# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 23:01:41 2022
#   Inital geometry file: a 238 line input string
#   Ligand name: (2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC4CCCCC4)NC(=O)\C=C/C(=O)N1
#
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
 08L  08L  '(2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid'  peptide  97  52  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_08L
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
 08L  C6   C  C      0   0.541  -58.9878  44.4036   8.6473
 08L  O7   O  O      0  -0.499  -58.6794  43.2699   8.2981
 08L  C8   C  C1     0  -0.316  -58.2829  45.5992   8.1167
 08L  C9   C  C1     0  -0.333  -57.2249  45.5141   7.3183
 08L  C10  C  C      0   0.509  -56.6169  44.2630   6.7629
 08L  O11  O  O      0  -0.475  -56.9024  43.8886   5.6375
 08L  N12  N  NH1    0  -0.602  -55.6641  43.7082   7.5330
 08L  C13  C  CH1    0  -0.234  -54.8572  42.5754   7.1324
 08L  C14  C  C      0   0.583  -55.3514  41.3339   7.8857
 08L  O15  O  O      0  -0.469  -56.3921  40.7852   7.5663
 08L  C16  C  CH2    0  -0.458  -53.3682  42.8842   7.2650
 08L  C17  C  CH1    0  -0.216  -52.8762  44.0262   6.3763
 08L  C52  C  CH2    0  -0.429  -53.0517  43.7386   4.8850
 08L  C51  C  CH2    0  -0.427  -52.4975  44.8673   4.0205
 08L  C50  C  CH2    0  -0.427  -51.0361  45.1564   4.3418
 08L  C49  C  CH2    0  -0.431  -50.8518  45.4491   5.8261
 08L  C48  C  CH2    0  -0.413  -51.4066  44.3186   6.6855
 08L  N28  N  NH1    0  -0.670  -54.6028  40.9081   8.9212
 08L  C27  C  CH1    0  -0.157  -54.9544  39.7423   9.6913
 08L  C25  C  C      0   0.538  -55.9955  40.0049  10.7816
 08L  O26  O  O      0  -0.485  -56.6341  39.0714  11.2432
 08L  C29  C  CH2    0  -0.567  -53.6996  39.1435  10.3432
 08L  C30  C  CR6    0   0.150  -52.6904  38.7069   9.3186
 08L  C47  C  CR16   0  -0.298  -52.8923  37.5363   8.5903
 08L  C43  C  CR16   0  -0.324  -51.5573  39.4704   9.0540
 08L  C46  C  CR16   0  -0.237  -51.9846  37.1394   7.6197
 08L  C44  C  CR16   0  -0.238  -50.6452  39.0767   8.0824
 08L  C45  C  CR16   0  -0.267  -50.8576  37.9106   7.3610
 08L  C21  C  C      0   0.566  -57.5926  42.9897  12.0111
 08L  O22  O  O      0  -0.489  -57.0127  43.8722  11.3941
 08L  C23  C  CH1    0  -0.221  -56.8800  41.6806  12.3445
 08L  N24  N  NH1    0  -0.624  -56.0868  41.2712  11.2111
 08L  C31  C  CH2    0  -0.414  -56.0154  41.9060  13.5934
 08L  C32  C  CH2    0  -0.444  -55.2935  40.6527  14.0675
 08L  C33  C  CH2    0  -0.279  -54.4361  40.9419  15.2954
 08L  N34  N  NH1    0  -0.640  -53.7240  39.7746  15.7626
 08L  C35  C  C      0   0.534  -54.2030  38.9394  16.6881
 08L  O36  O  O      0  -0.473  -55.2473  39.1000  17.3035
 08L  C37  C  C      0   0.068  -53.3428  37.7371  16.9524
