# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 09:03:57 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2n3cnnn3)c4cc(ccn4)c5ccc(NC(=O)OC)cc5N1
#
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
 QLJ  QLJ  'ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate'  ligand  79  46  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QLJ
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
 QLJ  C18  C   CH1   0  -0.220   -4.4605  -2.3678   0.3196
 QLJ  C17  C   CR16  0  -0.391   -1.2757  -0.0825   0.5548
 QLJ  C16  C   CR6   0   0.084   -1.9682   0.5870   1.5629
 QLJ  C15  C   CR16  0  -0.353   -1.3311   0.7190   2.7914
 QLJ  C19  C   C     0   0.747   -7.9667   3.2187   0.3541
 QLJ  C23  C   CH2   0  -0.458    0.1254  -3.0237  -0.1326
 QLJ  C24  C   CH2   0  -0.454   -1.3765  -3.2174  -0.4075
 QLJ  C11  C   CH1   0  -0.134    0.6033  -1.5636  -0.2104
 QLJ  C34  C   CR16  0  -0.225    9.1934   0.5350   0.7086
 QLJ  C33  C   CR16  0  -0.262    8.7098   1.3055  -0.3337
 QLJ  C2   C   CR6   0   0.369   -4.3336   0.0209   1.0582
 QLJ  C3   C   CR6   0  -0.013   -3.3660   1.0120   1.3304
 QLJ  C4   C   CR16  0  -0.283   -3.7618   2.3380   1.3621
 QLJ  C5   C   CR16  0  -0.345   -5.0645   2.7333   1.0892
 QLJ  C6   C   CR6   0   0.391   -6.0107   1.7541   0.7847
 QLJ  C7   C   CR16  0  -0.436   -5.6402   0.4086   0.7820
 QLJ  N8   N   NH1   0  -0.698   -3.9742  -1.3062   1.1520
 QLJ  N9   N   NH1   0  -0.774   -7.3510   2.0161   0.4981
 QLJ  C10  C   CR6   0   0.287   -0.0591  -0.6869   0.8339
 QLJ  N12  N   NH1   0  -0.664    2.0412  -1.5376  -0.0890
 QLJ  N13  N   N     0  -0.418    0.5259  -0.5841   2.0223
 QLJ  C14  C   CR16  0  -0.077   -0.0846   0.1313   2.9579
 QLJ  O20  O   O     0  -0.490   -7.4480   4.3073   0.4477
 QLJ  O21  O   O2    0  -0.478   -9.2581   3.0251   0.0884
 QLJ  C25  C   CH2   0  -0.490   -2.1821  -3.5797   0.8392
 QLJ  C26  C   CH2   0  -0.454   -3.7039  -3.6699   0.6750
 QLJ  C28  C   C1    0  -0.396    4.2047  -0.5538  -0.0558
 QLJ  O29  O   O     0  -0.490    2.2565   0.5862  -0.8157
 QLJ  C30  C   C1    0  -0.230    5.0303   0.4704  -0.2691
 QLJ  C31  C   CR6   0   0.136    6.4597   0.4649   0.0442
 QLJ  C32  C   CR6   0   0.306    7.3630   1.2697  -0.6549
 QLJ  C35  C   CR6   0  -0.015    8.3089  -0.2773   1.4021
 QLJ  C36  C   CR16  0  -0.278    6.9635  -0.3165   1.0838
 QLJ  N37  N   NR5   0  -0.408    6.9118   2.0673  -1.7333
 QLJ  C38  C   CR15  0   0.151    7.0274   3.3858  -1.9241
 QLJ  N39  N   N     0  -0.325    6.5028   3.6739  -3.0838
 QLJ  N40  N   N     0  -0.118    6.0719   2.5157  -3.5906
 QLJ  N41  N   N     0  -0.076    6.3101   1.5480  -2.8020
 QLJ  C42  C   C     0   0.601   -4.3872  -2.0356  -1.1711
 QLJ  O43  O   O     0  -0.439   -3.8653  -1.0574  -1.6429
