# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 16:32:51 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCCc6ccccc6C5)C(=O)c4c3
#
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
 UNW  UNW  "6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one"
  ligand  68  38  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UNW
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
 UNW  C2   C   CR6   0  -0.201   9.0502   6.4374  45.5953
 UNW  C3   C   CR16  0   0.019  10.2715   5.9455  45.1525
 UNW  N4   N   N     0  -0.448  11.0249   6.5880  44.2895
 UNW  C5   C   CR6   0   0.600  10.5641   7.7732  43.8565
 UNW  C7   C   CH1   0  -0.067  10.9922   9.6671  42.3226
 UNW  C8   C   CH2   0  -0.468  12.2512  10.4254  41.9183
 UNW  C11  C   CH2   0  -0.183   9.8908  10.7185  40.3390
 UNW  C12  C   CH2   0  -0.455  10.1294   9.4151  41.0856
 UNW  C14  C   CR6   0   0.330   8.6341   7.6600  45.0752
 UNW  C15  C   CR6   0   0.044   7.3547   8.3035  45.4438
 UNW  C16  C   CR16  0  -0.266   7.3617   9.6331  45.8798
 UNW  C19  C   CH2   0  -0.276   3.5972  10.0054  46.4499
 UNW  C22  C   C     0   0.553   1.2811   8.0097  47.7232
 UNW  C25  C   CH2   0  -0.324  -0.2047   7.0814  49.3981
 UNW  C26  C   CH2   0  -0.424  -0.5708   8.0590  50.5047
 UNW  C27  C   CH2   0  -0.541  -1.8826   8.8098  50.2673
 UNW  C28  C   CR6   0   0.125  -1.8339   9.9025  49.2314
 UNW  C31  C   CR16  0  -0.263  -1.8586  11.9748  47.3423
 UNW  C35  C   CR5   0   0.555   3.5957   7.8009  45.6399
 UNW  C37  C   CR56  0  -0.059   4.9894   8.2879  45.6661
 UNW  C38  C   CR16  0  -0.326   6.1504   7.6178  45.3297
 UNW  CL1  CL  CL    0  -0.116   8.1566   5.5558  46.7793
 UNW  N6   N   NH1   0  -0.665  11.3559   8.4471  43.0076
 UNW  C9   C   CH2   0  -0.182  11.8832  11.6628  41.1129
 UNW  O10  O   O2    0  -0.477  11.1012  11.3494  39.9833
 UNW  N13  N   N     0  -0.475   9.4008   8.3185  44.2173
 UNW  C17  C   CR16  0  -0.307   6.1906  10.2856  46.2396
 UNW  C18  C   CR56  0   0.082   4.9986   9.5910  46.1329
 UNW  N20  N   NR5   0  -0.496   2.8301   8.8477  46.0392
 UNW  O23  O   O     0  -0.480   2.2657   7.7243  48.3851
 UNW  N24  N   NT    0  -0.443   0.0218   7.7212  48.1126
 UNW  C29  C   CR16  0  -0.321  -2.1361  11.2103  49.5993
 UNW  C30  C   CR16  0  -0.246  -2.1472  12.2431  48.6702
 UNW  C32  C   CR16  0  -0.304  -1.5477  10.6755  46.9623
 UNW  C33  C   CR6   0   0.107  -1.5229   9.6401  47.8900
 UNW  C34  C   CH2   0  -0.452  -1.1589   8.2462  47.4437
 UNW  O36  O   O     0  -0.467   3.1935   6.6967  45.3205
 UNW  H39  H   HCR6  0   0.289  10.6423   4.9951  45.5229
