# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 22:17:55 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O
#
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
 H6L  H6L  "~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide"
  ligand  75  38  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H6L
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
 H6L  C26  C  C      0   0.535   -7.7733  17.1399  39.9800
 H6L  O36  O  O      0  -0.465   -7.5052  17.8251  40.9537
 H6L  C27  C  CR6    0  -0.024   -6.7870  16.9801  38.8612
 H6L  C28  C  CR16   0  -0.277   -6.6592  15.7932  38.1446
 H6L  C29  C  CR16   0  -0.250   -5.7267  15.6817  37.1275
 H6L  C30  C  CR6    0   0.252   -4.9313  16.7764  36.8303
 H6L  C34  C  CR16   0  -0.253   -5.0322  17.9660  37.5364
 H6L  C35  C  CR16   0  -0.264   -5.9556  18.0554  38.5616
 H6L  N31  N  N      1   0.328   -3.9594  16.6747  35.7475
 H6L  O32  O  O     -1  -0.369   -3.8705  15.6214  35.1640
 H6L  O33  O  O      0  -0.369   -3.2961  17.6507  35.4913
 H6L  N25  N  NH1    0  -0.636   -8.9397  16.4993  39.8034
 H6L  C21  C  CH1    0  -0.198  -10.0345  16.5273  40.7456
 H6L  C20  C  C      0   0.585  -10.3569  15.0818  41.1129
 H6L  O37  O  O      0  -0.481  -10.4972  14.2339  40.2427
 H6L  C22  C  CH1    0  -0.243  -11.2660  17.2333  40.1478
 H6L  C24  C  CH3    0  -0.654  -10.9254  18.6681  39.7633
 H6L  C23  C  CH3    0  -0.680  -12.4415  17.2064  41.1180
 H6L  N19  N  NH1    0  -0.631  -10.4628  14.8073  42.4196
 H6L  C14  C  CH1    0  -0.209  -10.8094  13.4882  42.8923
 H6L  C13  C  C      0   0.582  -12.2604  13.1633  42.5334
 H6L  O38  O  O      0  -0.475  -13.1597  13.9576  42.7510
 H6L  C15  C  CH2    0  -0.443  -10.6464  13.4019  44.4095
 H6L  C16  C  CH1    0  -0.239   -9.2213  13.6018  44.9304
 H6L  C17  C  CH3    0  -0.661   -8.2520  12.5645  44.3746
 H6L  C18  C  CH3    0  -0.650   -9.2365  13.5617  46.4557
 H6L  C07  C  CH2    0  -0.476  -14.1365  14.6062  38.4337
 H6L  C03  C  CH1    0  -0.228  -13.7340  11.4253  41.5904
 H6L  C06  C  CH2    0  -0.453  -14.4605  13.4818  39.4014
 H6L  C10  C  C      0   0.565  -13.3162  11.9195  37.7672
 H6L  C04  C  CH2    0  -0.423  -13.7773  11.1224  40.0961
 H6L  C02  C  C1     0   0.195  -14.0846  10.2282  42.4507
 H6L  C05  C  CH1    0  -0.403  -13.4653  12.3376  39.2248
 H6L  C08  C  CH2    0  -0.257  -14.2795  14.1154  37.0088
 H6L  N12  N  NH1    0  -0.635  -12.4519  11.9351  42.0178
 H6L  N09  N  NH1    0  -0.631  -13.6295  12.8304  36.8282
 H6L  H12  H  HCR6   0   0.282   -7.2682  14.9309  38.3831
 H6L  H32  H  HCR6   0   0.303   -5.6337  14.7529  36.5844
 H6L  H33  H  HCR6   0   0.302   -4.4051  18.8131  37.3004
 H6L  H34  H  HCR6   0   0.280   -6.0349  18.9768  39.1217