 QLJ  O44  O   O2    0  -0.452   -5.0016  -2.9618  -1.8871
 QLJ  C45  C   CH3   0  -0.688   -5.7260  -4.0175  -3.8956
 QLJ  C46  C   CH2   0  -0.182   -4.9956  -2.8300  -3.3193
 QLJ  H57  H   HCH1  0   0.287   -5.5185  -2.5636   0.5285
 QLJ  H56  H   HCR6  0   0.279   -1.7104  -0.1662  -0.4324
 QLJ  H55  H   HCR6  0   0.266   -1.8072   1.2322   3.6163
 QLJ  H58  H   HCH3  0   0.238  -10.0514   4.8315   0.7751
 QLJ  H59  H   HCH3  0   0.238   -9.7280   4.7616  -0.9718
 QLJ  H60  H   HCH3  0   0.252  -11.0669   3.8280  -0.2776
 QLJ  H62  H   HCH2  0   0.242    0.3890  -3.4321   0.8484
 QLJ  H61  H   HCH2  0   0.261    0.7077  -3.5857  -0.8655
 QLJ  H63  H   HCH2  0   0.232   -1.7714  -2.3154  -0.8770
 QLJ  H64  H   HCH2  0   0.249   -1.5095  -4.0105  -1.1467
 QLJ  H52  H   HCH1  0   0.271    0.3354  -1.1750  -1.1971
 QLJ  H71  H   HCR6  0   0.302    9.3879   1.9284  -0.9014
 QLJ  H47  H   HCR6  0   0.253   -3.0231   3.1001   1.5792
 QLJ  H48  H   HCR6  0   0.273   -5.3172   3.7797   1.1095
 QLJ  H49  H   HCR6  0   0.272   -6.3934  -0.3468   0.5865
 QLJ  H50  H   HNH1  0   0.396   -3.0130  -1.4334   1.4132
 QLJ  H51  H   HNH1  0   0.417   -7.9321   1.2030   0.3573
 QLJ  H53  H   HNH1  0   0.405    2.4889  -2.3018   0.3917
 QLJ  H54  H   HCR6  0   0.264    0.4278   0.2178   3.9100
 QLJ  H65  H   HCH2  0   0.261   -1.8501  -4.5614   1.1876
 QLJ  H66  H   HCH2  0   0.226   -1.9198  -2.9076   1.6644
 QLJ  H67  H   HCH2  0   0.264   -4.1176  -4.0251   1.6206
 QLJ  H68  H   HCH2  0   0.254   -3.9488  -4.4317  -0.0662
 QLJ  H69  H   H     0   0.281    4.5666  -1.4996   0.3322
 QLJ  H70  H   H     0   0.273    4.6183   1.3812  -0.6893
 QLJ  H73  H   HCR6  0   0.294    6.2925  -0.9325   1.6667
 QLJ  H74  H   HCR5  0   0.337    7.4698   4.0675  -1.2166
 QLJ  H76  H   HCH3  0   0.237   -6.7666  -4.0458  -3.5732
 QLJ  H75  H   HCH3  0   0.241   -5.7154  -3.9475  -4.9829
 QLJ  H77  H   HCH3  0   0.237   -5.2476  -4.9564  -3.6169
 QLJ  H78  H   HCH2  0   0.239   -5.4808  -1.8944  -3.6035
 QLJ  H79  H   HCH2  0   0.236   -3.9638  -2.7956  -3.6746
 QLJ  C27  C   C     0   0.588    2.7563  -0.4320  -0.3550
 QLJ  H72  H   HCR6  0   0.299   10.2423   0.5652   0.9670
 QLJ  C22  C   CH3   0  -0.416  -10.0575   4.1892  -0.1050
 QLJ  CL1  CL  CL    0  -0.102    8.8943  -1.2499   2.7032

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
 QLJ  N39  C38  aromatic  1.305  0.020  1.305
 QLJ  N39  N40  aromatic  1.336  0.020  1.336
 QLJ  C38  N37  aromatic  1.337  0.020  1.337
 QLJ  N40  N41  aromatic  1.271  0.020  1.271
 QLJ  N37  N41  aromatic  1.332  0.020  1.332
 QLJ  N37  C32  single    1.415  0.020  1.415
 QLJ  C14  N13  aromatic  1.327  0.020  1.327
 QLJ  C14  C15  aromatic  1.388  0.020  1.388
 QLJ  C33  C32  aromatic  1.385  0.020  1.385
