   C6A   C6    N6     180.00   0.0  0
 QUL  CONST_47  H2    C2    C2A   N1       0.00   0.0  0
 QUL  CONST_48  H4    C4    C3    C2     180.00   0.0  0
 QUL  CONST_49  H5    C5    C4    C3     180.00   0.0  0
 QUL  CONST_50  H3    C3    C4    C5     180.00   0.0  0
 QUL  CONST_51  HN7   N7    C6A   C6       0.00   0.0  0
 QUL  CONST_52  H8    C8    C8A   N7       0.00   0.0  0
 QUL  CONST_53  H10   C10   C9    C8     180.00   0.0  0
 QUL  CONST_54  H11   C11   C10   C9     180.00   0.0  0
 QUL  CONST_55  H9    C9    C10   C11    180.00   0.0  0
 QUL  Var_01    C2'   C1'   N6    C6    -150.15  30.0  3
 QUL  Var_02    N3'   C2'   C1'   N6    -178.20  30.0  3
 QUL  Var_03    C4'   N3'   C2'   C1'     84.33  30.0  3
 QUL  Var_04    C5'   C4'   N3'   C2'   -158.69  30.0  3
 QUL  Var_05    C5X   C4X   N3'   C2'     76.66  30.0  3
 QUL  Var_06    H5'   C5'   C4'   N3'    175.64  30.0  3
 QUL  Var_07    H5X   C5X   C4X   N3'    179.01  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
 QUL  plan-1  N1    0.020
 QUL  plan-1  C2    0.020
 QUL  plan-1  C3    0.020
 QUL  plan-1  C4    0.020
 QUL  plan-1  C5    0.020
 QUL  plan-1  C6    0.020
 QUL  plan-1  N6    0.020
 QUL  plan-1  N7    0.020
 QUL  plan-1  C8    0.020
 QUL  plan-1  C9    0.020
 QUL  plan-1  C10   0.020
 QUL  plan-1  C11   0.020
 QUL  plan-1  C1A   0.020
 QUL  plan-1  C11A  0.020
 QUL  plan-1  C2A   0.020
 QUL  plan-1  C5A   0.020
 QUL  plan-1  C6A   0.020
 QUL  plan-1  C8A   0.020
 QUL  plan-1  H2    0.020
 QUL  plan-1  H3    0.020
 QUL  plan-1  H4    0.020
 QUL  plan-1  H5    0.020
 QUL  plan-1  HN7   0.020
 QUL  plan-1  H8    0.020
 QUL  plan-1  H9    0.020
 QUL  plan-1  H10   0.020
 QUL  plan-1  H11   0.020
 QUL  plan-2  C6    0.020
 QUL  plan-2  N6    0.020
 QUL  plan-2  C1'   0.020
 QUL  plan-2  HN6   0.020

