# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:34:54 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: 1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Nc2ccccc2N1C3CCN(CC3)Cc4ccc(cc4)c5nc6cc7[nH]cnc7cc6nc5c8ccccc8
#
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
 IQO  IQO  1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one  ligand  71  42  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IQO
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
 IQO  C4    C  CR56  0   0.327   -7.2577  -0.1554   0.4150
 IQO  C6    C  CR16  0  -0.309   -9.1686  -1.4495   1.1712
 IQO  C7    C  CR16  0  -0.280   -9.6818  -0.2793   1.7255
 IQO  C8    C  CR16  0  -0.270   -8.9936   0.9256   1.6232
 IQO  C13   C  CH1   0  -0.093   -5.0771   0.5755  -0.6123
 IQO  C15   C  CH2   0  -0.286   -3.8666   1.8647  -2.3653
 IQO  C17   C  CR6   0   0.075   -0.1923   1.9417  -1.7003
 IQO  C20   C  CR6   0  -0.015    2.2936   0.9530  -0.8610
 IQO  C21   C  CR16  0  -0.253    1.4037   0.1364  -1.5592
 IQO  C22   C  CR16  0  -0.255    0.1816   0.6281  -1.9784
 IQO  C24   C  CR6   0   0.181    3.6873  -0.8016   0.3646
 IQO  C28   C  CR16  0  -0.387    7.0034   1.4438  -0.5487
 IQO  C1    C  CR5   0   0.663   -6.0398  -1.7484  -0.6242
 IQO  N2    N  NR15  0  -0.749   -7.1862  -2.3090  -0.1223
 IQO  C3    C  CR56  0   0.315   -7.9539  -1.3652   0.5193
 IQO  N5    N  NR5   0  -0.605   -6.0934  -0.4132  -0.2870
 IQO  C9    C  CR16  0  -0.323   -7.7683   1.0063   0.9650
 IQO  O10   O  O     0  -0.506   -5.1582  -2.3223  -1.2404
 IQO  C11   C  CH2   0  -0.283   -2.7352   1.3737  -0.3115
 IQO  C12   C  CH2   0  -0.433   -3.7313   0.2791   0.0388
 IQO  C14   C  CH2   0  -0.435   -4.9114   0.7877  -2.1130
 IQO  C18   C  CR16  0  -0.302    0.7073   2.7607  -1.0291
 IQO  C19   C  CR16  0  -0.267    1.9444   2.2781  -0.6245
 IQO  N23   N  N     0  -0.408    4.8501  -1.2791   0.7044
 IQO  C25   C  CR6   0   0.181    3.5874   0.4335  -0.3732
 IQO  N26   N  N     0  -0.409    4.6484   1.1397  -0.6400
 IQO  C27   C  CR66  0   0.228    5.8630   0.6787  -0.2599
 IQO  C29   C  CR56  0   0.370    8.2100   0.9103  -0.1716
 IQO  C30   C  CR56  0   0.157    8.3362  -0.3522   0.4785
 IQO  C31   C  CR16  0  -0.411    7.2195  -1.1017   0.7684
 IQO  C32   C  CR66  0   0.234    5.9698  -0.5817   0.4000
 IQO  C33   C  CR15  0   0.125   10.3016   0.4155   0.2599
 IQO  N34   N  NR15  0  -0.672    9.4969   1.3582  -0.2883
 IQO  N35   N  N     0  -0.463    9.6648  -0.6167   0.7274
 IQO  C36   C  CR6   0   0.009    2.5008  -1.5758   0.7927
 IQO  C37   C  CR16  0  -0.284    2.5005  -2.9627   0.6520
 IQO  C38   C  CR16  0  -0.243    1.4082  -3.7120   1.0634
 IQO  C39   C  CR16  0  -0.261    0.3092  -3.0853   1.6364
 IQO  C40   C  CR16  0  -0.235    0.3108  -1.7058   1.7985
 IQO  C41   C  CR16  0  -0.268    1.3968  -0.9548   1.3766
