# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 22:38:18 2020
#   Inital geometry file: a 234 line input string
#   Ligand name: N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](Cc1ccc(O)cc1)C2=NCC[C@H](N2)C(=O)NCC(N)=O)C(O)=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
 83M  83M  N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine  ligand  100  47  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_83M
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
 83M  C8   C  CH2    0  -0.412  10.8517  -1.4817   0.4648
 83M  C9   C  CH2    0  -0.411  11.9777  -0.8065   1.2379
 83M  C16  C  C      0   0.410  -1.1155   0.1656  -4.8830
 83M  C6   C  CH2    0  -0.412   8.4960  -1.2526  -0.4818
 83M  C5   C  CH2    0  -0.412   7.2880  -0.3423  -0.6624
 83M  N23  N  NH1    0  -0.630   0.1988   0.2903  -2.7593
 83M  C1   C  CH2    0  -0.591   2.5817   0.2156  -2.4338
 83M  C2   C  CH2    0  -0.410   3.7415  -0.7492  -2.2419
 83M  C3   C  CH2    0  -0.415   4.9349  -0.0762  -1.5758
 83M  C4   C  CH2    0  -0.412   6.1285  -1.0050  -1.3955
 83M  C7   C  CH2    0  -0.412   9.6347  -0.5846   0.2790
 83M  C13  C  CH3    0  -0.662  16.6574  -1.1957   3.1730
 83M  C12  C  CH2    0  -0.420  15.5494  -1.8925   2.3954
 83M  C11  C  CH2    0  -0.406  14.3201  -1.0126   2.2051
 83M  C10  C  CH2    0  -0.412  13.2010  -1.6943   1.4278
 83M  C14  C  C      0   0.568   1.3131  -0.4358  -2.9467
 83M  C15  C  CH1    0  -0.191  -1.0716  -0.0604  -3.3481
 83M  C17  C  CH1    0  -0.102  -4.2627   1.8348   1.7227
 83M  C18  C  CH2    0  -0.550  -3.7928   1.7990   3.1831
 83M  C19  C  CH2    0  -0.455  -2.1896   0.7209  -2.6593
 83M  C20  C  CH2    0  -0.583  -2.2904   0.4123  -1.1737
 83M  C21  C  C      0   0.573  -3.3830   1.1839  -0.4693
 83M  C22  C  C      0   0.448  -5.6120   1.1522   1.5916
 83M  C23  C  CR6    0   0.110  -2.5028   2.5424   3.3923
 83M  C24  C  CR16   0  -0.286  -2.4570   3.9339   3.3061
 83M  C25  C  CR16   0  -0.322  -1.2723   4.6303   3.4669
 83M  C26  C  CR6    0   0.341  -0.0874   3.9398   3.7217
 83M  C27  C  CR16   0  -0.370  -0.1141   2.5527   3.8136
 83M  C28  C  CR16   0  -0.315  -1.3132   1.8710   3.6489
 83M  C29  C  C      0   0.545  -6.3319  -1.9883   0.0363
 83M  C32  C  CH2    0  -0.323  -7.9200   1.1536   1.5708
 83M  C33  C  CH2    0  -0.507  -7.8304  -0.0382   0.6255
 83M  C34  C  CH1    0  -0.145  -6.7240  -0.9749   1.1098
 83M  C35  C  CH2    0  -0.370  -7.1501  -3.8480  -1.3081
 83M  C36  C  C      0   0.494  -8.4482  -4.6279  -1.4476
 83M  N24  N  NH1    0  -0.670  -3.2655   1.2226   0.8761
 83M  N30  N  N      0  -0.457  -6.6645   1.8662   1.6795
 83M  N31  N  NH1    0  -0.668  -5.5659  -0.2008   1.4823
 83M  N40  N  NH2    0  -0.799  -8.4103  -5.6002  -2.3620
 83M  O15  O  O      0  -0.513   1.3037  -1.5452  -3.4645
 83M  O18  O  OC    -1  -0.618  -2.1262  -0.2972  -5.4494