 UNW  H41  H   HCH1  0   0.245  10.4241  10.2869  43.0221
 UNW  H42  H   HCH2  0   0.232  12.8976   9.7769  41.3175
 UNW  H43  H   HCH2  0   0.248  12.8198  10.7245  42.8019
 UNW  H46  H   HCH2  0   0.198   9.2791  11.3897  40.9606
 UNW  H47  H   HCH2  0   0.237   9.3398  10.5371  39.4150
 UNW  H49  H   HCH2  0   0.242   9.1698   8.9789  41.3722
 UNW  H48  H   HCH2  0   0.227  10.6331   8.6969  40.4313
 UNW  H50  H   HCR6  0   0.266   8.3052  10.1587  45.9518
 UNW  H53  H   HCH2  0   0.274   3.4705  10.2112  47.5170
 UNW  H52  H   HCH2  0   0.276   3.2916  10.9003  45.9010
 UNW  H54  H   HCH2  0   0.303   0.9720   9.6759  46.3650
 UNW  H55  H   HCH2  0   0.298   0.9541   8.1084  45.5829
 UNW  H56  H   HCH2  0   0.263   0.6849   6.5196  49.6725
 UNW  H58  H   HCH2  0   0.243  -0.6666   7.4842  51.4289
 UNW  H59  H   HCH2  0   0.235   0.2456   8.7688  50.6607
 UNW  H61  H   HCH2  0   0.259  -2.2063   9.2488  51.2127
 UNW  H60  H   HCH2  0   0.245  -2.6583   8.0833  49.9964
 UNW  H64  H   HCR6  0   0.253  -1.8701  12.7676  46.6057
 UNW  H68  H   HCR6  0   0.266   6.1145   6.5982  44.9675
 UNW  H40  H   HNH1  0   0.392  12.1746   7.9529  42.6873
 UNW  H45  H   HCH2  0   0.238  12.7833  12.1624  40.7514
 UNW  H44  H   HCH2  0   0.198  11.3515  12.3755  41.7613
 UNW  H51  H   HCR6  0   0.264   6.2206  11.3080  46.5932
 UNW  H62  H   HCR6  0   0.247  -2.3747  11.4242  50.6347
 UNW  H63  H   HCR6  0   0.252  -2.3854  13.2506  48.9862
 UNW  H65  H   HCR6  0   0.255  -1.3228  10.4631  45.9230
 UNW  H67  H   HCH2  0   0.284  -1.9784   7.5541  47.6546
 UNW  H66  H   HCH2  0   0.288  -1.0264   8.2219  46.3624
 UNW  C21  C   CH2   0  -0.446   1.4476   8.6934  46.3619
 UNW  H57  H   HCH2  0   0.246  -1.0146   6.3585  49.2658

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
 UNW  O10  C11  single    1.410  0.020  1.410
 UNW  O10  C9   single    1.409  0.020  1.409
 UNW  C11  C12  single    1.521  0.020  1.521
 UNW  C12  C7   single    1.529  0.020  1.529
 UNW  C9   C8   single    1.522  0.020  1.522
 UNW  C8   C7   single    1.524  0.020  1.524
 UNW  C7   N6   single    1.446  0.020  1.446
 UNW  N6   C5   single    1.342  0.020  1.342
 UNW  C5   N13  aromatic  1.334  0.020  1.334
 UNW  C5   N4   aromatic  1.343  0.020  1.343
 UNW  N13  C14  aromatic  1.326  0.020  1.326
 UNW  N4   C3   aromatic  1.314  0.020  1.314
 UNW  C14  C15  single    1.479  0.020  1.479
 UNW  C14  C2   aromatic  1.392  0.020  1.392
 UNW  C3   C2   aromatic  1.389  0.020  1.389
 UNW  C15  C38  aromatic  1.391  0.020  1.391
 UNW  C15  C16  aromatic  1.399  0.020  1.399
 UNW  C38  C37  aromatic  1.382  0.020  1.382