 IQO  N42   N  NT    0  -0.416   -2.6004   1.5153  -1.7500
 IQO  H6    H  HCR6  0   0.268   -9.7004  -2.3883   1.2507
 IQO  H7    H  HCR6  0   0.255  -10.6306  -0.3119   2.2443
 IQO  H8    H  HCR6  0   0.256   -9.4140   1.8208   2.0615
 IQO  H13   H  HCH1  0   0.257   -5.4434   1.5153  -0.1902
 IQO  H15   H  HCH2  0   0.243   -3.7138   1.9768  -3.4409
 IQO  H15A  H  HCH2  0   0.192   -4.2446   2.8358  -1.9975
 IQO  H21   H  HCR6  0   0.253    1.6653  -0.8915  -1.7758
 IQO  H22   H  HCR6  0   0.245   -0.5050  -0.0206  -2.5071
 IQO  HN2   H  HNR5  0   0.417   -7.4104  -3.2853  -0.2278
 IQO  H9    H  HCR6  0   0.273   -7.2456   1.9508   0.8928
 IQO  H11   H  HCH2  0   0.194   -3.0467   2.3248   0.1578
 IQO  H11A  H  HCH2  0   0.248   -1.7638   1.1166   0.1153
 IQO  H12   H  HCH2  0   0.242   -3.8442   0.2229   1.1235
 IQO  H12A  H  HCH2  0   0.236   -3.3457  -0.6818  -0.3067
 IQO  H14   H  HCH2  0   0.237   -4.5984  -0.1404  -2.5941
 IQO  H14A  H  HCH2  0   0.243   -5.8623   1.0900  -2.5572
 IQO  H18   H  HCR6  0   0.251    0.4349   3.7840  -0.7999
 IQO  H19   H  HCR6  0   0.251    2.6250   2.9249  -0.0854
 IQO  H31   H  HCR6  0   0.267    7.2836  -2.0585   1.2703
 IQO  H33   H  HCR5  0   0.296   11.3733   0.5470   0.2849
 IQO  HN34  H  HNR5  0   0.428    9.8010   2.2285  -0.6948
 IQO  H37   H  HCR6  0   0.253    3.3549  -3.4539   0.2045
 IQO  H38   H  HCR6  0   0.258    1.4152  -4.7866   0.9348
 IQO  H39   H  HCR6  0   0.259   -0.5439  -3.6686   1.9580
 IQO  H40   H  HCR6  0   0.255   -0.5373  -1.2110   2.2535
 IQO  H41   H  HCR6  0   0.257    1.3827   0.1185   1.5137
 IQO  C16   C  CH2   0  -0.321   -1.5500   2.4448  -2.1131
 IQO  H28   H  HCR6  0   0.278    6.9091   2.3980  -1.0502
 IQO  H16   H  HCH2  0   0.213   -1.7136   3.4499  -1.6887
 IQO  H16A  H  HCH2  0   0.253   -1.5722   2.5658  -3.2010

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
 IQO  C4   C3    aromatic  1.400  0.020  1.400
 IQO  C4   N5    single    1.384  0.020  1.384
 IQO  C4   C9    aromatic  1.383  0.020  1.383
 IQO  C6   C7    aromatic  1.393  0.020  1.393
 IQO  C6   C3    aromatic  1.381  0.020  1.381
 IQO  C7   C8    aromatic  1.391  0.020  1.391
 IQO  C8   C9    aromatic  1.393  0.020  1.393
 IQO  C13  N5    single    1.455  0.020  1.455
 IQO  C13  C12   single    1.524  0.020  1.524
 IQO  C13  C14   single    1.525  0.020  1.525
 IQO  C15  C14   single    1.522  0.020  1.522
 IQO  C15  N42   single    1.450  0.020  1.450
 IQO  C17  C22   aromatic  1.394  0.020  1.394
 IQO  C17  C16   single    1.506  0.020  1.506
 IQO  C17  C18   aromatic  1.389  0.020  1.389
 IQO  C20  C21   aromatic  1.395  0.020  1.395
 IQO  C20  C19   aromatic  1.391  0.020  1.391
 IQO  C20  C25   single    1.477  0.020  1.477
 IQO  C21  C22   aromatic  1.382  0.020  1.382
 IQO  C24  N23   aromatic  1.302  0.020  1.302
 IQO  C24  C25   aromatic  1.442  0.020  1.442
