# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 07:13:27 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-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)c4[nH]cc(n4)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
 QLD  QLD  'ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate'  ligand  77  45  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QLD
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
 QLD  C13  C   C1    0  -0.228    5.2657   0.3534   0.0550
 QLD  C18  C   CH2   0  -0.445   -0.0295   1.9024  -2.3310
 QLD  C17  C   CH1   0  -0.204    0.8241   2.0785  -1.0700
 QLD  C15  C   C     0   0.592    3.0722   1.3389  -0.3935
 QLD  C19  C   CH2   0  -0.473   -0.6515   0.5060  -2.5435
 QLD  C20  C   CH2   0  -0.484   -2.1219   0.5645  -2.9926
 QLD  C22  C   CR5   0   0.517   -0.0030   1.9117   0.1760
 QLD  C24  C   CR15  0  -0.139   -0.5933   1.7125   2.2874
 QLD  C34  C   C     0   0.744   -7.6824  -1.3568   2.1378
 QLD  C27  C   CR6   0  -0.078   -2.9607   0.7996   1.7917
 QLD  C2   C   CR16  0  -0.264    8.6548  -1.3070   0.0450
 QLD  C3   C   CR16  0  -0.224    8.3138  -2.6419  -0.0819
 QLD  C4   C   CR6   0  -0.016    6.9738  -2.9803  -0.1931
 QLD  C5   C   CR16  0  -0.274    5.9815  -2.0166  -0.1650
 QLD  C6   C   CR6   0   0.127    6.3104  -0.6690  -0.0245
 QLD  C7   C   CR6   0   0.312    7.6645  -0.3395   0.0783
 QLD  N8   N   NR5   0  -0.409    8.0544   1.0143   0.2045
 QLD  C9   C   CR15  0   0.151    8.8299   1.5939   1.1274
 QLD  N10  N   N     0  -0.325    8.9530   2.8554   0.8170
 QLD  N11  N   N     0  -0.117    8.2466   3.0295  -0.3033
 QLD  N12  N   N     0  -0.076    7.7080   1.9434  -0.6845
 QLD  C14  C   C1    0  -0.386    4.0901   0.2751  -0.5677
 QLD  O16  O   O     0  -0.503    3.2523   2.3194   0.3220
 QLD  N21  N   NH1   0  -0.657    1.9380   1.1426  -1.0845
 QLD  N23  N   NR15  0  -0.620    0.4233   2.0711   1.4456
 QLD  C25  C   CR5   0   0.212   -1.6390   1.3486   1.4739
 QLD  N26  N   N     0  -0.539   -1.2415   1.5055   0.1745
 QLD  C28  C   CR16  0  -0.330   -3.5233   0.9911   3.0489
 QLD  C29  C   CR16  0  -0.374   -4.7520   0.4667   3.4033
 QLD  C30  C   CR6   0   0.381   -5.4698  -0.2872   2.4721
 QLD  C31  C   CR16  0  -0.440   -4.9349  -0.5091   1.2085
 QLD  C32  C   CR6   0   0.368   -3.6932   0.0280   0.8485
 QLD  N33  N   NH1   0  -0.771   -6.7050  -0.7876   2.8896
 QLD  O35  O   O     0  -0.487   -7.6385  -1.5797   0.9493
 QLD  O36  O   O2    0  -0.478   -8.7281  -1.6441   2.9143
 QLD  C37  C   CH3   0  -0.416   -9.8498  -2.2558   2.2843
 QLD  C38  C   CH2   0  -0.451   -2.9145  -0.7350  -2.7400
 QLD  C39  C   CH1   0  -0.235   -3.8752  -0.6749  -1.5309
 QLD  N40  N   NH1   0  -0.730   -3.1513  -0.2197  -0.3854