 UNW  C2   CL1  single    1.726  0.020  1.726
 UNW  C16  C17  aromatic  1.388  0.020  1.388
 UNW  O36  C35  double    1.218  0.020  1.218
 UNW  C37  C35  single    1.477  0.020  1.477
 UNW  C37  C18  aromatic  1.384  0.020  1.384
 UNW  C35  N20  single    1.357  0.020  1.357
 UNW  C17  C18  aromatic  1.384  0.020  1.384
 UNW  C18  C19  single    1.495  0.020  1.495
 UNW  N20  C19  single    1.448  0.020  1.448
 UNW  N20  C21  single    1.428  0.020  1.428
 UNW  C21  C22  single    1.532  0.020  1.532
 UNW  C32  C31  aromatic  1.389  0.020  1.389
 UNW  C32  C33  aromatic  1.390  0.020  1.390
 UNW  C34  C33  single    1.508  0.020  1.508
 UNW  C34  N24  single    1.455  0.020  1.455
 UNW  C31  C30  aromatic  1.385  0.020  1.385
 UNW  C22  N24  single    1.349  0.020  1.349
 UNW  C22  O23  double    1.220  0.020  1.220
 UNW  C33  C28  aromatic  1.402  0.020  1.402
 UNW  N24  C25  single    1.454  0.020  1.454
 UNW  C30  C29  aromatic  1.389  0.020  1.389
 UNW  C28  C29  aromatic  1.392  0.020  1.392
 UNW  C28  C27  single    1.507  0.020  1.507
 UNW  C25  C26  single    1.521  0.020  1.521
 UNW  C27  C26  single    1.530  0.020  1.530
 UNW  C3   H39  single    0.930  0.020  1.080
 UNW  C7   H41  single    0.970  0.020  1.090
 UNW  C8   H42  single    0.970  0.020  1.090
 UNW  C8   H43  single    0.970  0.020  1.090
 UNW  C11  H46  single    0.970  0.020  1.090
 UNW  C11  H47  single    0.970  0.020  1.090
 UNW  C12  H49  single    0.970  0.020  1.090
 UNW  C12  H48  single    0.970  0.020  1.090
 UNW  C16  H50  single    0.930  0.020  1.080
 UNW  C19  H53  single    0.970  0.020  1.090
 UNW  C19  H52  single    0.970  0.020  1.090
 UNW  C21  H54  single    0.970  0.020  1.090
 UNW  C21  H55  single    0.970  0.020  1.090
 UNW  C25  H57  single    0.970  0.020  1.090
 UNW  C25  H56  single    0.970  0.020  1.090
 UNW  C26  H58  single    0.970  0.020  1.090
 UNW  C26  H59  single    0.970  0.020  1.090
 UNW  C27  H61  single    0.970  0.020  1.090
 UNW  C27  H60  single    0.970  0.020  1.090
 UNW  C31  H64  single    0.930  0.020  1.080
 UNW  C38  H68  single    0.930  0.020  1.080
 UNW  N6   H40  single    0.860  0.020  1.020
 UNW  C9   H45  single    0.970  0.020  1.090
 UNW  C9   H44  single    0.970  0.020  1.090
 UNW  C17  H51  single    0.930  0.020  1.080
 UNW  C29  H62  single    0.930  0.020  1.080
 UNW  C30  H63  single    0.930  0.020  1.080
 UNW  C32  H65  single    0.930  0.020  1.080
 UNW  C34  H67  single    0.970  0.020  1.090
 UNW  C34  H66  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
 UNW  CL1  C2   C14  123.38  3.000
 UNW  CL1  C2   C3   119.54  3.000