 H6L  H37  H  HNH1   0   0.410   -9.1143  16.0231  38.9314
 H6L  H7   H  HCH1   0   0.279   -9.7034  17.0833  41.6249
 H6L  H8   H  HCH1   0   0.240  -11.5505  16.6882  39.2405
 H6L  H9   H  HCH3   0   0.237  -11.8013  19.1625  39.3422
 H6L  H10  H  HCH3   0   0.221  -10.6084  19.2428  40.6364
 H6L  H11  H  HCH3   0   0.234  -10.1322  18.7206  39.0178
 H6L  H29  H  HCH3   0   0.244  -12.7784  16.1958  41.3471
 H6L  H30  H  HCH3   0   0.224  -12.1811  17.6953  42.0597
 H6L  H31  H  HCH3   0   0.237  -13.2902  17.7419  40.6921
 H6L  H36  H  HNH1   0   0.412  -10.4077  15.5611  43.0875
 H6L  H24  H  HCH1   0   0.278  -10.1461  12.7626  42.4144
 H6L  H2   H  HCH2   0   0.247  -11.3128  14.1354  44.8745
 H6L  H3   H  HCH2   0   0.249  -11.0012  12.4164  44.7279
 H6L  H25  H  HCH1   0   0.225   -8.8671  14.5944  44.6303
 H6L  H4   H  HCH3   0   0.232   -7.2609  12.6885  44.8131
 H6L  H5   H  HCH3   0   0.217   -8.5919  11.5516  44.6040
 H6L  H6   H  HCH3   0   0.231   -8.1362  12.6407  43.2926
 H6L  H26  H  HCH3   0   0.226   -9.9087  14.3158  46.8688
 H6L  H27  H  HCH3   0   0.216   -9.5675  12.5860  46.8191
 H6L  H28  H  HCH3   0   0.229   -8.2413  13.7462  46.8628
 H6L  H20  H  HCH2   0   0.239  -13.1168  14.9591  38.6134
 H6L  H21  H  HCH2   0   0.248  -14.8002  15.4587  38.5832
 H6L  H14  H  HCH1   0   0.301  -14.4786  12.1863  41.8504
 H6L  H18  H  HCH2   0   0.254  -14.4245  13.8542  40.4252
 H6L  H19  H  HCH2   0   0.229  -15.4809  13.1209  39.2315
 H6L  H15  H  HCH2   0   0.247  -14.7698  10.7378  39.8493
 H6L  H16  H  HCH2   0   0.251  -13.0669  10.3233  39.8785
 H6L  H13  H  H      0   0.209  -13.8271  10.3600  43.5181
 H6L  H17  H  HCH1   0   0.285  -12.4753  12.7202  39.5044
 H6L  H22  H  HCH2   0   0.249  -13.8396  14.8258  36.3073
 H6L  H23  H  HCH2   0   0.231  -15.3409  14.0303  36.7540
 H6L  H1   H  HNH1   0   0.409  -11.6397  11.3760  41.8022
 H6L  H35  H  HNH1   0   0.388  -13.5188  12.5149  35.8753
 H6L  O01  O  O      0  -0.359  -14.6036   9.2219  42.0473
 H6L  O11  O  O      0  -0.499  -12.8780  10.8177  37.4566

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
 H6L  O32  N31  single    1.207  0.020  1.207
 H6L  N31  O33  double    1.208  0.020  1.208
 H6L  N31  C30  single    1.459  0.020  1.459
 H6L  N09  C08  single    1.451  0.020  1.451
 H6L  N09  C10  single    1.345  0.020  1.345
 H6L  C08  C07  single    1.514  0.020  1.514
 H6L  C30  C29  aromatic  1.385  0.020  1.385
 H6L  C30  C34  aromatic  1.387  0.020  1.387
 H6L  C29  C28  aromatic  1.384  0.020  1.384
 H6L  O11  C10  double    1.226  0.020  1.226
 H6L  C34  C35  aromatic  1.383  0.020  1.383
 H6L  C10  C05  single    1.524  0.020  1.524
 H6L  C28  C27  aromatic  1.392  0.020  1.392
 H6L  C07  C06  single    1.518  0.020  1.518