 IQO  C24  C36   single    1.480  0.020  1.480
 IQO  C28  C27   aromatic  1.403  0.020  1.403
 IQO  C28  C29   aromatic  1.372  0.020  1.372
 IQO  C1   N2    single    1.371  0.020  1.371
 IQO  C1   N5    single    1.378  0.020  1.378
 IQO  C1   O10   double    1.219  0.020  1.219
 IQO  N2   C3    single    1.375  0.020  1.375
 IQO  C11  C12   single    1.521  0.020  1.521
 IQO  C11  N42   single    1.452  0.020  1.452
 IQO  C16  N42   single    1.449  0.020  1.449
 IQO  C18  C19   aromatic  1.388  0.020  1.388
 IQO  N23  C32   aromatic  1.354  0.020  1.354
 IQO  C25  N26   aromatic  1.302  0.020  1.302
 IQO  N26  C27   aromatic  1.354  0.020  1.354
 IQO  C27  C32   aromatic  1.427  0.020  1.427
 IQO  C29  C30   aromatic  1.426  0.020  1.426
 IQO  C29  N34   aromatic  1.368  0.020  1.368
 IQO  C30  C31   aromatic  1.376  0.020  1.376
 IQO  C30  N35   aromatic  1.377  0.020  1.377
 IQO  C31  C32   aromatic  1.403  0.020  1.403
 IQO  C33  N34   aromatic  1.355  0.020  1.355
 IQO  C33  N35   aromatic  1.300  0.020  1.300
 IQO  C36  C37   aromatic  1.394  0.020  1.394
 IQO  C36  C41   aromatic  1.395  0.020  1.395
 IQO  C37  C38   aromatic  1.387  0.020  1.387
 IQO  C38  C39   aromatic  1.389  0.020  1.389
 IQO  C39  C40   aromatic  1.389  0.020  1.389
 IQO  C40  C41   aromatic  1.386  0.020  1.386
 IQO  C6   H6    single    0.930  0.020  1.080
 IQO  C7   H7    single    0.930  0.020  1.080
 IQO  C8   H8    single    0.930  0.020  1.080
 IQO  C13  H13   single    0.970  0.020  1.090
 IQO  C15  H15   single    0.970  0.020  1.090
 IQO  C15  H15A  single    0.970  0.020  1.090
 IQO  C21  H21   single    0.930  0.020  1.080
 IQO  C22  H22   single    0.930  0.020  1.080
 IQO  C28  H28   single    0.930  0.020  1.080
 IQO  N2   HN2   single    0.860  0.020  1.020
 IQO  C9   H9    single    0.930  0.020  1.080
 IQO  C11  H11   single    0.970  0.020  1.090
 IQO  C11  H11A  single    0.970  0.020  1.090
 IQO  C12  H12   single    0.970  0.020  1.090
 IQO  C12  H12A  single    0.970  0.020  1.090
 IQO  C14  H14   single    0.970  0.020  1.090
 IQO  C14  H14A  single    0.970  0.020  1.090
 IQO  C16  H16   single    0.970  0.020  1.090
 IQO  C16  H16A  single    0.970  0.020  1.090
 IQO  C18  H18   single    0.930  0.020  1.080
 IQO  C19  H19   single    0.930  0.020  1.080
 IQO  C31  H31   single    0.930  0.020  1.080
 IQO  C33  H33   single    0.930  0.020  1.080
 IQO  N34  HN34  single    0.860  0.020  1.020
 IQO  C37  H37   single    0.930  0.020  1.080
 IQO  C38  H38   single    0.930  0.020  1.080
 IQO  C39  H39   single    0.930  0.020  1.080
 IQO  C40  H40   single    0.930  0.020  1.080
 IQO  C41  H41   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
 IQO  C9    C4   N5   131.98  3.000
 IQO  C9    C4   C3   120.85  3.000
 IQO  N5    C4   C3   107.17  3.000
 IQO  H6    C6   C3   121.33  3.000