 UNW  C14  C2   C3   117.04  3.000
 UNW  H39  C3   N4   117.17  3.000
 UNW  H39  C3   C2   120.11  3.000
 UNW  N4   C3   C2   122.72  3.000
 UNW  C5   N4   C3   116.52  3.000
 UNW  N13  C5   N6   118.69  3.000
 UNW  N13  C5   N4   124.92  3.000
 UNW  N6   C5   N4   116.38  3.000
 UNW  H41  C7   N6   107.81  3.000
 UNW  H41  C7   C12  108.52  3.000
 UNW  N6   C7   C12  112.72  3.000
 UNW  H41  C7   C8   108.47  3.000
 UNW  N6   C7   C8   109.74  3.000
 UNW  C12  C7   C8   109.48  3.000
 UNW  H43  C8   H42  107.38  3.000
 UNW  H43  C8   C9   109.35  3.000
 UNW  H42  C8   C9   109.51  3.000
 UNW  H43  C8   C7   110.58  3.000
 UNW  H42  C8   C7   109.78  3.000
 UNW  C9   C8   C7   110.19  3.000
 UNW  H47  C11  H46  107.40  3.000
 UNW  H47  C11  O10  107.10  3.000
 UNW  H46  C11  O10  110.28  3.000
 UNW  H47  C11  C12  110.64  3.000
 UNW  H46  C11  C12  109.43  3.000
 UNW  O10  C11  C12  111.87  3.000
 UNW  H48  C12  H49  107.40  3.000
 UNW  H48  C12  C11  109.95  3.000
 UNW  H49  C12  C11  109.46  3.000
 UNW  H48  C12  C7   109.40  3.000
 UNW  H49  C12  C7   110.44  3.000
 UNW  C11  C12  C7   110.14  3.000
 UNW  N13  C14  C15  116.46  3.000
 UNW  C15  C14  C2   123.20  3.000
 UNW  N13  C14  C2   120.34  3.000
 UNW  C38  C15  C16  119.90  3.000
 UNW  C16  C15  C14  119.14  3.000
 UNW  C38  C15  C14  120.95  3.000
 UNW  H50  C16  C17  119.34  3.000
 UNW  H50  C16  C15  119.11  3.000
 UNW  C17  C16  C15  121.55  3.000
 UNW  H52  C19  H53  107.66  3.000
 UNW  H52  C19  N20  111.34  3.000
 UNW  H53  C19  N20  111.44  3.000
 UNW  H52  C19  C18  112.48  3.000
 UNW  H53  C19  C18  111.56  3.000
 UNW  N20  C19  C18  102.40  3.000
 UNW  N24  C22  O23  123.13  3.000
 UNW  O23  C22  C21  119.90  3.000
 UNW  N24  C22  C21  116.95  3.000
 UNW  H56  C25  H57  107.15  3.000
 UNW  H56  C25  N24  108.85  3.000
 UNW  H57  C25  N24  107.42  3.000
 UNW  H56  C25  C26  110.21  3.000
 UNW  H57  C25  C26  109.54  3.000
 UNW  N24  C25  C26  113.45  3.000
 UNW  H59  C26  H58  106.64  3.000
 UNW  H59  C26  C27  110.12  3.000
 UNW  H58  C26  C27  108.31  3.000
 UNW  H59  C26  C25  109.96  3.000
 UNW  H58  C26  C25  107.36  3.000
 UNW  C27  C26  C25  114.14  3.000
 UNW  H60  C27  H61  105.71  3.000
 UNW  H60  C27  C28  109.48  3.000
 UNW  H61  C27  C28  108.27  3.000
 UNW  H60  C27  C26  108.64  3.000
 UNW  H61  C27  C26  108.50  3.000
 UNW  C28  C27  C26  115.78  3.000
 UNW  C33  C28  C29  118.49  3.000
 UNW  C29  C28  C27  119.52  3.000
 UNW  C33  C28  C27  121.97  3.000
 UNW  H64  C31  C32  120.09  3.000
 UNW  H64  C31  C30  120.56  3.000
 UNW  C32  C31  C30  119.35  3.000
 UNW  O36  C35  N20  126.18  3.000