 QLJ  C33  C34  aromatic  1.383  0.020  1.383
 QLJ  C32  C31  aromatic  1.397  0.020  1.397
 QLJ  N13  C10  single    1.329  0.020  1.329
 QLJ  C15  C16  single    1.390  0.020  1.390
 QLJ  C34  C35  aromatic  1.387  0.020  1.387
 QLJ  C31  C30  single    1.463  0.020  1.463
 QLJ  C31  C36  aromatic  1.395  0.020  1.395
 QLJ  C23  C24  single    1.539  0.020  1.539
 QLJ  C23  C11  single    1.538  0.020  1.538
 QLJ  C30  C28  double    1.333  0.020  1.333
 QLJ  C24  C25  single    1.528  0.020  1.528
 QLJ  C10  C11  single    1.516  0.020  1.516
 QLJ  C10  C17  aromatic  1.387  0.020  1.387
 QLJ  N12  C11  single    1.443  0.020  1.443
 QLJ  N12  C27  single    1.343  0.020  1.343
 QLJ  C35  C36  aromatic  1.383  0.020  1.383
 QLJ  C35  CL1  single    1.727  0.020  1.727
 QLJ  O43  C42  double    1.205  0.020  1.205
 QLJ  C16  C17  aromatic  1.394  0.020  1.394
 QLJ  C16  C3   aromatic  1.479  0.020  1.479
 QLJ  C28  C27  single    1.484  0.020  1.484
 QLJ  C27  O29  double    1.224  0.020  1.224
 QLJ  C42  C18  single    1.529  0.020  1.529
 QLJ  C42  O44  single    1.322  0.020  1.322
 QLJ  C25  C26  single    1.533  0.020  1.533
 QLJ  C18  C26  single    1.547  0.020  1.547
 QLJ  C18  N8   single    1.434  0.020  1.434
 QLJ  C3   C4   single    1.384  0.020  1.384
 QLJ  C3   C2   aromatic  1.412  0.020  1.412
 QLJ  C4   C5   aromatic  1.388  0.020  1.388
 QLJ  O44  C46  single    1.438  0.020  1.438
 QLJ  C46  C45  single    1.509  0.020  1.509
 QLJ  N8   C2   single    1.378  0.020  1.378
 QLJ  C2   C7   single    1.391  0.020  1.391
 QLJ  C5   C6   aromatic  1.395  0.020  1.395
 QLJ  C7   C6   aromatic  1.396  0.020  1.396
 QLJ  C6   N9   single    1.395  0.020  1.395
 QLJ  O20  C19  double    1.209  0.020  1.209
 QLJ  N9   C19  single    1.359  0.020  1.359
 QLJ  C19  O21  single    1.333  0.020  1.333
 QLJ  O21  C22  single    1.425  0.020  1.425
 QLJ  C18  H57  single    0.970  0.020  1.090
 QLJ  C17  H56  single    0.930  0.020  1.080
 QLJ  C15  H55  single    0.930  0.020  1.080
 QLJ  C22  H58  single    0.970  0.020  1.090
 QLJ  C22  H59  single    0.970  0.020  1.090
 QLJ  C22  H60  single    0.970  0.020  1.090
 QLJ  C23  H62  single    0.970  0.020  1.090
 QLJ  C23  H61  single    0.970  0.020  1.090
 QLJ  C24  H63  single    0.970  0.020  1.090
 QLJ  C24  H64  single    0.970  0.020  1.090
 QLJ  C11  H52  single    0.970  0.020  1.090
 QLJ  C34  H72  single    0.930  0.020  1.080
 QLJ  C33  H71  single    0.930  0.020  1.080
 QLJ  C4   H47  single    0.930  0.020  1.080
 QLJ  C5   H48  single    0.930  0.020  1.080
 QLJ  C7   H49  single    0.930  0.020  1.080
 QLJ  N8   H50  single    0.890  0.020  1.040
 QLJ  N9   H51  single    0.860  0.020  1.020
 QLJ  N12  H53  single    0.860  0.020  1.020
 QLJ  C14  H54  single    0.930  0.020  1.080