 08L  N38  N  N      0  -0.378  -52.2270  37.5831  16.2517
 08L  C39  C  C1     0  -0.108  -51.4941  36.5119  16.5006
 08L  C40  C  C1     0  -0.088  -51.8801  35.5826  17.4598
 08L  N41  N  N      0  -0.349  -52.9926  35.7307  18.1626
 08L  C42  C  C1     0  -0.060  -53.7258  36.8063  17.9111
 08L  N5   N  NH1    0  -0.627  -59.9499  44.6731   9.5363
 08L  C3   C  CH1    0  -0.206  -60.7380  43.6610  10.1950
 08L  C2   C  C      0   0.416  -62.0879  43.3634   9.4792
 08L  O4   O  O      0  -0.588  -62.3586  44.0219   8.4621
 08L  C18  C  CH2    0  -0.467  -60.9547  44.0463  11.6574
 08L  C19  C  CH2    0  -0.289  -59.6664  44.2727  12.4397
 08L  N20  N  NH1    0  -0.623  -58.8332  43.0905  12.5053
 08L  O1   O  OC    -1  -0.605  -62.7679  42.4654  10.0128
 08L  H8   H  HNH1   0   0.404  -55.5201  44.0790   8.4609
 08L  H9   H  HCH1   0   0.286  -55.0896  42.3734   6.0869
 08L  H10  H  HCH2   0   0.238  -53.1340  43.1405   8.3049
 08L  H11  H  HCH2   0   0.243  -52.8002  41.9792   7.0242
 08L  H12  H  HCH1   0   0.216  -53.4521  44.9286   6.6193
 08L  H47  H  HCH2   0   0.207  -52.5353  42.8022   4.6404
 08L  H48  H  HCH2   0   0.229  -54.1055  43.5847   4.6405
 08L  H45  H  HCH2   0   0.208  -53.0922  45.7720   4.1887
 08L  H46  H  HCH2   0   0.225  -52.6120  44.6154   2.9633
 08L  H43  H  HCH2   0   0.207  -50.4264  44.2891   4.0654
 08L  H44  H  HCH2   0   0.224  -50.6741  45.9944   3.7408
 08L  H41  H  HCH2   0   0.224  -49.7953  45.6097   6.0546
 08L  H42  H  HCH2   0   0.208  -51.3689  46.3815   6.0782
 08L  H39  H  HCH2   0   0.224  -51.2936  44.5625   7.7460
 08L  H40  H  HCH2   0   0.206  -50.8186  43.4087   6.5135
 08L  H21  H  HNH1   0   0.425  -53.7320  41.3707   9.1309
 08L  H20  H  HCH1   0   0.286  -55.3918  38.9952   9.0254
 08L  H22  H  HCH2   0   0.272  -53.2573  39.8775  11.0228
 08L  H23  H  HCH2   0   0.282  -54.0092  38.2925  10.9512
 08L  H38  H  HCR6   0   0.250  -53.7668  36.9261   8.7877
 08L  H34  H  HCR6   0   0.251  -51.3803  40.3800   9.6174
 08L  H37  H  HCR6   0   0.254  -52.1547  36.2251   7.0656
 08L  H35  H  HCR6   0   0.254  -49.7687  39.6825   7.8914
 08L  H36  H  HCR6   0   0.254  -50.1481  37.6009   6.6047
 08L  H18  H  HCH1   0   0.275  -57.6054  40.8906  12.5462
 08L  H19  H  HNH1   0   0.398  -55.5157  41.9786  10.7724
 08L  H24  H  HCH2   0   0.236  -55.2882  42.6962  13.3824
 08L  H25  H  HCH2   0   0.244  -56.6583  42.2807  14.3954
 08L  H26  H  HCH2   0   0.234  -56.0198  39.8701  14.3011
 08L  H27  H  HCH2   0   0.238  -54.6479  40.2649  13.2755
 08L  H28  H  HCH2   0   0.252  -53.6995  41.7126  15.0616
 08L  H29  H  HCH2   0   0.245  -55.0515  41.3270  16.1087
 08L  H30  H  HNH1   0   0.406  -52.8703  39.5087  15.2940
 08L  H31  H  H      0   0.284  -50.5820  36.3810  15.9318