 H6L  C24  C22  single    1.524  0.020  1.524
 H6L  C35  C27  aromatic  1.392  0.020  1.392
 H6L  C27  C26  single    1.500  0.020  1.500
 H6L  N25  C26  single    1.342  0.020  1.342
 H6L  N25  C21  single    1.445  0.020  1.445
 H6L  C05  C06  single    1.527  0.020  1.527
 H6L  C05  C04  single    1.527  0.020  1.527
 H6L  C22  C21  single    1.540  0.020  1.540
 H6L  C22  C23  single    1.524  0.020  1.524
 H6L  C26  O36  double    1.221  0.020  1.221
 H6L  O37  C20  double    1.223  0.020  1.223
 H6L  C21  C20  single    1.526  0.020  1.526
 H6L  C04  C03  single    1.525  0.020  1.525
 H6L  C20  N19  single    1.339  0.020  1.339
 H6L  C03  N12  single    1.444  0.020  1.444
 H6L  C03  C02  single    1.515  0.020  1.515
 H6L  N12  C13  single    1.346  0.020  1.346
 H6L  N19  C14  single    1.443  0.020  1.443
 H6L  C13  O38  double    1.219  0.020  1.219
 H6L  C13  C14  single    1.530  0.020  1.530
 H6L  C02  O01  double    1.202  0.020  1.202
 H6L  C14  C15  single    1.528  0.020  1.528
 H6L  C17  C16  single    1.525  0.020  1.525
 H6L  C15  C16  single    1.531  0.020  1.531
 H6L  C16  C18  single    1.526  0.020  1.526
 H6L  N12  H1   single    0.860  0.020  1.020
 H6L  C15  H2   single    0.970  0.020  1.090
 H6L  C15  H3   single    0.970  0.020  1.090
 H6L  C17  H4   single    0.970  0.020  1.090
 H6L  C17  H5   single    0.970  0.020  1.090
 H6L  C17  H6   single    0.970  0.020  1.090
 H6L  C21  H7   single    0.970  0.020  1.090
 H6L  C22  H8   single    0.970  0.020  1.090
 H6L  C24  H9   single    0.970  0.020  1.090
 H6L  C24  H10  single    0.970  0.020  1.090
 H6L  C24  H11  single    0.970  0.020  1.090
 H6L  C28  H12  single    0.930  0.020  1.080
 H6L  C02  H13  single    0.930  0.020  1.080
 H6L  C03  H14  single    0.970  0.020  1.090
 H6L  C04  H15  single    0.970  0.020  1.090
 H6L  C04  H16  single    0.970  0.020  1.090
 H6L  C05  H17  single    0.970  0.020  1.090
 H6L  C06  H18  single    0.970  0.020  1.090
 H6L  C06  H19  single    0.970  0.020  1.090
 H6L  C07  H20  single    0.970  0.020  1.090
 H6L  C07  H21  single    0.970  0.020  1.090
 H6L  C08  H22  single    0.970  0.020  1.090
 H6L  C08  H23  single    0.970  0.020  1.090
 H6L  C14  H24  single    0.970  0.020  1.090
 H6L  C16  H25  single    0.970  0.020  1.090
 H6L  C18  H26  single    0.970  0.020  1.090
 H6L  C18  H27  single    0.970  0.020  1.090
 H6L  C18  H28  single    0.970  0.020  1.090
 H6L  C23  H29  single    0.970  0.020  1.090
 H6L  C23  H30  single    0.970  0.020  1.090
 H6L  C23  H31  single    0.970  0.020  1.090
 H6L  C29  H32  single    0.930  0.020  1.080
 H6L  C34  H33  single    0.930  0.020  1.080
 H6L  C35  H34  single    0.930  0.020  1.080
 H6L  N09  H35  single    0.860  0.020  1.020