 UNW  N20  C35  C37  105.83  3.000
 UNW  O36  C35  C37  127.98  3.000
 UNW  C18  C37  C38  122.21  3.000
 UNW  C18  C37  C35  108.83  3.000
 UNW  C38  C37  C35  128.95  3.000
 UNW  H68  C38  C37  120.68  3.000
 UNW  H68  C38  C15  121.37  3.000
 UNW  C37  C38  C15  117.94  3.000
 UNW  H40  N6   C7   117.86  3.000
 UNW  H40  N6   C5   115.70  3.000
 UNW  C7   N6   C5   125.09  3.000
 UNW  H44  C9   H45  107.29  3.000
 UNW  H44  C9   O10  110.38  3.000
 UNW  H45  C9   O10  107.10  3.000
 UNW  H44  C9   C8   109.37  3.000
 UNW  H45  C9   C8   110.38  3.000
 UNW  O10  C9   C8   112.19  3.000
 UNW  C9   O10  C11  111.93  3.000
 UNW  C14  N13  C5   118.43  3.000
 UNW  H51  C17  C18  121.55  3.000
 UNW  H51  C17  C16  120.36  3.000
 UNW  C18  C17  C16  118.09  3.000
 UNW  C17  C18  C37  120.28  3.000
 UNW  C17  C18  C19  130.68  3.000
 UNW  C37  C18  C19  109.04  3.000
 UNW  C35  N20  C21  121.96  3.000
 UNW  C21  N20  C19  122.35  3.000
 UNW  C35  N20  C19  113.66  3.000
 UNW  C34  N24  C25  116.03  3.000
 UNW  C25  N24  C22  119.65  3.000
 UNW  C34  N24  C22  123.20  3.000
 UNW  H62  C29  C30  119.36  3.000
 UNW  H62  C29  C28  119.07  3.000
 UNW  C30  C29  C28  121.57  3.000
 UNW  H63  C30  C29  119.90  3.000
 UNW  H63  C30  C31  120.40  3.000
 UNW  C29  C30  C31  119.70  3.000
 UNW  H65  C32  C33  119.34  3.000
 UNW  H65  C32  C31  119.46  3.000
 UNW  C33  C32  C31  121.20  3.000
 UNW  C34  C33  C32  119.68  3.000
 UNW  C34  C33  C28  120.64  3.000
 UNW  C32  C33  C28  119.68  3.000
 UNW  H66  C34  H67  105.57  3.000
 UNW  H66  C34  C33  110.09  3.000
 UNW  H67  C34  C33  110.31  3.000
 UNW  H66  C34  N24  110.45  3.000
 UNW  H67  C34  N24  106.94  3.000
 UNW  C33  C34  N24  113.16  3.000
 UNW  H55  C21  H54  106.69  3.000
 UNW  H55  C21  N20  109.53  3.000
 UNW  H54  C21  N20  108.98  3.000
 UNW  H55  C21  C22  110.21  3.000
 UNW  H54  C21  C22  110.59  3.000
 UNW  N20  C21  C22  110.74  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
 UNW  CONST_01  C5   N13  C14  C2      0.00   0.0  0
 UNW  CONST_04  C5   N4   C3   C2      0.00   0.0  0
 UNW  CONST_05  N13  C5   N4   C3      0.00   0.0  0
 UNW  CONST_06  N13  C14  C2   C3      0.00   0.0  0
 UNW  CONST_07  C15  C14  C2   C3    180.00   0.0  0
 UNW  CONST_08  C14  N13  C5   N4      0.00   0.0  0
 UNW  CONST_09  C14  C2   C3   N4      0.00   0.0  0
 UNW  CONST_10  C15  C14  N13  C5    180.00   0.0  0
 UNW  CONST_11  C37  C38  C15  C14   180.00   0.0  0
 UNW  CONST_12  C17  C16  C15  C14   180.00   0.0  0
 UNW  CONST_13  C18  C37  C38  C15     0.00   0.0  0
 UNW  CONST_14  C18  C17  C16  C15     0.00   0.0  0