 QLJ  C25  H65  single    0.970  0.020  1.090
 QLJ  C25  H66  single    0.970  0.020  1.090
 QLJ  C26  H67  single    0.970  0.020  1.090
 QLJ  C26  H68  single    0.970  0.020  1.090
 QLJ  C28  H69  single    0.930  0.020  1.080
 QLJ  C30  H70  single    0.930  0.020  1.080
 QLJ  C36  H73  single    0.930  0.020  1.080
 QLJ  C38  H74  single    0.930  0.020  1.080
 QLJ  C45  H76  single    0.970  0.020  1.090
 QLJ  C45  H75  single    0.970  0.020  1.090
 QLJ  C45  H77  single    0.970  0.020  1.090
 QLJ  C46  H78  single    0.970  0.020  1.090
 QLJ  C46  H79  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
 QLJ  H57  C18  C42  105.72  3.000
 QLJ  H57  C18  C26  106.13  3.000
 QLJ  C42  C18  C26  112.54  3.000
 QLJ  H57  C18  N8   110.42  3.000
 QLJ  C26  C18  N8   108.90  3.000
 QLJ  C42  C18  N8   112.88  3.000
 QLJ  H56  C17  C10  120.16  3.000
 QLJ  H56  C17  C16  119.82  3.000
 QLJ  C10  C17  C16  119.96  3.000
 QLJ  C3   C16  C15  123.00  3.000
 QLJ  C3   C16  C17  119.58  3.000
 QLJ  C15  C16  C17  117.19  3.000
 QLJ  H55  C15  C14  120.30  3.000
 QLJ  H55  C15  C16  121.15  3.000
 QLJ  C14  C15  C16  118.51  3.000
 QLJ  O21  C19  O20  124.18  3.000
 QLJ  O21  C19  N9   109.37  3.000
 QLJ  O20  C19  N9   126.45  3.000
 QLJ  H61  C23  H62  106.32  3.000
 QLJ  H61  C23  C11  106.80  3.000
 QLJ  H62  C23  C11  108.94  3.000
 QLJ  H61  C23  C24  109.62  3.000
 QLJ  H62  C23  C24  110.37  3.000
 QLJ  C11  C23  C24  114.43  3.000
 QLJ  H64  C24  H63  105.37  3.000
 QLJ  H64  C24  C25  108.42  3.000
 QLJ  H63  C24  C25  110.88  3.000
 QLJ  H64  C24  C23  109.33  3.000
 QLJ  H63  C24  C23  109.02  3.000
 QLJ  C25  C24  C23  113.49  3.000
 QLJ  H52  C11  N12  108.27  3.000
 QLJ  H52  C11  C10  108.00  3.000
 QLJ  N12  C11  C10  111.53  3.000
 QLJ  H52  C11  C23  107.86  3.000
 QLJ  N12  C11  C23  108.81  3.000
 QLJ  C10  C11  C23  112.23  3.000
 QLJ  H72  C34  C35  121.05  3.000
 QLJ  H72  C34  C33  120.26  3.000
 QLJ  C35  C34  C33  118.69  3.000
 QLJ  H71  C33  C32  120.18  3.000
 QLJ  H71  C33  C34  119.80  3.000
 QLJ  C32  C33  C34  120.02  3.000
 QLJ  N8   C2   C7   121.81  3.000
 QLJ  C7   C2   C3   119.12  3.000
 QLJ  N8   C2   C3   118.96  3.000
 QLJ  C4   C3   C2   118.75  3.000
 QLJ  C2   C3   C16  118.44  3.000
 QLJ  C4   C3   C16  122.80  3.000
 QLJ  H47  C4   C5   118.62  3.000
 QLJ  H47  C4   C3   118.91  3.000
 QLJ  C5   C4   C3   122.45  3.000
 QLJ  H48  C5   C6   121.80  3.000
 QLJ  H48  C5   C4   119.55  3.000
 QLJ  C6   C5   C4   118.65  3.000
 QLJ  N9   C6   C7   115.83  3.000
 QLJ  N9   C6   C5   124.36  3.000
 QLJ  C7   C6   C5   119.80  3.000
 QLJ  H49  C7   C6   119.17  3.000
 QLJ  H49  C7   C2   119.61  3.000
 QLJ  C6   C7   C2   121.19  3.000
 QLJ  H50  N8   C2   112.91  3.000