 IQO  H6    C6   C7   121.24  3.000
 IQO  C3    C6   C7   117.43  3.000
 IQO  H7    C7   C8   119.68  3.000
 IQO  H7    C7   C6   119.25  3.000
 IQO  C8    C7   C6   121.07  3.000
 IQO  H8    C8   C9   119.03  3.000
 IQO  H8    C8   C7   119.64  3.000
 IQO  C9    C8   C7   121.33  3.000
 IQO  H13   C13  C14  107.26  3.000
 IQO  H13   C13  C12  107.34  3.000
 IQO  C14   C13  C12  110.58  3.000
 IQO  H13   C13  N5   105.30  3.000
 IQO  C14   C13  N5   112.99  3.000
 IQO  C12   C13  N5   112.90  3.000
 IQO  H15A  C15  H15  106.59  3.000
 IQO  H15A  C15  N42  111.67  3.000
 IQO  H15   C15  N42  108.69  3.000
 IQO  H15A  C15  C14  109.38  3.000
 IQO  H15   C15  C14  109.38  3.000
 IQO  N42   C15  C14  111.01  3.000
 IQO  C18   C17  C16  121.29  3.000
 IQO  C18   C17  C22  118.56  3.000
 IQO  C16   C17  C22  120.14  3.000
 IQO  C25   C20  C19  119.93  3.000
 IQO  C25   C20  C21  121.21  3.000
 IQO  C19   C20  C21  118.86  3.000
 IQO  H21   C21  C22  119.39  3.000
 IQO  H21   C21  C20  120.12  3.000
 IQO  C22   C21  C20  120.50  3.000
 IQO  H22   C22  C21  119.72  3.000
 IQO  H22   C22  C17  119.47  3.000
 IQO  C21   C22  C17  120.79  3.000
 IQO  C36   C24  C25  122.72  3.000
 IQO  C36   C24  N23  116.65  3.000
 IQO  C25   C24  N23  120.62  3.000
 IQO  H28   C28  C29  123.15  3.000
 IQO  H28   C28  C27  120.35  3.000
 IQO  C29   C28  C27  116.49  3.000
 IQO  O10   C1   N5   127.43  3.000
 IQO  O10   C1   N2   126.67  3.000
 IQO  N5    C1   N2   105.90  3.000
 IQO  HN2   N2   C3   126.14  3.000
 IQO  HN2   N2   C1   122.96  3.000
 IQO  C3    N2   C1   110.91  3.000
 IQO  N2    C3   C6   132.00  3.000
 IQO  N2    C3   C4   106.30  3.000
 IQO  C6    C3   C4   121.69  3.000
 IQO  C1    N5   C13  125.21  3.000
 IQO  C1    N5   C4   109.71  3.000
 IQO  C13   N5   C4   125.07  3.000
 IQO  H9    C9   C8   120.46  3.000
 IQO  H9    C9   C4   121.90  3.000
 IQO  C8    C9   C4   117.64  3.000
 IQO  H11A  C11  H11  106.71  3.000
 IQO  H11A  C11  N42  109.13  3.000
 IQO  H11   C11  N42  111.28  3.000
 IQO  H11A  C11  C12  108.86  3.000
 IQO  H11   C11  C12  109.69  3.000
 IQO  N42   C11  C12  111.05  3.000
 IQO  H12A  C12  H12  107.79  3.000
 IQO  H12A  C12  C11  109.23  3.000
 IQO  H12   C12  C11  109.48  3.000
 IQO  H12A  C12  C13  110.36  3.000
 IQO  H12   C12  C13  110.06  3.000
 IQO  C11   C12  C13  109.88  3.000
 IQO  H14A  C14  H14  107.81  3.000
 IQO  H14A  C14  C15  109.54  3.000
 IQO  H14   C14  C15  109.38  3.000
 IQO  H14A  C14  C13  110.14  3.000
 IQO  H14   C14  C13  110.29  3.000
 IQO  C15   C14  C13  109.65  3.000
 IQO  H18   C18  C19  119.39  3.000
 IQO  H18   C18  C17  119.74  3.000
 IQO  C19   C18  C17  120.86  3.000
 IQO  H19   C19  C18  119.85  3.000
 IQO  H19   C19  C20  119.74  3.000
 IQO  C18   C19  C20  120.36  3.000
 IQO  C32   N23  C24  119.40  3.000
 IQO  N26   C25  C24  120.86  3.000