 QLD  C41  C   C     0   0.593   -5.0595   0.2305  -1.8635
 QLD  O42  O   O     0  -0.440   -5.1416   1.3927  -1.5579
 QLD  O43  O   O2    0  -0.455   -5.9811  -0.4227  -2.5536
 QLD  C44  C   CH3   0  -0.689   -8.0194  -0.6518  -3.7631
 QLD  C45  C   CH2   0  -0.183   -7.1622   0.2906  -2.9547
 QLD  H50  H   H     0   0.278    5.4671   1.2208   0.6743
 QLD  H53  H   HCH2  0   0.250   -0.8189   2.6545  -2.2852
 QLD  H54  H   HCH2  0   0.257    0.5933   2.1741  -3.1855
 QLD  H52  H   HCH1  0   0.290    1.2442   3.0881  -1.0853
 QLD  H56  H   HCH2  0   0.244   -0.0782  -0.0480  -3.2913
 QLD  H55  H   HCH2  0   0.232   -0.5849  -0.0890  -1.6309
 QLD  H58  H   HCH2  0   0.234   -2.6113   1.4021  -2.4890
 QLD  H57  H   HCH2  0   0.251   -2.1586   0.8101  -4.0556
 QLD  H61  H   HCR5  0   0.289   -0.4778   1.7297   3.3580
 QLD  H46  H   HCR6  0   0.302    9.6966  -1.0222   0.1072
 QLD  H47  H   HCR6  0   0.300    9.0825  -3.4009  -0.1020
 QLD  H48  H   HCR6  0   0.295    4.9426  -2.3132  -0.2172
 QLD  H49  H   HCR5  0   0.337    9.2522   1.0836   1.9770
 QLD  H51  H   H     0   0.284    3.8555  -0.5535  -1.2270
 QLD  H59  H   HNH1  0   0.418    1.8283   0.2877  -1.6082
 QLD  H60  H   HNR5  0   0.419    1.3425   2.3789   1.7260
 QLD  H62  H   HCR6  0   0.246   -2.9884   1.5896   3.7768
 QLD  H63  H   HCR6  0   0.259   -5.1584   0.6534   4.3896
 QLD  H64  H   HCR6  0   0.285   -5.4770  -1.1099   0.4957
 QLD  H65  H   HNH1  0   0.414   -6.9239  -0.6407   3.8637
 QLD  H66  H   HCH3  0   0.237   -9.5915  -3.2237   1.8548
 QLD  H68  H   HCH3  0   0.251  -10.5869  -2.3991   3.0690
 QLD  H67  H   HCH3  0   0.238  -10.2721  -1.6187   1.5075
 QLD  H70  H   HCH2  0   0.256   -3.4960  -1.0100  -3.6208
 QLD  H69  H   HCH2  0   0.257   -2.2246  -1.5650  -2.5685
 QLD  H71  H   HCH1  0   0.271   -4.2647  -1.6866  -1.3738
 QLD  H72  H   HNH1  0   0.468   -2.3850   0.4145  -0.5904
 QLD  H75  H   HCH3  0   0.237   -7.5112  -0.9767  -4.6708
 QLD  H74  H   HCH3  0   0.236   -8.3028  -1.5331  -3.1877
 QLD  H73  H   HCH3  0   0.240   -8.9338  -0.1379  -4.0577
 QLD  H76  H   HCH2  0   0.235   -7.6924   0.6381  -2.0656
 QLD  H77  H   HCH2  0   0.236   -6.8832   1.1666  -3.5430
 QLD  CL1  CL  CL    0  -0.101    6.5302  -4.6411  -0.3530

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
 QLD  N10  C9   aromatic  1.305  0.020  1.305
 QLD  N10  N11  aromatic  1.336  0.020  1.336
 QLD  C9   N8   aromatic  1.338  0.020  1.338
 QLD  N11  N12  aromatic  1.271  0.020  1.271
 QLD  N8   N12  aromatic  1.332  0.020  1.332
 QLD  N8   C7   single    1.415  0.020  1.415
 QLD  C2   C7   aromatic  1.385  0.020  1.385
 QLD  C2   C3   aromatic  1.384  0.020  1.384