 H6L  N19  H36  single    0.860  0.020  1.020
 H6L  N25  H37  single    0.860  0.020  1.020

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
 H6L  N25  C26  C27  114.99  3.000
 H6L  N25  C26  O36  124.31  3.000
 H6L  C27  C26  O36  120.69  3.000
 H6L  C35  C27  C28  119.53  3.000
 H6L  C35  C27  C26  118.10  3.000
 H6L  C28  C27  C26  122.35  3.000
 H6L  H12  C28  C29  118.47  3.000
 H6L  H12  C28  C27  120.94  3.000
 H6L  C29  C28  C27  120.57  3.000
 H6L  H32  C29  C30  121.48  3.000
 H6L  H32  C29  C28  119.78  3.000
 H6L  C30  C29  C28  118.73  3.000
 H6L  N31  C30  C34  119.09  3.000
 H6L  C34  C30  C29  121.78  3.000
 H6L  N31  C30  C29  119.13  3.000
 H6L  H33  C34  C35  119.94  3.000
 H6L  H33  C34  C30  121.28  3.000
 H6L  C35  C34  C30  118.78  3.000
 H6L  H34  C35  C34  119.22  3.000
 H6L  H34  C35  C27  120.20  3.000
 H6L  C34  C35  C27  120.57  3.000
 H6L  O33  N31  O32  124.20  3.000
 H6L  O33  N31  C30  117.85  3.000
 H6L  O32  N31  C30  117.95  3.000
 H6L  H37  N25  C21  116.21  3.000
 H6L  H37  N25  C26  119.30  3.000
 H6L  C21  N25  C26  124.30  3.000
 H6L  H7   C21  C22  108.76  3.000
 H6L  H7   C21  C20  110.66  3.000
 H6L  C22  C21  C20  111.02  3.000
 H6L  H7   C21  N25  107.77  3.000
 H6L  C20  C21  N25  107.38  3.000
 H6L  C22  C21  N25  111.20  3.000
 H6L  N19  C20  O37  122.89  3.000
 H6L  N19  C20  C21  116.46  3.000
 H6L  O37  C20  C21  120.65  3.000
 H6L  H8   C22  C23  108.54  3.000
 H6L  H8   C22  C24  108.51  3.000
 H6L  C23  C22  C24  110.46  3.000
 H6L  H8   C22  C21  107.51  3.000
 H6L  C23  C22  C21  111.18  3.000
 H6L  C24  C22  C21  110.53  3.000
 H6L  H11  C24  H10  108.07  3.000
 H6L  H11  C24  H9   107.37  3.000
 H6L  H10  C24  H9   107.65  3.000
 H6L  H11  C24  C22  112.37  3.000
 H6L  H10  C24  C22  111.01  3.000
 H6L  H9   C24  C22  110.17  3.000
 H6L  H31  C23  H30  107.60  3.000
 H6L  H31  C23  H29  107.28  3.000
 H6L  H30  C23  H29  107.91  3.000
 H6L  H31  C23  C22  110.06  3.000
 H6L  H30  C23  C22  110.91  3.000
 H6L  H29  C23  C22  112.87  3.000
 H6L  H36  N19  C14  118.64  3.000
 H6L  H36  N19  C20  119.24  3.000
 H6L  C14  N19  C20  121.72  3.000
 H6L  H24  C14  C15  109.38  3.000
 H6L  H24  C14  C13  109.40  3.000
 H6L  C15  C14  C13  108.78  3.000
 H6L  H24  C14  N19  108.53  3.000
 H6L  C15  C14  N19  110.55  3.000
 H6L  C13  C14  N19  110.18  3.000
 H6L  N12  C13  O38  123.91  3.000
 H6L  O38  C13  C14  121.29  3.000
 H6L  N12  C13  C14  114.75  3.000
 H6L  H3   C15  H2   106.40  3.000
 H6L  H3   C15  C16  108.69  3.000
 H6L  H2   C15  C16  109.55  3.000
 H6L  H3   C15  C14  107.76  3.000
 H6L  H2   C15  C14  108.60  3.000
 H6L  C16  C15  C14  115.45  3.000
 H6L  H25  C16  C18  107.51  3.000
 H6L  H25  C16  C17  108.12  3.000