 QLJ  H50  N8   C18  112.44  3.000
 QLJ  C2   N8   C18  125.80  3.000
 QLJ  H51  N9   C6   115.49  3.000
 QLJ  H51  N9   C19  115.94  3.000
 QLJ  C6   N9   C19  128.55  3.000
 QLJ  N13  C10  C11  117.94  3.000
 QLJ  C11  C10  C17  119.78  3.000
 QLJ  N13  C10  C17  122.18  3.000
 QLJ  H53  N12  C27  118.82  3.000
 QLJ  H53  N12  C11  117.98  3.000
 QLJ  C27  N12  C11  121.91  3.000
 QLJ  C14  N13  C10  118.04  3.000
 QLJ  H54  C14  N13  116.41  3.000
 QLJ  H54  C14  C15  119.72  3.000
 QLJ  N13  C14  C15  123.84  3.000
 QLJ  C22  O21  C19  116.86  3.000
 QLJ  H66  C25  H65  103.77  3.000
 QLJ  H66  C25  C26  110.75  3.000
 QLJ  H65  C25  C26  106.42  3.000
 QLJ  H66  C25  C24  110.04  3.000
 QLJ  H65  C25  C24  108.23  3.000
 QLJ  C26  C25  C24  116.74  3.000
 QLJ  H68  C26  H67  106.05  3.000
 QLJ  H68  C26  C25  109.67  3.000
 QLJ  H67  C26  C25  107.61  3.000
 QLJ  H68  C26  C18  108.78  3.000
 QLJ  H67  C26  C18  106.71  3.000
 QLJ  C25  C26  C18  117.41  3.000
 QLJ  H69  C28  C30  121.38  3.000
 QLJ  H69  C28  C27  117.99  3.000
 QLJ  C30  C28  C27  120.62  3.000
 QLJ  H70  C30  C31  117.21  3.000
 QLJ  H70  C30  C28  118.17  3.000
 QLJ  C31  C30  C28  124.61  3.000
 QLJ  C36  C31  C32  117.52  3.000
 QLJ  C36  C31  C30  120.97  3.000
 QLJ  C32  C31  C30  121.48  3.000
 QLJ  N37  C32  C31  119.98  3.000
 QLJ  C31  C32  C33  121.83  3.000
 QLJ  N37  C32  C33  118.18  3.000
 QLJ  C36  C35  CL1  119.15  3.000
 QLJ  CL1  C35  C34  119.38  3.000
 QLJ  C36  C35  C34  121.47  3.000
 QLJ  H73  C36  C35  119.72  3.000
 QLJ  H73  C36  C31  119.78  3.000
 QLJ  C35  C36  C31  120.46  3.000
 QLJ  N41  N37  C38  108.00  3.000
 QLJ  N41  N37  C32  122.40  3.000
 QLJ  C38  N37  C32  129.55  3.000
 QLJ  H74  C38  N39  127.51  3.000
 QLJ  H74  C38  N37  124.45  3.000
 QLJ  N39  C38  N37  108.04  3.000
 QLJ  N40  N39  C38  105.99  3.000
 QLJ  N41  N40  N39  111.37  3.000
 QLJ  N40  N41  N37  106.60  3.000
 QLJ  O44  C42  O43  123.91  3.000
 QLJ  O44  C42  C18  110.70  3.000
 QLJ  O43  C42  C18  125.38  3.000
 QLJ  C46  O44  C42  118.24  3.000
 QLJ  H77  C45  H75  107.83  3.000
 QLJ  H77  C45  H76  108.73  3.000
 QLJ  H75  C45  H76  107.83  3.000
 QLJ  H77  C45  C46  111.58  3.000
 QLJ  H75  C45  C46  109.02  3.000
 QLJ  H76  C45  C46  111.70  3.000
 QLJ  H79  C46  H78  107.96  3.000
 QLJ  H79  C46  C45  110.98  3.000
 QLJ  H78  C46  C45  111.10  3.000
 QLJ  H79  C46  O44  109.33  3.000
 QLJ  H78  C46  O44  109.63  3.000
 QLJ  C45  C46  O44  107.83  3.000
 QLJ  O29  C27  C28  122.86  3.000
 QLJ  O29  C27  N12  122.80  3.000
 QLJ  C28  C27  N12  114.34  3.000
 QLJ  H60  C22  H59  109.23  3.000
 QLJ  H60  C22  H58  109.25  3.000
 QLJ  H59  C22  H58  109.34  3.000
 QLJ  H60  C22  O21  105.74  3.000
 QLJ  H59  C22  O21  111.55  3.000