 QLD  C7   C6   aromatic  1.397  0.020  1.397
 QLD  N23  C24  aromatic  1.368  0.020  1.368
 QLD  N23  C22  aromatic  1.349  0.020  1.349
 QLD  C3   C4   aromatic  1.386  0.020  1.386
 QLD  C18  C19  single    1.543  0.020  1.543
 QLD  C18  C17  single    1.533  0.020  1.533
 QLD  C24  C25  aromatic  1.374  0.020  1.374
 QLD  C6   C13  single    1.464  0.020  1.464
 QLD  C6   C5   aromatic  1.394  0.020  1.394
 QLD  C19  C20  single    1.538  0.020  1.538
 QLD  C13  C14  double    1.333  0.020  1.333
 QLD  N21  C17  single    1.455  0.020  1.455
 QLD  N21  C15  single    1.343  0.020  1.343
 QLD  O42  C41  double    1.204  0.020  1.204
 QLD  C4   C5   aromatic  1.384  0.020  1.384
 QLD  C4   CL1  single    1.727  0.020  1.727
 QLD  C22  C17  single    1.505  0.020  1.505
 QLD  C22  N26  aromatic  1.303  0.020  1.303
 QLD  C25  N26  aromatic  1.368  0.020  1.368
 QLD  C25  C27  aromatic  1.466  0.020  1.466
 QLD  C14  C15  single    1.483  0.020  1.483
 QLD  C15  O16  double    1.227  0.020  1.227
 QLD  C20  C38  single    1.543  0.020  1.543
 QLD  C41  C39  single    1.527  0.020  1.527
 QLD  C41  O43  single    1.324  0.020  1.324
 QLD  C39  C38  single    1.546  0.020  1.546
 QLD  C39  N40  single    1.429  0.020  1.429
 QLD  C27  C28  single    1.391  0.020  1.391
 QLD  C27  C32  aromatic  1.422  0.020  1.422
 QLD  C28  C29  aromatic  1.382  0.020  1.382
 QLD  O43  C45  single    1.437  0.020  1.437
 QLD  C45  C44  single    1.509  0.020  1.509
 QLD  N40  C32  single    1.370  0.020  1.370
 QLD  C32  C31  single    1.400  0.020  1.400
 QLD  C29  C30  aromatic  1.397  0.020  1.397
 QLD  C31  C30  aromatic  1.390  0.020  1.390
 QLD  C30  N33  single    1.397  0.020  1.397
 QLD  O35  C34  double    1.210  0.020  1.210
 QLD  N33  C34  single    1.358  0.020  1.358
 QLD  C34  O36  single    1.334  0.020  1.334
 QLD  O36  C37  single    1.425  0.020  1.425
 QLD  C13  H50  single    0.930  0.020  1.080
 QLD  C18  H53  single    0.970  0.020  1.090
 QLD  C18  H54  single    0.970  0.020  1.090
 QLD  C17  H52  single    0.970  0.020  1.090
 QLD  C19  H56  single    0.970  0.020  1.090
 QLD  C19  H55  single    0.970  0.020  1.090
 QLD  C20  H58  single    0.970  0.020  1.090
 QLD  C20  H57  single    0.970  0.020  1.090
 QLD  C24  H61  single    0.930  0.020  1.080
 QLD  C2   H46  single    0.930  0.020  1.080
 QLD  C3   H47  single    0.930  0.020  1.080
 QLD  C5   H48  single    0.930  0.020  1.080
 QLD  C9   H49  single    0.930  0.020  1.080
 QLD  C14  H51  single    0.930  0.020  1.080
 QLD  N21  H59  single    0.860  0.020  1.020
 QLD  N23  H60  single    0.860  0.020  1.020
 QLD  C28  H62  single    0.930  0.020  1.080
 QLD  C29  H63  single    0.930  0.020  1.080