 08L  H32  H  H      0   0.286  -51.2724  34.7077  17.6562
 08L  H33  H  H      0   0.282  -54.6367  36.9331  18.4818
 08L  H3   H  HNH1   0   0.393  -60.2049  45.6367   9.6907
 08L  H2   H  HCH1   0   0.242  -60.1543  42.7376  10.1709
 08L  H13  H  HCH2   0   0.234  -61.5504  44.9633  11.7194
 08L  H14  H  HCH2   0   0.243  -61.5447  43.2634  12.1355
 08L  H15  H  HCH2   0   0.247  -59.0790  45.0752  11.9984
 08L  H16  H  HCH2   0   0.254  -59.9167  44.5824  13.4571
 08L  H17  H  HNH1   0   0.402  -59.2158  42.2917  12.9871
 08L  H4   H  H      0   0.273  -58.6436  46.5806   8.4037
 08L  H6   H  H      0   0.297  -56.7608  46.4285   6.9628

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
 08L  C6   N5   single    1.337  0.020  1.337
 08L  O7   C6   double    1.226  0.020  1.226
 08L  C8   C6   single    1.486  0.020  1.486
 08L  C9   C8   double    1.328  0.020  1.328
 08L  C10  C9   single    1.498  0.020  1.498
 08L  C10  N12  single    1.345  0.020  1.345
 08L  O11  C10  double    1.220  0.020  1.220
 08L  N12  H8   single    0.860  0.020  1.020
 08L  C13  C16  single    1.526  0.020  1.526
 08L  C13  N12  single    1.447  0.020  1.447
 08L  C13  C14  single    1.534  0.020  1.534
 08L  C13  H9   single    0.970  0.020  1.090
 08L  C14  N28  single    1.347  0.020  1.347
 08L  O15  C14  double    1.219  0.020  1.219
 08L  C16  H10  single    0.970  0.020  1.090
 08L  C16  H11  single    0.970  0.020  1.090
 08L  C17  C48  single    1.530  0.020  1.530
 08L  C17  C16  single    1.528  0.020  1.528
 08L  C17  H12  single    0.970  0.020  1.090
 08L  C52  C17  single    1.529  0.020  1.529
 08L  C52  H47  single    0.970  0.020  1.090
 08L  C52  H48  single    0.970  0.020  1.090
 08L  C51  C50  single    1.524  0.020  1.524
 08L  C51  C52  single    1.526  0.020  1.526
 08L  C51  H45  single    0.970  0.020  1.090
 08L  C51  H46  single    0.970  0.020  1.090
 08L  C50  C49  single    1.524  0.020  1.524
 08L  C50  H43  single    0.970  0.020  1.090
 08L  C50  H44  single    0.970  0.020  1.090
 08L  C49  C48  single    1.525  0.020  1.525
 08L  C49  H41  single    0.970  0.020  1.090
 08L  C49  H42  single    0.970  0.020  1.090
 08L  C48  H39  single    0.970  0.020  1.090
 08L  C48  H40  single    0.970  0.020  1.090
 08L  N28  C27  single    1.441  0.020  1.441
 08L  N28  H21  single    0.860  0.020  1.020
 08L  C27  C29  single    1.536  0.020  1.536
 08L  C27  C25  single    1.530  0.020  1.530
 08L  C27  H20  single    0.970  0.020  1.090
 08L  C25  N24  single    1.340  0.020  1.340
 08L  C25  O26  double    1.222  0.020  1.222
 08L  C29  H22  single    0.970  0.020  1.090
 08L  C29  H23  single    0.970  0.020  1.090
 08L  C30  C29  single    1.503  0.020  1.503