 IQO  N26   C25  C20  117.08  3.000
 IQO  C24   C25  C20  122.06  3.000
 IQO  C27   N26  C25  119.26  3.000
 IQO  C32   C27  N26  119.87  3.000
 IQO  C32   C27  C28  121.06  3.000
 IQO  N26   C27  C28  119.06  3.000
 IQO  N34   C29  C30  104.22  3.000
 IQO  N34   C29  C28  132.58  3.000
 IQO  C30   C29  C28  123.20  3.000
 IQO  N35   C30  C31  129.81  3.000
 IQO  N35   C30  C29  109.75  3.000
 IQO  C31   C30  C29  120.44  3.000
 IQO  H31   C31  C32  120.15  3.000
 IQO  H31   C31  C30  122.09  3.000
 IQO  C32   C31  C30  117.76  3.000
 IQO  C31   C32  C27  121.04  3.000
 IQO  C31   C32  N23  119.13  3.000
 IQO  C27   C32  N23  119.81  3.000
 IQO  H33   C33  N35  125.07  3.000
 IQO  H33   C33  N34  120.92  3.000
 IQO  N35   C33  N34  114.01  3.000
 IQO  HN34  N34  C33  125.79  3.000
 IQO  HN34  N34  C29  126.97  3.000
 IQO  C33   N34  C29  107.24  3.000
 IQO  C33   N35  C30  104.78  3.000
 IQO  C41   C36  C37  119.02  3.000
 IQO  C41   C36  C24  121.51  3.000
 IQO  C37   C36  C24  119.44  3.000
 IQO  H37   C37  C38  119.94  3.000
 IQO  H37   C37  C36  119.54  3.000
 IQO  C38   C37  C36  120.51  3.000
 IQO  H38   C38  C39  120.15  3.000
 IQO  H38   C38  C37  119.74  3.000
 IQO  C39   C38  C37  120.11  3.000
 IQO  H39   C39  C40  120.10  3.000
 IQO  H39   C39  C38  120.20  3.000
 IQO  C40   C39  C38  119.70  3.000
 IQO  H40   C40  C41  119.62  3.000
 IQO  H40   C40  C39  120.15  3.000
 IQO  C41   C40  C39  120.23  3.000
 IQO  H41   C41  C40  119.25  3.000
 IQO  H41   C41  C36  120.33  3.000
 IQO  C40   C41  C36  120.42  3.000
 IQO  C16   N42  C11  112.22  3.000
 IQO  C16   N42  C15  111.84  3.000
 IQO  C11   N42  C15  111.27  3.000
 IQO  H16A  C16  H16  106.17  3.000
 IQO  H16A  C16  N42  107.77  3.000
 IQO  H16   C16  N42  112.37  3.000
 IQO  H16A  C16  C17  109.13  3.000
 IQO  H16   C16  C17  109.43  3.000
 IQO  N42   C16  C17  111.76  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
 IQO  CONST_01  C7    C6   C3   C4      0.00   0.0  0
 IQO  CONST_02  C7    C8   C9   C4      0.00   0.0  0
 IQO  CONST_03  C9    C8   C7   C6      0.00   0.0  0
 IQO  CONST_04  C9    C4   C3   C6      0.00   0.0  0
 IQO  CONST_05  C3    C6   C7   C8      0.00   0.0  0
 IQO  CONST_06  C3    C4   C9   C8      0.00   0.0  0
 IQO  CONST_07  C20   C21  C22  C17     0.00   0.0  0
 IQO  CONST_08  C20   C19  C18  C17     0.00   0.0  0
 IQO  CONST_09  N23   C24  C25  C20   180.00   0.0  0
 IQO  CONST_10  C36   C24  C25  C20     0.00   0.0  0
 IQO  CONST_11  C27   N26  C25  C20   180.00   0.0  0
 IQO  CONST_12  C18   C19  C20  C21     0.00   0.0  0
 IQO  CONST_15  C18   C17  C22  C21     0.00   0.0  0
 IQO  CONST_16  C19   C18  C17  C22     0.00   0.0  0
 IQO  CONST_17  C19   C20  C21  C22     0.00   0.0  0
 IQO  CONST_18  C25   C20  C21  C22   180.00   0.0  0
 IQO  CONST_19  C27   C32  N23  C24     0.00   0.0  0