 83M  O22  O  O      0  -0.480  -4.3191   1.7108  -1.0479
 83M  O29  O  OH1    0  -0.633   1.0419   4.6616   3.8733
 83M  O30  O  O      0  -0.479  -5.2146  -2.0219  -0.4576
 83M  O39  O  O      0  -0.484  -9.4295  -4.3687  -0.7671
 83M  H1   H  HCH2   0   0.206  11.2233  -1.7992  -0.5159
 83M  H2   H  HCH2   0   0.206  10.5531  -2.3982   0.9859
 83M  H3   H  HCH2   0   0.206  12.2729   0.1118   0.7179
 83M  H4   H  HCH2   0   0.206  11.6039  -0.4905   2.2183
 83M  H5   H  HCH2   0   0.206   8.1915  -2.1625   0.0475
 83M  H6   H  HCH2   0   0.206   8.8562  -1.5798  -1.4634
 83M  H7   H  HCH2   0   0.206   6.9432  -0.0009   0.3200
 83M  H8   H  HCH2   0   0.207   7.5920   0.5599  -1.2050
 83M  H9   H  HNH1   0   0.386   0.3191   1.2455  -2.4595
 83M  H10  H  HCH2   0   0.248   2.3627   0.7309  -1.4935
 83M  H11  H  HCH2   0   0.263   2.8653   1.0039  -3.1403
 83M  H12  H  HCH2   0   0.217   3.4214  -1.5978  -1.6305
 83M  H13  H  HCH2   0   0.219   4.0445  -1.1640  -3.2065
 83M  H14  H  HCH2   0   0.210   5.2415   0.7971  -2.1624
 83M  H15  H  HCH2   0   0.209   4.6282   0.3108  -0.5977
 83M  H16  H  HCH2   0   0.208   6.4686  -1.3569  -2.3757
 83M  H17  H  HCH2   0   0.207   5.8158  -1.8989  -0.8443
 83M  H18  H  HCH2   0   0.206   9.2709  -0.2608   1.2607
 83M  H19  H  HCH2   0   0.206   9.9342   0.3287  -0.2474
 83M  H20  H  HCH3   0   0.225  17.5339  -1.8344   3.2875
 83M  H21  H  HCH3   0   0.215  16.9762  -0.2828   2.6664
 83M  H22  H  HCH3   0   0.216  16.3197  -0.9146   4.1723
 83M  H23  H  HCH2   0   0.210  15.9271  -2.2027   1.4161
 83M  H24  H  HCH2   0   0.210  15.2591  -2.8124   2.9127
 83M  H25  H  HCH2   0   0.205  13.9428  -0.7011   3.1858
 83M  H26  H  HCH2   0   0.205  14.6107  -0.0912   1.6879
 83M  H27  H  HCH2   0   0.206  12.9071  -2.6136   1.9466
 83M  H28  H  HCH2   0   0.206  13.5783  -2.0080   0.4480
 83M  H29  H  HCH1   0   0.233  -1.2421  -1.1263  -3.1679
 83M  H30  H  HCH1   0   0.268  -4.4164   2.8773   1.4323
 83M  H31  H  HCH2   0   0.275  -4.5880   2.2339   3.7915
 83M  H32  H  HCH2   0   0.263  -3.6829   0.7605   3.5066
 83M  H33  H  HCH2   0   0.230  -2.0321   1.7943  -2.8108
 83M  H34  H  HCH2   0   0.247  -3.1273   0.4723  -3.1541
 83M  H35  H  HCH2   0   0.274  -2.5044  -0.6529  -1.0314
 83M  H36  H  HCH2   0   0.255  -1.3374   0.5937  -0.6701
 83M  H37  H  HCR6   0   0.252  -3.3664   4.4907   3.1093
 83M  H38  H  HCR6   0   0.263  -1.2601   5.7110   3.3994
 83M  H39  H  HCR6   0   0.270   0.7953   1.9989   4.0182
 83M  H40  H  HCR6   0   0.257  -1.3142   0.7898   3.7306
 83M  H41  H  HCH2   0   0.232  -8.6874   1.8445   1.2160
 83M  H42  H  HCH2   0   0.221  -8.2520   0.8110   2.5591
 83M  H43  H  HCH2   0   0.252  -8.7834  -0.5659   0.5823
 83M  H44  H  HCH2   0   0.247  -7.6025   0.3179  -0.3827
 83M  H45  H  HCH1   0   0.274  -7.0982  -1.5352   1.9756