 08L  C47  C30  aromatic  1.393  0.020  1.393
 08L  C47  H38  single    0.930  0.020  1.080
 08L  C43  C30  aromatic  1.392  0.020  1.392
 08L  C43  H34  single    0.930  0.020  1.080
 08L  C46  C47  aromatic  1.387  0.020  1.387
 08L  C46  H37  single    0.930  0.020  1.080
 08L  C44  C43  aromatic  1.390  0.020  1.390
 08L  C44  H35  single    0.930  0.020  1.080
 08L  C45  C46  aromatic  1.390  0.020  1.390
 08L  C45  C44  aromatic  1.388  0.020  1.388
 08L  C45  H36  single    0.930  0.020  1.080
 08L  C21  N20  single    1.339  0.020  1.339
 08L  C21  C23  single    1.527  0.020  1.527
 08L  O22  C21  double    1.223  0.020  1.223
 08L  C23  C31  single    1.536  0.020  1.536
 08L  C23  H18  single    0.970  0.020  1.090
 08L  N24  C23  single    1.443  0.020  1.443
 08L  N24  H19  single    0.860  0.020  1.020
 08L  C31  C32  single    1.522  0.020  1.522
 08L  C31  H24  single    0.970  0.020  1.090
 08L  C31  H25  single    0.970  0.020  1.090
 08L  C32  C33  single    1.525  0.020  1.525
 08L  C32  H26  single    0.970  0.020  1.090
 08L  C32  H27  single    0.970  0.020  1.090
 08L  C33  N34  single    1.445  0.020  1.445
 08L  C33  H28  single    0.970  0.020  1.090
 08L  C33  H29  single    0.970  0.020  1.090
 08L  N34  C35  single    1.335  0.020  1.335
 08L  N34  H30  single    0.860  0.020  1.020
 08L  C35  C37  single    1.502  0.020  1.502
 08L  C35  O36  double    1.223  0.020  1.223
 08L  C37  C42  aromatic  1.390  0.020  1.390
 08L  N38  C39  aromatic  1.322  0.020  1.322
 08L  N38  C37  aromatic  1.327  0.020  1.327
 08L  C39  C40  aromatic  1.390  0.020  1.390
 08L  C39  H31  single    0.930  0.020  1.080
 08L  C40  N41  aromatic  1.324  0.020  1.324
 08L  C40  H32  single    0.930  0.020  1.080
 08L  C42  N41  aromatic  1.326  0.020  1.326
 08L  C42  H33  single    0.930  0.020  1.080
 08L  N5   C3   single    1.442  0.020  1.442
 08L  N5   H3   single    0.860  0.020  1.020
 08L  C3   C18  single    1.528  0.020  1.528
 08L  C3   H2   single    0.970  0.020  1.090
 08L  C2   O1   deloc     1.246  0.020  1.246
 08L  C2   C3   single    1.557  0.020  1.557
 08L  O4   C2   deloc     1.242  0.020  1.242
 08L  C18  C19  single    1.524  0.020  1.524
 08L  C18  H13  single    0.970  0.020  1.090
 08L  C18  H14  single    0.970  0.020  1.090
 08L  C19  N20  single    1.448  0.020  1.448
 08L  C19  H15  single    0.970  0.020  1.090
 08L  C19  H16  single    0.970  0.020  1.090
 08L  N20  H17  single    0.860  0.020  1.020
 08L  C8   H4   single    0.930  0.020  1.080
 08L  C9   H6   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
 08L  N5   C6   C8   114.61  3.000
 08L  C8   C6   O7   121.54  3.000
 08L  N5   C6   O7   123.83  3.000
 08L  H4   C8   C9   118.82  3.000
 08L  H4   C8   C6   118.42  3.000