 UNW  CONST_16  C37  C38  C15  C16     0.00   0.0  0
 UNW  CONST_17  C37  C18  C17  C16     0.00   0.0  0
 UNW  CONST_18  C31  C30  C29  C28     0.00   0.0  0
 UNW  CONST_20  C17  C16  C15  C38     0.00   0.0  0
 UNW  CONST_21  C17  C18  C37  C38     0.00   0.0  0
 UNW  CONST_22  C32  C31  C30  C29     0.00   0.0  0
 UNW  CONST_23  C33  C32  C31  C30     0.00   0.0  0
 UNW  CONST_24  C37  C35  N20  C19     0.00   0.0  0
 UNW  CONST_25  N6   C5   N4   C3    180.00   0.0  0
 UNW  CONST_26  CL1  C2   C3   N4    180.00   0.0  0
 UNW  CONST_27  N6   C5   N13  C14   180.00   0.0  0
 UNW  CONST_28  CL1  C2   C14  C15     0.00   0.0  0
 UNW  CONST_29  N13  C14  C2   CL1   180.00   0.0  0
 UNW  CONST_30  C7   N6   C5   N4    180.00   0.0  0
 UNW  CONST_31  N13  C5   N6   C7      0.00   0.0  0
 UNW  CONST_32  O36  C35  N20  C19   180.00   0.0  0
 UNW  CONST_33  C37  C35  N20  C21   180.00   0.0  0
 UNW  CONST_34  H39  C3   N4   C5    180.00   0.0  0
 UNW  CONST_35  H68  C38  C15  C14     0.00   0.0  0
 UNW  CONST_36  H50  C16  C15  C14     0.00   0.0  0
 UNW  CONST_37  H39  C3   C2   C14   180.00   0.0  0
 UNW  CONST_38  H51  C17  C16  C15   180.00   0.0  0
 UNW  CONST_39  H68  C38  C15  C16   180.00   0.0  0
 UNW  CONST_40  H51  C17  C18  C19     0.00   0.0  0
 UNW  CONST_41  H63  C30  C29  C28   180.00   0.0  0
 UNW  CONST_42  H62  C29  C30  C31   180.00   0.0  0
 UNW  CONST_43  H68  C38  C37  C35     0.00   0.0  0
 UNW  CONST_44  H51  C17  C18  C37   180.00   0.0  0
 UNW  CONST_45  H50  C16  C15  C38   180.00   0.0  0
 UNW  CONST_46  H68  C38  C37  C18   180.00   0.0  0
 UNW  CONST_47  H50  C16  C17  C18   180.00   0.0  0
 UNW  CONST_48  H64  C31  C30  C29   180.00   0.0  0
 UNW  CONST_49  H65  C32  C31  C30   180.00   0.0  0
 UNW  CONST_50  H63  C30  C31  C32   180.00   0.0  0
 UNW  CONST_51  H64  C31  C32  C33   180.00   0.0  0
 UNW  CONST_52  O36  C35  N20  C21     0.00   0.0  0
 UNW  CONST_53  H40  N6   C5   N4      0.00   0.0  0
 UNW  CONST_54  H40  N6   C5   N13   180.00   0.0  0
 UNW  Var_01    O10  C11  C12  C7     56.40  30.0  1
 UNW  Var_02    O10  C9   C8   C7    -55.94  30.0  1
 UNW  Var_03    C11  O10  C9   C8     59.90  30.0  1
 UNW  Var_04    C9   O10  C11  C12   -60.10  30.0  1
 UNW  Var_05    H46  C11  C12  C7    -66.12  30.0  1
 UNW  Var_06    H47  C11  C12  C7    175.73  30.0  1
 UNW  Var_07    H45  C9   C8   C7   -175.30  30.0  1
 UNW  Var_08    H44  C9   C8   C7     66.88  30.0  1
 UNW  Var_09    H45  C9   O10  C11  -178.83  30.0  1
 UNW  Var_10    H44  C9   O10  C11   -62.35  30.0  1
 UNW  Var_11    H53  C19  N20  C35  -114.29  30.0  1