 83M  H46  H  HCH2   0   0.281  -6.3448  -4.5416  -1.0482
 83M  H47  H  HCH2   0   0.282  -6.8892  -3.4136  -2.2776
 83M  H48  H  HNH1   0   0.400  -2.4473   0.8191   1.3042
 83M  H49  H  HNH1   0   0.387  -4.6770  -0.6023   1.2219
 83M  H50  H  HNH1   0   0.402  -8.2115  -2.7862   0.1468
 83M  H51  H  HNH2   0   0.415  -7.5880  -5.7848  -2.9111
 83M  H52  H  HNH2   0   0.409  -9.2221  -6.1704  -2.5344
 83M  H54  H  HOH1   0   0.474   1.7932   4.0789   4.0293
 83M  N32  N  NH1    0  -0.647  -7.3110  -2.8314  -0.3079
 83M  O17  O  O      0  -0.594  -0.1733   0.7831  -5.4057

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
 83M  O39  C36  double    1.222  0.020  1.222
 83M  N40  C36  single    1.335  0.020  1.335
 83M  O30  C29  double    1.222  0.020  1.222
 83M  C36  C35  single    1.521  0.020  1.521
 83M  C29  N32  single    1.337  0.020  1.337
 83M  C29  C34  single    1.527  0.020  1.527
 83M  N32  C35  single    1.435  0.020  1.435
 83M  C32  C33  single    1.524  0.020  1.524
 83M  C32  N30  single    1.448  0.020  1.448
 83M  C18  C23  single    1.504  0.020  1.504
 83M  C18  C17  single    1.535  0.020  1.535
 83M  C33  C34  single    1.528  0.020  1.528
 83M  N30  C22  double    1.275  0.020  1.275
 83M  C28  C23  aromatic  1.390  0.020  1.390
 83M  C28  C27  aromatic  1.389  0.020  1.389
 83M  C34  N31  single    1.442  0.020  1.442
 83M  C23  C24  aromatic  1.395  0.020  1.395
 83M  C22  N31  single    1.358  0.020  1.358
 83M  C22  C17  single    1.518  0.020  1.518
 83M  C27  C26  aromatic  1.390  0.020  1.390
 83M  C17  N24  single    1.444  0.020  1.444
 83M  C24  C25  aromatic  1.384  0.020  1.384
 83M  N24  C21  single    1.351  0.020  1.351
 83M  C26  C25  aromatic  1.395  0.020  1.395
 83M  C26  O29  single    1.349  0.020  1.349
 83M  C21  O22  double    1.220  0.020  1.220
 83M  C21  C20  single    1.512  0.020  1.512
 83M  O17  C16  deloc     1.242  0.020  1.242
 83M  C20  C19  single    1.521  0.020  1.521
 83M  O18  C16  deloc     1.248  0.020  1.248
 83M  C16  C15  single    1.552  0.020  1.552
 83M  C19  C15  single    1.528  0.020  1.528
 83M  C15  N23  single    1.443  0.020  1.443
 83M  N23  C14  single    1.343  0.020  1.343
 83M  C14  O15  double    1.224  0.020  1.224
 83M  C14  C1   single    1.516  0.020  1.516
 83M  C1   C2   single    1.521  0.020  1.521
 83M  C2   C3   single    1.523  0.020  1.523
 83M  C3   C4   single    1.523  0.020  1.523
 83M  C4   C5   single    1.524  0.020  1.524
 83M  C5   C6   single    1.523  0.020  1.523
 83M  C6   C7   single    1.524  0.020  1.524
 83M  C8   C7   single    1.523  0.020  1.523
 83M  C8   C9   single    1.524  0.020  1.524
 83M  C10  C9   single    1.523  0.020  1.523
 83M  C10  C11  single    1.523  0.020  1.523
 83M  C12  C11  single    1.524  0.020  1.524
 83M  C12  C13  single    1.522  0.020  1.522
 83M  C8   H1   single    0.970  0.020  1.090