 08L  C9   C8   C6   122.76  3.000
 08L  H6   C9   C10  114.13  3.000
 08L  H6   C9   C8   118.92  3.000
 08L  C10  C9   C8   126.85  3.000
 08L  N12  C10  O11  124.57  3.000
 08L  O11  C10  C9   120.23  3.000
 08L  N12  C10  C9   114.83  3.000
 08L  H8   N12  C13  117.53  3.000
 08L  C13  N12  C10  124.01  3.000
 08L  H8   N12  C10  118.42  3.000
 08L  H9   C13  C16  109.20  3.000
 08L  H9   C13  C14  104.61  3.000
 08L  C16  C13  C14  115.81  3.000
 08L  H9   C13  N12  106.96  3.000
 08L  C14  C13  N12  108.54  3.000
 08L  C16  C13  N12  111.19  3.000
 08L  N28  C14  O15  122.25  3.000
 08L  O15  C14  C13  120.71  3.000
 08L  N28  C14  C13  117.02  3.000
 08L  H11  C16  H10  106.91  3.000
 08L  H11  C16  C17  108.82  3.000
 08L  H10  C16  C17  107.94  3.000
 08L  C17  C16  C13  114.50  3.000
 08L  H11  C16  C13  108.64  3.000
 08L  H10  C16  C13  109.76  3.000
 08L  H12  C17  C48  107.59  3.000
 08L  H12  C17  C52  108.07  3.000
 08L  C48  C17  C52  110.08  3.000
 08L  C52  C17  C16  112.93  3.000
 08L  H12  C17  C16  108.46  3.000
 08L  C48  C17  C16  109.55  3.000
 08L  H48  C52  H47  106.49  3.000
 08L  H48  C52  C51  109.13  3.000
 08L  H47  C52  C51  109.52  3.000
 08L  C51  C52  C17  111.82  3.000
 08L  H48  C52  C17  110.82  3.000
 08L  H47  C52  C17  108.90  3.000
 08L  H46  C51  H45  106.38  3.000
 08L  H46  C51  C50  110.38  3.000
 08L  H45  C51  C50  109.36  3.000
 08L  H46  C51  C52  109.84  3.000
 08L  H45  C51  C52  109.06  3.000
 08L  C50  C51  C52  111.67  3.000
 08L  H44  C50  H43  106.50  3.000
 08L  H44  C50  C49  110.38  3.000
 08L  H43  C50  C49  109.29  3.000
 08L  H44  C50  C51  110.31  3.000
 08L  H43  C50  C51  109.29  3.000
 08L  C49  C50  C51  110.96  3.000
 08L  H42  C49  H41  106.45  3.000
 08L  H42  C49  C48  109.25  3.000
 08L  H41  C49  C48  110.05  3.000
 08L  H42  C49  C50  109.29  3.000
 08L  H41  C49  C50  110.41  3.000
 08L  C48  C49  C50  111.26  3.000
 08L  H40  C48  H39  106.35  3.000
 08L  H40  C48  C49  109.37  3.000
 08L  H39  C48  C49  110.09  3.000
 08L  H40  C48  C17  108.94  3.000
 08L  H39  C48  C17  109.74  3.000
 08L  C49  C48  C17  112.17  3.000
 08L  H21  N28  C27  118.10  3.000
 08L  H21  N28  C14  119.66  3.000
 08L  C27  N28  C14  122.09  3.000
 08L  H20  C27  C29  108.63  3.000
 08L  H20  C27  C25  106.22  3.000
 08L  C29  C27  C25  108.69  3.000
 08L  H20  C27  N28  108.99  3.000
 08L  C25  C27  N28  114.08  3.000
 08L  C29  C27  N28  110.06  3.000
 08L  N24  C25  O26  124.43  3.000
 08L  O26  C25  C27  119.59  3.000
 08L  N24  C25  C27  115.90  3.000
 08L  H23  C29  H22  106.98  3.000
 08L  H23  C29  C30  110.12  3.000
 08L  H22  C29  C30  110.31  3.000
 08L  C30  C29  C27  111.87  3.000
 08L  H23  C29  C27  107.99  3.000
 08L  H22  C29  C27  109.42  3.000