 QLJ  H58  C22  O21  111.64  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
 QLJ  CONST_01  C14  N13  C10  C17     0.00   0.0  0
 QLJ  CONST_02  C14  C15  C16  C17     0.00   0.0  0
 QLJ  CONST_05  N13  C14  C15  C16     0.00   0.0  0
 QLJ  CONST_06  N13  C10  C17  C16     0.00   0.0  0
 QLJ  CONST_07  C5   C4   C3   C16   180.00   0.0  0
 QLJ  CONST_08  C7   C2   C3   C16   180.00   0.0  0
 QLJ  CONST_09  C10  N13  C14  C15     0.00   0.0  0
 QLJ  CONST_10  C10  C17  C16  C15     0.00   0.0  0
 QLJ  CONST_13  N37  C32  C33  C34   180.00   0.0  0
 QLJ  CONST_14  C31  C32  C33  C34     0.00   0.0  0
 QLJ  CONST_15  C31  C36  C35  C34     0.00   0.0  0
 QLJ  CONST_18  C36  C31  C32  C33     0.00   0.0  0
 QLJ  CONST_19  C36  C35  C34  C33     0.00   0.0  0
 QLJ  CONST_20  C5   C4   C3   C2      0.00   0.0  0
 QLJ  CONST_21  C5   C6   C7   C2      0.00   0.0  0
 QLJ  CONST_22  C14  C15  C16  C3    180.00   0.0  0
 QLJ  CONST_23  C10  C17  C16  C3    180.00   0.0  0
 QLJ  CONST_24  C6   C5   C4   C3      0.00   0.0  0
 QLJ  CONST_25  C6   C7   C2   C3      0.00   0.0  0
 QLJ  CONST_26  C7   C2   C3   C4      0.00   0.0  0
 QLJ  CONST_27  C7   C6   C5   C4      0.00   0.0  0
 QLJ  CONST_30  N39  C38  N37  C32   180.00   0.0  0
 QLJ  CONST_31  N40  N41  N37  C32   180.00   0.0  0
 QLJ  CONST_32  C35  C34  C33  C32     0.00   0.0  0
 QLJ  CONST_33  C35  C36  C31  C32     0.00   0.0  0
 QLJ  CONST_34  N37  C32  C31  C36   180.00   0.0  0
 QLJ  CONST_35  N40  N39  C38  N37     0.00   0.0  0
 QLJ  CONST_36  N39  N40  N41  N37     0.00   0.0  0
 QLJ  CONST_37  N41  N40  N39  C38     0.00   0.0  0
 QLJ  CONST_38  N40  N41  N37  C38     0.00   0.0  0
 QLJ  CONST_39  N41  N37  C38  N39     0.00   0.0  0
 QLJ  CONST_42  C30  C31  C32  C33   180.00   0.0  0
 QLJ  CONST_43  CL1  C35  C34  C33   180.00   0.0  0
 QLJ  CONST_44  C31  C36  C35  CL1   180.00   0.0  0
 QLJ  CONST_45  N9   C6   C7   C2    180.00   0.0  0
 QLJ  CONST_46  N9   C6   C5   C4    180.00   0.0  0
 QLJ  CONST_47  N37  C32  C31  C30     0.00   0.0  0
 QLJ  CONST_48  C35  C36  C31  C30   180.00   0.0  0
 QLJ  CONST_49  H55  C15  C16  C17   180.00   0.0  0
 QLJ  CONST_50  H54  C14  C15  C16   180.00   0.0  0
 QLJ  CONST_51  H47  C4   C3   C16     0.00   0.0  0
 QLJ  CONST_52  H56  C17  C16  C15   180.00   0.0  0
 QLJ  CONST_53  H73  C36  C35  C34   180.00   0.0  0
 QLJ  CONST_54  H48  C5   C4   C3    180.00   0.0  0
 QLJ  CONST_55  H49  C7   C2   C3    180.00   0.0  0
 QLJ  CONST_56  H71  C33  C32  C31   180.00   0.0  0
 QLJ  CONST_57  H74  C38  N37  C32     0.00   0.0  0
 QLJ  CONST_58  H72  C34  C33  C32   180.00   0.0  0
 QLJ  CONST_59  H50  N8   C2   C3      0.00   0.0  0
 QLJ  CONST_60  C5   C6   N9   C19     0.00   0.0  0
 QLJ  CONST_61  C7   C6   N9   C19   180.00   0.0  0