 H6L  C18  C16  C17  110.66  3.000
 H6L  H25  C16  C15  109.03  3.000
 H6L  C18  C16  C15  109.12  3.000
 H6L  C17  C16  C15  112.27  3.000
 H6L  H6   C17  H5   107.82  3.000
 H6L  H6   C17  H4   107.11  3.000
 H6L  H5   C17  H4   107.67  3.000
 H6L  H6   C17  C16  112.44  3.000
 H6L  H5   C17  C16  110.88  3.000
 H6L  H4   C17  C16  110.72  3.000
 H6L  H28  C18  H27  107.65  3.000
 H6L  H28  C18  H26  107.69  3.000
 H6L  H27  C18  H26  107.73  3.000
 H6L  H28  C18  C16  111.07  3.000
 H6L  H27  C18  C16  111.03  3.000
 H6L  H26  C18  C16  111.49  3.000
 H6L  H21  C07  H20  107.01  3.000
 H6L  H21  C07  C08  108.96  3.000
 H6L  H20  C07  C08  110.32  3.000
 H6L  H21  C07  C06  111.20  3.000
 H6L  H20  C07  C06  109.46  3.000
 H6L  C08  C07  C06  109.86  3.000
 H6L  H14  C03  N12  106.73  3.000
 H6L  H14  C03  C02  104.87  3.000
 H6L  N12  C03  C02  108.43  3.000
 H6L  H14  C03  C04  110.55  3.000
 H6L  C02  C03  C04  113.13  3.000
 H6L  N12  C03  C04  112.65  3.000
 H6L  H19  C06  H18  106.79  3.000
 H6L  H19  C06  C05  110.02  3.000
 H6L  H18  C06  C05  110.07  3.000
 H6L  H19  C06  C07  110.11  3.000
 H6L  H18  C06  C07  109.79  3.000
 H6L  C05  C06  C07  110.01  3.000
 H6L  O11  C10  N09  121.01  3.000
 H6L  O11  C10  C05  121.60  3.000
 H6L  N09  C10  C05  117.33  3.000
 H6L  H16  C04  H15  106.77  3.000
 H6L  H16  C04  C05  109.63  3.000
 H6L  H15  C04  C05  109.68  3.000
 H6L  H16  C04  C03  108.80  3.000
 H6L  H15  C04  C03  108.47  3.000
 H6L  C05  C04  C03  113.27  3.000
 H6L  H13  C02  O01  121.61  3.000
 H6L  H13  C02  C03  113.58  3.000
 H6L  O01  C02  C03  124.81  3.000
 H6L  H17  C05  C04  108.44  3.000
 H6L  H17  C05  C10  104.54  3.000
 H6L  C04  C05  C10  110.32  3.000
 H6L  H17  C05  C06  107.29  3.000
 H6L  C04  C05  C06  113.40  3.000
 H6L  C10  C05  C06  112.34  3.000
 H6L  H23  C08  H22  106.97  3.000
 H6L  H23  C08  N09  109.66  3.000
 H6L  H22  C08  N09  108.42  3.000
 H6L  H23  C08  C07  109.63  3.000
 H6L  H22  C08  C07  110.86  3.000
 H6L  N09  C08  C07  111.21  3.000
 H6L  H1   N12  C03  117.10  3.000
 H6L  H1   N12  C13  118.22  3.000
 H6L  C03  N12  C13  124.18  3.000
 H6L  H35  N09  C08  116.30  3.000
 H6L  H35  N09  C10  114.93  3.000
 H6L  C08  N09  C10  128.10  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
 H6L  CONST_01  C30  C29  C28  C27     0.00   0.0  0
 H6L  CONST_02  C30  C34  C35  C27     0.00   0.0  0
 H6L  CONST_03  C34  C30  C29  C28     0.00   0.0  0
 H6L  CONST_04  C34  C35  C27  C28     0.00   0.0  0
 H6L  CONST_05  C35  C34  C30  C29     0.00   0.0  0
 H6L  CONST_06  C35  C27  C28  C29     0.00   0.0  0
 H6L  CONST_07  C08  N09  C10  C05     0.00   0.0  0
 H6L  CONST_08  C29  C28  C27  C26   180.00   0.0  0
 H6L  CONST_09  C34  C35  C27  C26   180.00   0.0  0