 QLD  C31  H64  single    0.930  0.020  1.080
 QLD  N33  H65  single    0.860  0.020  1.020
 QLD  C37  H66  single    0.970  0.020  1.090
 QLD  C37  H68  single    0.970  0.020  1.090
 QLD  C37  H67  single    0.970  0.020  1.090
 QLD  C38  H70  single    0.970  0.020  1.090
 QLD  C38  H69  single    0.970  0.020  1.090
 QLD  C39  H71  single    0.970  0.020  1.090
 QLD  N40  H72  single    0.890  0.020  1.040
 QLD  C44  H75  single    0.970  0.020  1.090
 QLD  C44  H74  single    0.970  0.020  1.090
 QLD  C44  H73  single    0.970  0.020  1.090
 QLD  C45  H76  single    0.970  0.020  1.090
 QLD  C45  H77  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
 QLD  H50  C13  C14  118.53  3.000
 QLD  H50  C13  C6   117.19  3.000
 QLD  C14  C13  C6   124.27  3.000
 QLD  H54  C18  H53  105.90  3.000
 QLD  H54  C18  C19  110.33  3.000
 QLD  H53  C18  C19  109.74  3.000
 QLD  H54  C18  C17  107.31  3.000
 QLD  H53  C18  C17  106.80  3.000
 QLD  C19  C18  C17  116.21  3.000
 QLD  H52  C17  N21  107.44  3.000
 QLD  H52  C17  C22  108.97  3.000
 QLD  N21  C17  C22  110.96  3.000
 QLD  H52  C17  C18  107.97  3.000
 QLD  C22  C17  C18  111.24  3.000
 QLD  N21  C17  C18  110.13  3.000
 QLD  N21  C15  O16  122.75  3.000
 QLD  O16  C15  C14  122.76  3.000
 QLD  N21  C15  C14  114.50  3.000
 QLD  H55  C19  H56  105.29  3.000
 QLD  H55  C19  C20  108.85  3.000
 QLD  H56  C19  C20  108.72  3.000
 QLD  H55  C19  C18  110.70  3.000
 QLD  H56  C19  C18  109.95  3.000
 QLD  C20  C19  C18  113.01  3.000
 QLD  H57  C20  H58  105.14  3.000
 QLD  H57  C20  C38  109.37  3.000
 QLD  H58  C20  C38  109.88  3.000
 QLD  H57  C20  C19  108.96  3.000
 QLD  H58  C20  C19  108.82  3.000
 QLD  C38  C20  C19  114.28  3.000
 QLD  N26  C22  N23  109.77  3.000
 QLD  N26  C22  C17  123.77  3.000
 QLD  N23  C22  C17  126.34  3.000
 QLD  H61  C24  C25  132.41  3.000
 QLD  H61  C24  N23  121.87  3.000
 QLD  C25  C24  N23  105.71  3.000
 QLD  O36  C34  O35  124.10  3.000
 QLD  O36  C34  N33  109.40  3.000
 QLD  O35  C34  N33  126.50  3.000
 QLD  C32  C27  C28  117.78  3.000
 QLD  C32  C27  C25  121.59  3.000
 QLD  C28  C27  C25  120.61  3.000
 QLD  H46  C2   C7   120.22  3.000
 QLD  H46  C2   C3   119.78  3.000
 QLD  C7   C2   C3   120.00  3.000
 QLD  H47  C3   C4   120.98  3.000
 QLD  H47  C3   C2   120.27  3.000
 QLD  C4   C3   C2   118.75  3.000
 QLD  C5   C4   C3   121.44  3.000
 QLD  C5   C4   CL1  119.18  3.000
 QLD  C3   C4   CL1  119.38  3.000
 QLD  H48  C5   C6   119.77  3.000
 QLD  H48  C5   C4   119.79  3.000
 QLD  C6   C5   C4   120.40  3.000
 QLD  C7   C6   C5   117.64  3.000
 QLD  C5   C6   C13  120.81  3.000
 QLD  C7   C6   C13  121.53  3.000
 QLD  N8   C7   C6   119.95  3.000