 IQO  CONST_20  C31   C32  N23  C24   180.00   0.0  0
 IQO  CONST_22  C27   N26  C25  C24     0.00   0.0  0
 IQO  CONST_23  C38   C37  C36  C24   180.00   0.0  0
 IQO  CONST_24  C40   C41  C36  C24   180.00   0.0  0
 IQO  CONST_25  C25   N26  C27  C28   180.00   0.0  0
 IQO  CONST_26  N23   C32  C27  C28   180.00   0.0  0
 IQO  CONST_27  C31   C32  C27  C28     0.00   0.0  0
 IQO  CONST_28  C31   C30  C29  C28     0.00   0.0  0
 IQO  CONST_29  N35   C30  C29  C28   180.00   0.0  0
 IQO  CONST_30  C33   N34  C29  C28   180.00   0.0  0
 IQO  CONST_31  C25   C20  C19  C18   180.00   0.0  0
 IQO  CONST_33  N26   C25  C24  N23     0.00   0.0  0
 IQO  CONST_36  N26   C27  C32  N23     0.00   0.0  0
 IQO  CONST_37  C30   C31  C32  N23   180.00   0.0  0
 IQO  CONST_38  C32   N23  C24  C25     0.00   0.0  0
 IQO  CONST_41  C32   C27  N26  C25     0.00   0.0  0
 IQO  CONST_42  C36   C24  C25  N26   180.00   0.0  0
 IQO  CONST_43  C29   C28  C27  N26   180.00   0.0  0
 IQO  CONST_44  C31   C32  C27  N26   180.00   0.0  0
 IQO  CONST_45  C30   C29  C28  C27     0.00   0.0  0
 IQO  CONST_46  N34   C29  C28  C27   180.00   0.0  0
 IQO  CONST_47  C30   C31  C32  C27     0.00   0.0  0
 IQO  CONST_48  C32   C27  C28  C29     0.00   0.0  0
 IQO  CONST_49  C32   C31  C30  C29     0.00   0.0  0
 IQO  CONST_50  C33   N35  C30  C29     0.00   0.0  0
 IQO  CONST_51  N35   C33  N34  C29     0.00   0.0  0
 IQO  CONST_52  C33   N34  C29  C30     0.00   0.0  0
 IQO  CONST_53  N34   C33  N35  C30     0.00   0.0  0
 IQO  CONST_54  N34   C29  C30  C31   180.00   0.0  0
 IQO  CONST_55  C33   N35  C30  C31   180.00   0.0  0
 IQO  CONST_56  C36   C24  N23  C32   180.00   0.0  0
 IQO  CONST_57  N35   C30  C31  C32   180.00   0.0  0
 IQO  CONST_58  N35   C30  C29  N34     0.00   0.0  0
 IQO  CONST_59  C39   C38  C37  C36     0.00   0.0  0
 IQO  CONST_60  C39   C40  C41  C36     0.00   0.0  0
 IQO  CONST_61  C40   C41  C36  C37     0.00   0.0  0
 IQO  CONST_62  C40   C39  C38  C37     0.00   0.0  0
 IQO  CONST_63  C41   C36  C37  C38     0.00   0.0  0
 IQO  CONST_64  C41   C40  C39  C38     0.00   0.0  0
 IQO  CONST_65  C1    N2   C3   C4      0.00   0.0  0
 IQO  CONST_66  N2    C1   N5   C4      0.00   0.0  0
 IQO  CONST_67  C3    C4   N5   C13   180.00   0.0  0
 IQO  CONST_68  N2    C1   N5   C13   180.00   0.0  0
 IQO  CONST_69  C3    C4   N5   C1      0.00   0.0  0
 IQO  CONST_70  N5    C4   C3   N2      0.00   0.0  0
 IQO  CONST_71  N5    C1   N2   C3      0.00   0.0  0
 IQO  CONST_72  C16   C17  C22  C21   180.00   0.0  0
 IQO  CONST_73  C19   C18  C17  C16   180.00   0.0  0
 IQO  CONST_74  O10   C1   N5   C4    180.00   0.0  0
 IQO  CONST_75  O10   C1   N5   C13     0.00   0.0  0
 IQO  CONST_76  O10   C1   N2   C3    180.00   0.0  0
 IQO  CONST_77  H6    C6   C3   C4    180.00   0.0  0
 IQO  CONST_78  H8    C8   C9   C4    180.00   0.0  0