 08L  C43  C30  C47  118.65  3.000
 08L  C43  C30  C29  121.13  3.000
 08L  C47  C30  C29  120.21  3.000
 08L  H38  C47  C46  119.61  3.000
 08L  C46  C47  C30  120.76  3.000
 08L  H38  C47  C30  119.63  3.000
 08L  H34  C43  C44  119.59  3.000
 08L  C44  C43  C30  120.79  3.000
 08L  H34  C43  C30  119.62  3.000
 08L  H37  C46  C45  120.05  3.000
 08L  C45  C46  C47  120.14  3.000
 08L  H37  C46  C47  119.81  3.000
 08L  H35  C44  C45  120.17  3.000
 08L  C45  C44  C43  120.08  3.000
 08L  H35  C44  C43  119.75  3.000
 08L  H36  C45  C44  120.23  3.000
 08L  H36  C45  C46  120.19  3.000
 08L  C44  C45  C46  119.58  3.000
 08L  N20  C21  C23  114.59  3.000
 08L  C23  C21  O22  120.49  3.000
 08L  N20  C21  O22  124.83  3.000
 08L  H18  C23  C31  109.28  3.000
 08L  H18  C23  N24  107.77  3.000
 08L  C31  C23  N24  111.78  3.000
 08L  N24  C23  C21  109.16  3.000
 08L  H18  C23  C21  110.53  3.000
 08L  C31  C23  C21  108.32  3.000
 08L  H19  N24  C23  116.98  3.000
 08L  H19  N24  C25  118.97  3.000
 08L  C23  N24  C25  123.87  3.000
 08L  H25  C31  H24  106.53  3.000
 08L  H25  C31  C32  109.42  3.000
 08L  H24  C31  C32  109.84  3.000
 08L  H25  C31  C23  108.40  3.000
 08L  H24  C31  C23  108.86  3.000
 08L  C32  C31  C23  113.54  3.000
 08L  H27  C32  H26  107.06  3.000
 08L  H27  C32  C33  108.58  3.000
 08L  H26  C32  C33  109.71  3.000
 08L  H27  C32  C31  110.29  3.000
 08L  H26  C32  C31  109.93  3.000
 08L  C33  C32  C31  111.18  3.000
 08L  H29  C33  H28  106.94  3.000
 08L  H29  C33  N34  108.80  3.000
 08L  H28  C33  N34  107.89  3.000
 08L  H29  C33  C32  110.51  3.000
 08L  H28  C33  C32  109.92  3.000
 08L  N34  C33  C32  112.59  3.000
 08L  H30  N34  C35  117.41  3.000
 08L  H30  N34  C33  118.64  3.000
 08L  C35  N34  C33  123.55  3.000
 08L  C37  C35  O36  120.38  3.000
 08L  O36  C35  N34  124.95  3.000
 08L  C37  C35  N34  114.66  3.000
 08L  C42  C37  N38  121.22  3.000
 08L  N38  C37  C35  118.80  3.000
 08L  C42  C37  C35  119.98  3.000
 08L  C39  N38  C37  117.46  3.000
 08L  H31  C39  C40  121.03  3.000
 08L  H31  C39  N38  117.78  3.000
 08L  C40  C39  N38  121.19  3.000
 08L  H32  C40  N41  117.74  3.000
 08L  H32  C40  C39  120.61  3.000
 08L  N41  C40  C39  121.65  3.000
 08L  C42  N41  C40  117.04  3.000
 08L  H33  C42  N41  117.41  3.000
 08L  H33  C42  C37  121.14  3.000
 08L  N41  C42  C37  121.45  3.000
 08L  H3   N5   C3   117.55  3.000
 08L  H3   N5   C6   118.43  3.000
 08L  C3   N5   C6   123.73  3.000
 08L  H2   C3   C18  108.06  3.000
 08L  H2   C3   C2   106.95  3.000
 08L  C18  C3   C2   111.43  3.000
 08L  C2   C3   N5   113.46  3.000
 08L  H2   C3   N5   106.93  3.000
 08L  C18  C3   N5   109.74  3.000
 08L  O1   C2   O4   127.87  3.000
 08L  O4   C2   C3   117.67  3.000