 QLD  C6   C7   C2   121.77  3.000
 QLD  N8   C7   C2   118.27  3.000
 QLD  N12  N8   C9   108.00  3.000
 QLD  N12  N8   C7   122.44  3.000
 QLD  C9   N8   C7   129.50  3.000
 QLD  H49  C9   N10  127.49  3.000
 QLD  H49  C9   N8   124.48  3.000
 QLD  N10  C9   N8   108.03  3.000
 QLD  N11  N10  C9   106.00  3.000
 QLD  N12  N11  N10  111.36  3.000
 QLD  N11  N12  N8   106.61  3.000
 QLD  H51  C14  C15  118.10  3.000
 QLD  H51  C14  C13  121.32  3.000
 QLD  C15  C14  C13  120.57  3.000
 QLD  H59  N21  C15  118.88  3.000
 QLD  H59  N21  C17  117.86  3.000
 QLD  C15  N21  C17  123.20  3.000
 QLD  H60  N23  C24  125.88  3.000
 QLD  H60  N23  C22  125.84  3.000
 QLD  C24  N23  C22  108.26  3.000
 QLD  N26  C25  C27  120.72  3.000
 QLD  C27  C25  C24  131.07  3.000
 QLD  N26  C25  C24  108.12  3.000
 QLD  C25  N26  C22  108.10  3.000
 QLD  H62  C28  C29  118.44  3.000
 QLD  H62  C28  C27  118.92  3.000
 QLD  C29  C28  C27  122.63  3.000
 QLD  H63  C29  C30  120.49  3.000
 QLD  H63  C29  C28  120.11  3.000
 QLD  C30  C29  C28  119.39  3.000
 QLD  N33  C30  C31  123.70  3.000
 QLD  N33  C30  C29  116.66  3.000
 QLD  C31  C30  C29  119.63  3.000
 QLD  H64  C31  C32  119.32  3.000
 QLD  H64  C31  C30  119.76  3.000
 QLD  C32  C31  C30  120.92  3.000
 QLD  N40  C32  C31  120.86  3.000
 QLD  C31  C32  C27  119.64  3.000
 QLD  N40  C32  C27  119.46  3.000
 QLD  H65  N33  C30  115.35  3.000
 QLD  H65  N33  C34  116.06  3.000
 QLD  C30  N33  C34  128.40  3.000
 QLD  C37  O36  C34  116.89  3.000
 QLD  H67  C37  H68  109.22  3.000
 QLD  H67  C37  H66  109.28  3.000
 QLD  H68  C37  H66  109.17  3.000
 QLD  H67  C37  O36  111.67  3.000
 QLD  H68  C37  O36  105.75  3.000
 QLD  H66  C37  O36  111.65  3.000
 QLD  H69  C38  H70  105.77  3.000
 QLD  H69  C38  C39  107.41  3.000
 QLD  H70  C38  C39  108.07  3.000
 QLD  H69  C38  C20  109.94  3.000
 QLD  H70  C38  C20  110.74  3.000
 QLD  C39  C38  C20  114.50  3.000
 QLD  H71  C39  C41  107.64  3.000
 QLD  H71  C39  N40  111.06  3.000
 QLD  C41  C39  N40  112.24  3.000
 QLD  H71  C39  C38  107.30  3.000
 QLD  N40  C39  C38  108.93  3.000
 QLD  C41  C39  C38  109.55  3.000
 QLD  H72  N40  C39  114.79  3.000
 QLD  H72  N40  C32  111.54  3.000
 QLD  C39  N40  C32  125.37  3.000
 QLD  O43  C41  O42  124.12  3.000
 QLD  O43  C41  C39  111.15  3.000
 QLD  O42  C41  C39  124.72  3.000
 QLD  C45  O43  C41  118.21  3.000
 QLD  H73  C44  H74  107.81  3.000
 QLD  H73  C44  H75  107.86  3.000
 QLD  H74  C44  H75  108.65  3.000
 QLD  H73  C44  C45  109.10  3.000
 QLD  H74  C44  C45  111.71  3.000
 QLD  H75  C44  C45  111.56  3.000
 QLD  H77  C45  H76  107.91  3.000
 QLD  H77  C45  C44  110.96  3.000
 QLD  H76  C45  C44  111.05  3.000
 QLD  H77  C45  O43  109.80  3.000