 IQO  CONST_79  H9    C9   C8   C7    180.00   0.0  0
 IQO  CONST_80  H21   C21  C22  C17   180.00   0.0  0
 IQO  CONST_81  H19   C19  C18  C17   180.00   0.0  0
 IQO  CONST_82  H22   C22  C21  C20   180.00   0.0  0
 IQO  CONST_83  H18   C18  C19  C20   180.00   0.0  0
 IQO  CONST_84  H37   C37  C36  C24     0.00   0.0  0
 IQO  CONST_85  H41   C41  C36  C24     0.00   0.0  0
 IQO  CONST_86  HN34  N34  C29  C28     0.00   0.0  0
 IQO  CONST_87  H7    C7   C6   C3    180.00   0.0  0
 IQO  CONST_88  H31   C31  C32  N23     0.00   0.0  0
 IQO  CONST_89  H28   C28  C27  N26     0.00   0.0  0
 IQO  CONST_90  H33   C33  N34  C29   180.00   0.0  0
 IQO  CONST_91  H38   C38  C37  C36   180.00   0.0  0
 IQO  CONST_92  H40   C40  C41  C36   180.00   0.0  0
 IQO  CONST_93  H39   C39  C38  C37   180.00   0.0  0
 IQO  CONST_94  HN2   N2   C3   C4    180.00   0.0  0
 IQO  Var_01    N42   C11  C12  C13   -56.66  30.0  1
 IQO  Var_02    N42   C15  C14  C13    57.16  30.0  1
 IQO  Var_03    C12   C11  N42  C15    60.30  30.0  1
 IQO  Var_04    C14   C15  N42  C11   -60.59  30.0  1
 IQO  Var_05    C17   C16  N42  C15  -168.94  30.0  1
 IQO  Var_06    N42   C16  C17  C22    47.15  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
 IQO  chir_01  C13  N5  C12  C14  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
 IQO  plan-1  C17   0.020
 IQO  plan-1  C20   0.020
 IQO  plan-1  C21   0.020
 IQO  plan-1  C22   0.020
 IQO  plan-1  C18   0.020
 IQO  plan-1  C19   0.020
 IQO  plan-1  C25   0.020
 IQO  plan-1  H21   0.020
 IQO  plan-1  H22   0.020
 IQO  plan-1  H18   0.020
 IQO  plan-1  H19   0.020
 IQO  plan-1  C16   0.020
 IQO  plan-2  C24   0.020
 IQO  plan-2  C36   0.020
 IQO  plan-2  C37   0.020
 IQO  plan-2  C38   0.020
 IQO  plan-2  C39   0.020
 IQO  plan-2  C40   0.020
 IQO  plan-2  C41   0.020
 IQO  plan-2  H37   0.020
 IQO  plan-2  H38   0.020
 IQO  plan-2  H39   0.020
 IQO  plan-2  H40   0.020
 IQO  plan-2  H41   0.020
 IQO  plan-3  C4    0.020
 IQO  plan-3  C6    0.020
 IQO  plan-3  C7    0.020
 IQO  plan-3  C8    0.020
 IQO  plan-3  C13   0.020
 IQO  plan-3  C1    0.020
 IQO  plan-3  N2    0.020
 IQO  plan-3  C3    0.020
 IQO  plan-3  N5    0.020
 IQO  plan-3  C9    0.020
 IQO  plan-3  O10   0.020
 IQO  plan-3  H6    0.020
 IQO  plan-3  H7    0.020
 IQO  plan-3  H8    0.020
 IQO  plan-3  HN2   0.020
 IQO  plan-3  H9    0.020
 IQO  plan-4  C20   0.020
 IQO  plan-4  C24   0.020
 IQO  plan-4  C28   0.020
 IQO  plan-4  N23   0.020
 IQO  plan-4  C25   0.020
 IQO  plan-4  N26   0.020
 IQO  plan-4  C27   0.020
 IQO  plan-4  C29   0.020
 IQO  plan-4  C30   0.020
 IQO  plan-4  C31   0.020
 IQO  plan-4  C32   0.020
 IQO  plan-4  C33   0.020
 IQO  plan-4  N34   0.020
 IQO  plan-4  N35   0.020
 IQO  plan-4  C36   0.020
 IQO  plan-4  H31   0.020
 IQO  plan-4  H33   0.020
 IQO  plan-4  HN34  0.020
 IQO  plan-4  H28   0.020