 H6L  CONST_10  N31  C30  C29  C28   180.00   0.0  0
 H6L  CONST_11  N31  C30  C34  C35   180.00   0.0  0
 H6L  CONST_12  O11  C10  N09  C08   180.00   0.0  0
 H6L  CONST_13  H32  C29  C28  C27   180.00   0.0  0
 H6L  CONST_14  H33  C34  C35  C27   180.00   0.0  0
 H6L  CONST_15  H34  C35  C27  C28   180.00   0.0  0
 H6L  CONST_16  H33  C34  C30  C29   180.00   0.0  0
 H6L  CONST_17  H12  C28  C29  C30   180.00   0.0  0
 H6L  CONST_18  H34  C35  C34  C30   180.00   0.0  0
 H6L  CONST_19  H32  C29  C30  C34   180.00   0.0  0
 H6L  CONST_20  H12  C28  C27  C35   180.00   0.0  0
 H6L  CONST_21  H35  N09  C10  C05   180.00   0.0  0
 H6L  CONST_22  O32  N31  C30  C29     0.00   0.0  0
 H6L  CONST_23  O33  N31  C30  C29   180.00   0.0  0
 H6L  CONST_24  O32  N31  C30  C34   180.00   0.0  0
 H6L  CONST_25  O33  N31  C30  C34     0.00   0.0  0
 H6L  CONST_26  H35  N09  C10  O11     0.00   0.0  0
 H6L  CONST_27  C21  N25  C26  C27   180.00   0.0  0
 H6L  CONST_28  H37  N25  C26  C27     0.00   0.0  0
 H6L  CONST_29  C21  N25  C26  O36     0.00   0.0  0
 H6L  CONST_30  C14  N19  C20  C21   180.00   0.0  0
 H6L  CONST_31  C14  N19  C20  O37     0.00   0.0  0
 H6L  CONST_32  C03  N12  C13  C14   180.00   0.0  0
 H6L  CONST_33  C03  N12  C13  O38     0.00   0.0  0
 H6L  CONST_34  H37  N25  C26  O36   180.00   0.0  0
 H6L  CONST_35  H36  N19  C20  C21     0.00   0.0  0
 H6L  CONST_36  H36  N19  C20  O37   180.00   0.0  0
 H6L  CONST_37  H1   N12  C13  C14     0.00   0.0  0
 H6L  CONST_38  H1   N12  C13  O38   180.00   0.0  0
 H6L  Var_01    C10  N09  C08  C07    21.47  30.0  1
 H6L  Var_02    N09  C08  C07  C06   -46.49  30.0  1
 H6L  Var_03    C08  C07  C06  C05    62.62  30.0  1
 H6L  Var_04    H35  N09  C08  C07  -168.44  30.0  1
 H6L  Var_05    H22  C08  C07  C06  -167.19  30.0  1
 H6L  Var_06    H23  C08  C07  C06    74.94  30.0  1
 H6L  Var_07    H22  C08  N09  C10   143.59  30.0  1
 H6L  Var_08    H23  C08  N09  C10   -99.95  30.0  1
 H6L  Var_09    H20  C07  C06  C05   -58.66  30.0  1
 H6L  Var_10    H21  C07  C06  C05  -176.68  30.0  1
 H6L  Var_11    H18  C06  C07  C08  -176.11  30.0  1
 H6L  Var_12    H19  C06  C07  C08   -58.80  30.0  1
 H6L  Var_13    H20  C07  C08  N09    74.27  30.0  1
 H6L  Var_14    H21  C07  C08  N09  -168.54  30.0  1
 H6L  Var_15    C28  C27  C26  O36   145.12  30.0  2
 H6L  Var_16    C35  C27  C26  O36   -33.35  30.0  2
 H6L  Var_17    N25  C26  C27  C28   -35.84  30.0  2
 H6L  Var_18    N25  C26  C27  C35   145.68  30.0  2
 H6L  Var_19    C17  C16  C15  C14   -59.93  30.0  3
 H6L  Var_20    C18  C16  C15  C14   177.00  30.0  3
 H6L  Var_21    H9   C24  C22  C21  -179.92  30.0  3
 H6L  Var_22    H10  C24  C22  C21   -60.77  30.0  3
 H6L  Var_23    H11  C24  C22  C21    60.40  30.0  3