 QLJ  CONST_62  H51  N9   C6   C5    180.00   0.0  0
 QLJ  CONST_63  C28  C27  N12  C11   180.00   0.0  0
 QLJ  CONST_64  O29  C27  N12  C11     0.00   0.0  0
 QLJ  CONST_65  O20  C19  N9   C6      0.00   0.0  0
 QLJ  CONST_66  O21  C19  N9   C6    180.00   0.0  0
 QLJ  CONST_67  H53  N12  C27  C28     0.00   0.0  0
 QLJ  Var_01    C24  C25  C26  C18   -64.91  30.0  1
 QLJ  Var_02    C26  C25  C24  C23   174.83  30.0  1
 QLJ  Var_03    C25  C24  C23  C11  -108.52  30.0  1
 QLJ  Var_04    C32  C31  C30  C28   153.22  30.0  1
 QLJ  Var_05    C31  C30  C28  C27   177.42   0.0  2
 QLJ  Var_06    C30  C28  C27  N12  -179.81  30.0  1
 QLJ  Var_07    C45  C46  O44  C42   178.67  30.0  3
 QLJ  Var_08    H58  C22  O21  C19   -59.67  30.0  3
 QLJ  Var_09    H76  C45  C46  O44    62.07  30.0  3

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
 QLJ  chir_01  C18  C42  C26  N8   negativ
 QLJ  chir_02  C11  N12  C23  C10  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
 QLJ  plan-1   C16  0.020
 QLJ  plan-1   C2   0.020
 QLJ  plan-1   C3   0.020
 QLJ  plan-1   C4   0.020
 QLJ  plan-1   C5   0.020
 QLJ  plan-1   C6   0.020
 QLJ  plan-1   C7   0.020
 QLJ  plan-1   N8   0.020
 QLJ  plan-1   N9   0.020
 QLJ  plan-1   H47  0.020
 QLJ  plan-1   H48  0.020
 QLJ  plan-1   H49  0.020
 QLJ  plan-2   C18  0.020
 QLJ  plan-2   C42  0.020
 QLJ  plan-2   O43  0.020
 QLJ  plan-2   O44  0.020
 QLJ  plan-3   C19  0.020
 QLJ  plan-3   N9   0.020
 QLJ  plan-3   O20  0.020
 QLJ  plan-3   O21  0.020
 QLJ  plan-4   C17  0.020
 QLJ  plan-4   C16  0.020
 QLJ  plan-4   C15  0.020
 QLJ  plan-4   C11  0.020
 QLJ  plan-4   C3   0.020
 QLJ  plan-4   C10  0.020
 QLJ  plan-4   N13  0.020
 QLJ  plan-4   C14  0.020
 QLJ  plan-4   H56  0.020
 QLJ  plan-4   H55  0.020
 QLJ  plan-4   H54  0.020
 QLJ  plan-5   C32  0.020
 QLJ  plan-5   N37  0.020
 QLJ  plan-5   C38  0.020
 QLJ  plan-5   N39  0.020
 QLJ  plan-5   N40  0.020
 QLJ  plan-5   N41  0.020
 QLJ  plan-5   H74  0.020
 QLJ  plan-6   C34  0.020
 QLJ  plan-6   C33  0.020
 QLJ  plan-6   C30  0.020
 QLJ  plan-6   C31  0.020
 QLJ  plan-6   C32  0.020
 QLJ  plan-6   C35  0.020
 QLJ  plan-6   C36  0.020
 QLJ  plan-6   N37  0.020
 QLJ  plan-6   H71  0.020
 QLJ  plan-6   H73  0.020
 QLJ  plan-6   H72  0.020
 QLJ  plan-6   CL1  0.020
 QLJ  plan-7   C11  0.020
 QLJ  plan-7   N12  0.020
 QLJ  plan-7   C28  0.020
 QLJ  plan-7   O29  0.020
 QLJ  plan-7   H53  0.020
 QLJ  plan-7   C27  0.020
 QLJ  plan-8   C18  0.020
 QLJ  plan-8   C2   0.020
 QLJ  plan-8   N8   0.020
 QLJ  plan-8   H50  0.020
 QLJ  plan-9   C19  0.020
 QLJ  plan-9   C6   0.020
 QLJ  plan-9   N9   0.020
 QLJ  plan-9   H51  0.020
 QLJ  plan-10  C28  0.020
 QLJ  plan-10  C30  0.020
 QLJ  plan-10  C31  0.020
 QLJ  plan-10  H69  0.020
 QLJ  plan-10  H70  0.020
 QLJ  plan-10  C27  0.020