 QLD  H76  C45  O43  109.26  3.000
 QLD  C44  C45  O43  107.85  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
 QLD  CONST_01  C25  C24  N23  C22     0.00   0.0  0
 QLD  CONST_02  C24  C25  N26  C22     0.00   0.0  0
 QLD  CONST_03  C27  C25  N26  C22   180.00   0.0  0
 QLD  CONST_04  N26  C22  N23  C24     0.00   0.0  0
 QLD  CONST_07  N23  C24  C25  C27   180.00   0.0  0
 QLD  CONST_08  C30  C29  C28  C27     0.00   0.0  0
 QLD  CONST_09  C30  C31  C32  C27     0.00   0.0  0
 QLD  CONST_12  C5   C6   C7   C2      0.00   0.0  0
 QLD  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 QLD  CONST_14  N8   C7   C2   C3    180.00   0.0  0
 QLD  CONST_15  C6   C7   C2   C3      0.00   0.0  0
 QLD  CONST_16  C6   C5   C4   C3      0.00   0.0  0
 QLD  CONST_17  C7   C2   C3   C4      0.00   0.0  0
 QLD  CONST_18  C7   C6   C5   C4      0.00   0.0  0
 QLD  CONST_19  N8   C7   C6   C5    180.00   0.0  0
 QLD  CONST_22  N10  C9   N8   C7    180.00   0.0  0
 QLD  CONST_23  N11  N12  N8   C7    180.00   0.0  0
 QLD  CONST_24  N11  N10  C9   N8      0.00   0.0  0
 QLD  CONST_25  N10  N11  N12  N8      0.00   0.0  0
 QLD  CONST_26  N12  N11  N10  C9      0.00   0.0  0
 QLD  CONST_27  N11  N12  N8   C9      0.00   0.0  0
 QLD  CONST_28  N12  N8   C9   N10     0.00   0.0  0
 QLD  CONST_29  N26  C25  C24  N23     0.00   0.0  0
 QLD  CONST_30  C25  N26  C22  N23     0.00   0.0  0
 QLD  CONST_31  C29  C28  C27  C25   180.00   0.0  0
 QLD  CONST_32  C31  C32  C27  C25   180.00   0.0  0
 QLD  CONST_35  C31  C32  C27  C28     0.00   0.0  0
 QLD  CONST_36  C31  C30  C29  C28     0.00   0.0  0
 QLD  CONST_37  C32  C27  C28  C29     0.00   0.0  0
 QLD  CONST_38  C32  C31  C30  C29     0.00   0.0  0
 QLD  CONST_41  N8   C7   C6   C13     0.00   0.0  0
 QLD  CONST_42  C2   C7   C6   C13   180.00   0.0  0
 QLD  CONST_43  C4   C5   C6   C13   180.00   0.0  0
 QLD  CONST_44  C2   C3   C4   CL1   180.00   0.0  0
 QLD  CONST_45  C6   C5   C4   CL1   180.00   0.0  0
 QLD  CONST_46  N33  C30  C29  C28   180.00   0.0  0
 QLD  CONST_47  N33  C30  C31  C32   180.00   0.0  0
 QLD  CONST_48  H60  N23  C22  C17     0.00   0.0  0
 QLD  CONST_49  H61  C24  N23  C22   180.00   0.0  0
 QLD  CONST_50  H63  C29  C28  C27   180.00   0.0  0
 QLD  CONST_51  H64  C31  C32  C27   180.00   0.0  0
 QLD  CONST_52  H48  C5   C4   C3    180.00   0.0  0
 QLD  CONST_53  H46  C2   C3   C4    180.00   0.0  0
 QLD  CONST_54  H47  C3   C4   C5    180.00   0.0  0
 QLD  CONST_55  H49  C9   N8   C7      0.00   0.0  0
 QLD  CONST_56  H62  C28  C27  C25     0.00   0.0  0
 QLD  CONST_58  C29  C30  N33  C34   180.00   0.0  0
 QLD  CONST_59  C31  C30  N33  C34     0.00   0.0  0
 QLD  CONST_60  H65  N33  C30  C29     0.00   0.0  0