 H6L  Var_24    H29  C23  C22  C21   -62.25  30.0  3
 H6L  Var_25    H30  C23  C22  C21    58.97  30.0  3
 H6L  Var_26    H31  C23  C22  C21   177.93  30.0  3
 H6L  Var_27    H29  C23  C22  C24   174.65  30.0  3
 H6L  Var_28    H30  C23  C22  C24   -64.13  30.0  3
 H6L  Var_29    H31  C23  C22  C24    54.83  30.0  3
 H6L  Var_30    H9   C24  C22  C23   -56.45  30.0  3
 H6L  Var_31    H10  C24  C22  C23    62.71  30.0  3
 H6L  Var_32    H11  C24  C22  C23  -176.13  30.0  3
 H6L  Var_33    H25  C16  C15  C14    59.85  30.0  3
 H6L  Var_34    H4   C17  C16  C15  -176.18  30.0  3
 H6L  Var_35    H5   C17  C16  C15   -56.73  30.0  3
 H6L  Var_36    H6   C17  C16  C15    64.05  30.0  3
 H6L  Var_37    H26  C18  C16  C15   -57.34  30.0  3
 H6L  Var_38    H27  C18  C16  C15    62.80  30.0  3
 H6L  Var_39    H28  C18  C16  C15  -177.45  30.0  3
 H6L  Var_40    H2   C15  C16  C17   177.11  30.0  1
 H6L  Var_41    H3   C15  C16  C17    61.24  30.0  1
 H6L  Var_42    H26  C18  C16  C17   178.64  30.0  3
 H6L  Var_43    H27  C18  C16  C17   -61.22  30.0  3
 H6L  Var_44    H28  C18  C16  C17    58.54  30.0  3
 H6L  Var_45    H4   C17  C16  C18   -53.99  30.0  3
 H6L  Var_46    H5   C17  C16  C18    65.46  30.0  3
 H6L  Var_47    H6   C17  C16  C18  -173.76  30.0  3
 H6L  Var_48    H2   C15  C16  C18    54.05  30.0  1
 H6L  Var_49    H3   C15  C16  C18   -61.83  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
 H6L  chir_01  C21  N25  C22  C20  negativ
 H6L  chir_02  C14  N19  C13  C15  positiv
 H6L  chir_03  C03  N12  C02  C04  positiv
 H6L  chir_04  C05  C04  C06  C10  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
 H6L  plan-1  C26  0.020
 H6L  plan-1  C27  0.020
 H6L  plan-1  C28  0.020
 H6L  plan-1  C29  0.020
 H6L  plan-1  C30  0.020
 H6L  plan-1  C34  0.020
 H6L  plan-1  C35  0.020
 H6L  plan-1  N31  0.020
 H6L  plan-1  H12  0.020
 H6L  plan-1  H32  0.020
 H6L  plan-1  H33  0.020
 H6L  plan-1  H34  0.020
 H6L  plan-2  C03  0.020
 H6L  plan-2  C02  0.020
 H6L  plan-2  H13  0.020
 H6L  plan-2  O01  0.020
 H6L  plan-3  C26  0.020
 H6L  plan-3  O36  0.020
 H6L  plan-3  C27  0.020
 H6L  plan-3  N25  0.020
 H6L  plan-3  C21  0.020
 H6L  plan-3  H37  0.020
 H6L  plan-4  C21  0.020
 H6L  plan-4  C20  0.020
 H6L  plan-4  O37  0.020
 H6L  plan-4  N19  0.020
 H6L  plan-4  C14  0.020
 H6L  plan-4  H36  0.020
 H6L  plan-5  C14  0.020
 H6L  plan-5  C13  0.020
 H6L  plan-5  O38  0.020
 H6L  plan-5  C03  0.020
 H6L  plan-5  N12  0.020
 H6L  plan-5  H1   0.020
 H6L  plan-6  C30  0.020
 H6L  plan-6  N31  0.020
 H6L  plan-6  O32  0.020
 H6L  plan-6  O33  0.020
 H6L  plan-7  C10  0.020
 H6L  plan-7  C05  0.020
 H6L  plan-7  C08  0.020
 H6L  plan-7  N09  0.020
 H6L  plan-7  H35  0.020
 H6L  plan-7  O11  0.020