 08L  O1   C2   C3   114.45  3.000
 08L  H14  C18  H13  106.37  3.000
 08L  H14  C18  C19  109.81  3.000
 08L  H13  C18  C19  107.84  3.000
 08L  H14  C18  C3   108.38  3.000
 08L  H13  C18  C3   110.03  3.000
 08L  C19  C18  C3   114.13  3.000
 08L  H16  C19  H15  107.00  3.000
 08L  H16  C19  N20  108.72  3.000
 08L  H15  C19  N20  108.06  3.000
 08L  H16  C19  C18  109.05  3.000
 08L  H15  C19  C18  110.96  3.000
 08L  N20  C19  C18  112.86  3.000
 08L  H17  N20  C19  116.76  3.000
 08L  H17  N20  C21  117.92  3.000
 08L  C19  N20  C21  125.30  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
 08L  CONST_01  C45  C46  C47  C30     0.00   0.0  0
 08L  CONST_02  C45  C44  C43  C30     0.00   0.0  0
 08L  CONST_03  C44  C43  C30  C47     0.00   0.0  0
 08L  CONST_04  C44  C45  C46  C47     0.00   0.0  0
 08L  CONST_05  C46  C47  C30  C43     0.00   0.0  0
 08L  CONST_06  C46  C45  C44  C43     0.00   0.0  0
 08L  CONST_07  C40  N41  C42  C37     0.00   0.0  0
 08L  CONST_08  C40  C39  N38  C37     0.00   0.0  0
 08L  CONST_09  N41  C40  C39  N38     0.00   0.0  0
 08L  CONST_10  N41  C42  C37  N38     0.00   0.0  0
 08L  CONST_11  C42  C37  N38  C39     0.00   0.0  0
 08L  CONST_12  C42  N41  C40  C39     0.00   0.0  0
 08L  CONST_13  C3   N5   C6   C8    180.00   0.0  0
 08L  CONST_15  C13  N12  C10  C9    180.00   0.0  0
 08L  CONST_16  C27  N28  C14  C13   180.00   0.0  0
 08L  CONST_17  C23  N24  C25  C27   180.00   0.0  0
 08L  CONST_18  C19  N20  C21  C23   180.00   0.0  0
 08L  CONST_19  C46  C47  C30  C29   180.00   0.0  0
 08L  CONST_20  C44  C43  C30  C29   180.00   0.0  0
 08L  CONST_21  N41  C42  C37  C35   180.00   0.0  0
 08L  CONST_22  C39  N38  C37  C35   180.00   0.0  0
 08L  CONST_23  C3   N5   C6   O7      0.00   0.0  0
 08L  CONST_24  C13  N12  C10  O11     0.00   0.0  0
 08L  CONST_25  C27  N28  C14  O15     0.00   0.0  0
 08L  CONST_26  C23  N24  C25  O26     0.00   0.0  0
 08L  CONST_27  C19  N20  C21  O22     0.00   0.0  0
 08L  CONST_28  H37  C46  C47  C30   180.00   0.0  0
 08L  CONST_29  H35  C44  C43  C30   180.00   0.0  0
 08L  CONST_30  H34  C43  C30  C47   180.00   0.0  0
 08L  CONST_31  H36  C45  C46  C47   180.00   0.0  0
 08L  CONST_32  H38  C47  C30  C43   180.00   0.0  0
 08L  CONST_33  H31  C39  N38  C37   180.00   0.0  0
 08L  CONST_34  H32  C40  C39  N38   180.00   0.0  0
 08L  CONST_35  H33  C42  C37  N38   180.00   0.0  0
 08L  CONST_36  H3   N5   C6   C8      0.00   0.0  0
 08L  CONST_37  H8   N12  C10  C9      0.00   0.0  0
 08L  CONST_38  H21  N28  C14  C13     0.00   0.0  0
 08L  CONST_39  H19  N24  C25  C27     0.00   0.0  0
 08L  CONST_40  H17  N20  C21  C23     0.00   0.0  0
 08L  CONST_41  C37  C35  N34  C33   180.00   0.0  0
 08L  CONST_42  H30  N34  C35  C37     0.00   0.0  0