 QLD  CONST_61  C14  C15  N21  C17   180.00   0.0  0
 QLD  CONST_62  O16  C15  N21  C17     0.00   0.0  0
 QLD  CONST_63  O35  C34  N33  C30     0.00   0.0  0
 QLD  CONST_64  O36  C34  N33  C30   180.00   0.0  0
 QLD  CONST_65  H59  N21  C15  C14     0.00   0.0  0
 QLD  Var_01    C38  C20  C19  C18  -159.48  30.0  1
 QLD  Var_02    C20  C19  C18  C17   136.12  30.0  1
 QLD  Var_03    C39  C38  C20  C19   103.72  30.0  1
 QLD  Var_04    C14  C13  C6   C5    -32.23  30.0  2
 QLD  Var_05    C6   C13  C14  C15   177.94   0.0  2
 QLD  Var_06    N21  C15  C14  C13   179.48  30.0  2
 QLD  Var_07    C44  C45  O43  C41   177.89  30.0  3
 QLD  Var_08    H66  C37  O36  C34    61.86  30.0  3
 QLD  Var_09    H75  C44  C45  O43   -62.31  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
 QLD  chir_01  C17  C18  N21  C22  positiv
 QLD  chir_02  C39  N40  C41  C38  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
 QLD  plan-1   C17  0.020
 QLD  plan-1   C22  0.020
 QLD  plan-1   C24  0.020
 QLD  plan-1   C27  0.020
 QLD  plan-1   N23  0.020
 QLD  plan-1   C25  0.020
 QLD  plan-1   N26  0.020
 QLD  plan-1   H61  0.020
 QLD  plan-1   H60  0.020
 QLD  plan-2   C39  0.020
 QLD  plan-2   C41  0.020
 QLD  plan-2   O42  0.020
 QLD  plan-2   O43  0.020
 QLD  plan-3   C34  0.020
 QLD  plan-3   N33  0.020
 QLD  plan-3   O35  0.020
 QLD  plan-3   O36  0.020
 QLD  plan-4   C27  0.020
 QLD  plan-4   C25  0.020
 QLD  plan-4   C28  0.020
 QLD  plan-4   C29  0.020
 QLD  plan-4   C30  0.020
 QLD  plan-4   C31  0.020
 QLD  plan-4   C32  0.020
 QLD  plan-4   N33  0.020
 QLD  plan-4   N40  0.020
 QLD  plan-4   H62  0.020
 QLD  plan-4   H63  0.020
 QLD  plan-4   H64  0.020
 QLD  plan-5   C7   0.020
 QLD  plan-5   N8   0.020
 QLD  plan-5   C9   0.020
 QLD  plan-5   N10  0.020
 QLD  plan-5   N11  0.020
 QLD  plan-5   N12  0.020
 QLD  plan-5   H49  0.020
 QLD  plan-6   C13  0.020
 QLD  plan-6   C2   0.020
 QLD  plan-6   C3   0.020
 QLD  plan-6   C4   0.020
 QLD  plan-6   C5   0.020
 QLD  plan-6   C6   0.020
 QLD  plan-6   C7   0.020
 QLD  plan-6   N8   0.020
 QLD  plan-6   H46  0.020
 QLD  plan-6   H47  0.020
 QLD  plan-6   H48  0.020
 QLD  plan-6   CL1  0.020
 QLD  plan-7   C17  0.020
 QLD  plan-7   C15  0.020
 QLD  plan-7   C14  0.020
 QLD  plan-7   O16  0.020
 QLD  plan-7   N21  0.020
 QLD  plan-7   H59  0.020
 QLD  plan-8   C34  0.020
 QLD  plan-8   C30  0.020
 QLD  plan-8   N33  0.020
 QLD  plan-8   H65  0.020
 QLD  plan-9   C32  0.020
 QLD  plan-9   C39  0.020
 QLD  plan-9   N40  0.020
 QLD  plan-9   H72  0.020
 QLD  plan-10  C13  0.020
 QLD  plan-10  C15  0.020
 QLD  plan-10  C6   0.020
 QLD  plan-10  C14  0.020
 QLD  plan-10  H50  0.020
 QLD  plan-10  H51  0.020