 UNW  Var_12    H52  C19  N20  C35   125.49  30.0  1
 UNW  Var_13    H53  C19  C18  C37   115.99  30.0  1
 UNW  Var_14    H52  C19  C18  C37  -122.92  30.0  1
 UNW  Var_15    H46  C11  O10  C9     61.93  30.0  1
 UNW  Var_16    H47  C11  O10  C9    178.50  30.0  1
 UNW  Var_17    H49  C12  C11  O10   178.01  30.0  1
 UNW  Var_18    H48  C12  C11  O10   -64.23  30.0  1
 UNW  Var_19    H42  C8   C9   O10    64.92  30.0  1
 UNW  Var_20    H43  C8   C9   O10  -177.68  30.0  1
 UNW  Var_21    H53  C19  C18  C17   -63.99  30.0  1
 UNW  Var_22    H52  C19  C18  C17    57.11  30.0  1
 UNW  Var_23    C22  C21  N20  C19   -88.03  30.0  3
 UNW  Var_24    C35  N20  C21  C22    74.73  30.0  3
 UNW  Var_25    N24  C22  C21  N20  -175.75  30.0  3
 UNW  Var_26    H54  C21  N20  C19    33.84  30.0  3
 UNW  Var_27    H55  C21  N20  C19   150.21  30.0  3
 UNW  Var_28    H53  C19  N20  C21    49.77  30.0  1
 UNW  Var_29    H52  C19  N20  C21   -70.44  30.0  1
 UNW  Var_30    H54  C21  N20  C35  -163.40  30.0  3
 UNW  Var_31    H55  C21  N20  C35   -47.03  30.0  3
 UNW  Var_32    O23  C22  C21  N20     2.57  30.0  3
 UNW  Var_33    H54  C21  C22  N24    63.34  30.0  1
 UNW  Var_34    H55  C21  C22  N24   -54.39  30.0  1
 UNW  Var_35    H54  C21  C22  O23  -118.34  30.0  1
 UNW  Var_36    H55  C21  C22  O23   123.93  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
 UNW  chir_01  C7  C12  C8  N6  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
 UNW  plan-1  C2   0.020
 UNW  plan-1  C3   0.020
 UNW  plan-1  N4   0.020
 UNW  plan-1  C5   0.020
 UNW  plan-1  C14  0.020
 UNW  plan-1  C15  0.020
 UNW  plan-1  CL1  0.020
 UNW  plan-1  N6   0.020
 UNW  plan-1  N13  0.020
 UNW  plan-1  H39  0.020
 UNW  plan-2  C27  0.020
 UNW  plan-2  C28  0.020
 UNW  plan-2  C31  0.020
 UNW  plan-2  C29  0.020
 UNW  plan-2  C30  0.020
 UNW  plan-2  C32  0.020
 UNW  plan-2  C33  0.020
 UNW  plan-2  C34  0.020
 UNW  plan-2  H64  0.020
 UNW  plan-2  H62  0.020
 UNW  plan-2  H63  0.020
 UNW  plan-2  H65  0.020
 UNW  plan-3  C22  0.020
 UNW  plan-3  C25  0.020
 UNW  plan-3  O23  0.020
 UNW  plan-3  N24  0.020
 UNW  plan-3  C34  0.020
 UNW  plan-3  C21  0.020
 UNW  plan-4  C5   0.020
 UNW  plan-4  C7   0.020
 UNW  plan-4  N6   0.020
 UNW  plan-4  H40  0.020
 UNW  plan-5  C14  0.020
 UNW  plan-5  C15  0.020
 UNW  plan-5  C16  0.020
 UNW  plan-5  C19  0.020
 UNW  plan-5  C35  0.020
 UNW  plan-5  C37  0.020
 UNW  plan-5  C38  0.020
 UNW  plan-5  C17  0.020
 UNW  plan-5  C18  0.020
 UNW  plan-5  N20  0.020
 UNW  plan-5  O36  0.020
 UNW  plan-5  H50  0.020
 UNW  plan-5  H68  0.020
 UNW  plan-5  H51  0.020
 UNW  plan-5  C21  0.020