 08L  CONST_43  O36  C35  N34  C33     0.00   0.0  0
 08L  Var_01    C10  C9   C8   C6      3.64   0.0  0
 08L  Var_02    N5   C6   C8   C9    173.87  30.0  1
 08L  Var_03    C50  C49  C48  C17   -55.69  30.0  1
 08L  Var_04    C50  C51  C52  C17    55.50  30.0  1
 08L  Var_05    C49  C50  C51  C52   -54.99  30.0  1
 08L  Var_06    C48  C49  C50  C51    54.89  30.0  1
 08L  Var_07    C18  C19  N20  C21   118.43  30.0  1
 08L  Var_08    N20  C19  C18  C3    -61.37  30.0  1
 08L  Var_09    C47  C30  C29  C27   -75.55  30.0  3
 08L  Var_10    H4   C8   C9   C10  -177.02   0.0  0
 08L  Var_11    C42  C37  C35  N34   178.94  30.0  2
 08L  Var_12    C33  C32  C31  C23   179.15  30.0  3
 08L  Var_13    N34  C33  C32  C31  -179.34  30.0  3
 08L  Var_14    C35  N34  C33  C32   -91.90  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
 08L  chir_01  C13  C16  N12  C14  positiv
 08L  chir_02  C17  C52  C16  C48  negativ
 08L  chir_03  C27  N28  C25  C29  positiv
 08L  chir_04  C23  N24  C21  C31  positiv
 08L  chir_05  C3   N5   C18  C2   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
 08L  plan-1  C6   0.020
 08L  plan-1  O7   0.020
 08L  plan-1  C8   0.020
 08L  plan-1  N5   0.020
 08L  plan-1  C3   0.020
 08L  plan-1  H3   0.020
 08L  plan-2  C3   0.020
 08L  plan-2  C2   0.020
 08L  plan-2  O4   0.020
 08L  plan-2  O1   0.020
 08L  plan-3  C29  0.020
 08L  plan-3  C30  0.020
 08L  plan-3  C47  0.020
 08L  plan-3  C43  0.020
 08L  plan-3  C46  0.020
 08L  plan-3  C44  0.020
 08L  plan-3  C45  0.020
 08L  plan-3  H38  0.020
 08L  plan-3  H34  0.020
 08L  plan-3  H37  0.020
 08L  plan-3  H35  0.020
 08L  plan-3  H36  0.020
 08L  plan-4  C35  0.020
 08L  plan-4  C37  0.020
 08L  plan-4  N38  0.020
 08L  plan-4  C39  0.020
 08L  plan-4  C40  0.020
 08L  plan-4  N41  0.020
 08L  plan-4  C42  0.020
 08L  plan-4  H31  0.020
 08L  plan-4  H32  0.020
 08L  plan-4  H33  0.020
 08L  plan-5  C6   0.020
 08L  plan-5  C8   0.020
 08L  plan-5  C9   0.020
 08L  plan-5  C10  0.020
 08L  plan-5  O11  0.020
 08L  plan-5  N12  0.020
 08L  plan-5  C13  0.020
 08L  plan-5  H8   0.020
 08L  plan-5  H4   0.020
 08L  plan-5  H6   0.020
 08L  plan-6  C13  0.020
 08L  plan-6  C14  0.020
 08L  plan-6  O15  0.020
 08L  plan-6  N28  0.020
 08L  plan-6  C27  0.020
 08L  plan-6  H21  0.020
 08L  plan-7  C27  0.020
 08L  plan-7  C25  0.020
 08L  plan-7  O26  0.020
 08L  plan-7  C23  0.020
 08L  plan-7  N24  0.020
 08L  plan-7  H19  0.020
 08L  plan-8  C21  0.020
 08L  plan-8  O22  0.020
 08L  plan-8  C23  0.020
 08L  plan-8  C19  0.020
 08L  plan-8  N20  0.020
 08L  plan-8  H17  0.020
 08L  plan-9  C33  0.020
 08L  plan-9  N34  0.020
 08L  plan-9  C35  0.020
 08L  plan-9  O36  0.020
 08L  plan-9  C37  0.020
 08L  plan-9  H30  0.020