 83M  C8   H2   single    0.970  0.020  1.090
 83M  C9   H3   single    0.970  0.020  1.090
 83M  C9   H4   single    0.970  0.020  1.090
 83M  C6   H5   single    0.970  0.020  1.090
 83M  C6   H6   single    0.970  0.020  1.090
 83M  C5   H7   single    0.970  0.020  1.090
 83M  C5   H8   single    0.970  0.020  1.090
 83M  N23  H9   single    0.890  0.020  1.040
 83M  C1   H10  single    0.970  0.020  1.090
 83M  C1   H11  single    0.970  0.020  1.090
 83M  C2   H12  single    0.970  0.020  1.090
 83M  C2   H13  single    0.970  0.020  1.090
 83M  C3   H14  single    0.970  0.020  1.090
 83M  C3   H15  single    0.970  0.020  1.090
 83M  C4   H16  single    0.970  0.020  1.090
 83M  C4   H17  single    0.970  0.020  1.090
 83M  C7   H18  single    0.970  0.020  1.090
 83M  C7   H19  single    0.970  0.020  1.090
 83M  C13  H20  single    0.970  0.020  1.090
 83M  C13  H21  single    0.970  0.020  1.090
 83M  C13  H22  single    0.970  0.020  1.090
 83M  C12  H23  single    0.970  0.020  1.090
 83M  C12  H24  single    0.970  0.020  1.090
 83M  C11  H25  single    0.970  0.020  1.090
 83M  C11  H26  single    0.970  0.020  1.090
 83M  C10  H27  single    0.970  0.020  1.090
 83M  C10  H28  single    0.970  0.020  1.090
 83M  C15  H29  single    0.970  0.020  1.090
 83M  C17  H30  single    0.970  0.020  1.090
 83M  C18  H31  single    0.970  0.020  1.090
 83M  C18  H32  single    0.970  0.020  1.090
 83M  C19  H33  single    0.970  0.020  1.090
 83M  C19  H34  single    0.970  0.020  1.090
 83M  C20  H35  single    0.970  0.020  1.090
 83M  C20  H36  single    0.970  0.020  1.090
 83M  C24  H37  single    0.930  0.020  1.080
 83M  C25  H38  single    0.930  0.020  1.080
 83M  C27  H39  single    0.930  0.020  1.080
 83M  C28  H40  single    0.930  0.020  1.080
 83M  C32  H41  single    0.970  0.020  1.090
 83M  C32  H42  single    0.970  0.020  1.090
 83M  C33  H43  single    0.970  0.020  1.090
 83M  C33  H44  single    0.970  0.020  1.090
 83M  C34  H45  single    0.970  0.020  1.090
 83M  C35  H46  single    0.970  0.020  1.090
 83M  C35  H47  single    0.970  0.020  1.090
 83M  N24  H48  single    0.860  0.020  1.020
 83M  N31  H49  single    0.890  0.020  1.040
 83M  N32  H50  single    0.860  0.020  1.020
 83M  N40  H51  single    0.860  0.020  1.020
 83M  N40  H52  single    0.860  0.020  1.020
 83M  O29  H54  single    0.850  0.020  0.980

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
 83M  H2   C8   H1   106.01  3.000
 83M  H2   C8   C7   109.44  3.000
 83M  H1   C8   C7   109.41  3.000
 83M  H2   C8   C9   109.31  3.000
 83M  H1   C8   C9   109.38  3.000
 83M  C7   C8   C9   113.04  3.000
 83M  H4   C9   H3   105.95  3.000
 83M  H4   C9   C10  109.30  3.000
 83M  H3   C9   C10  109.34  3.000
 83M  H4   C9   C8   109.25  3.000
 83M  H3   C9   C8   109.25  3.000
 83M  C10  C9   C8   113.48  3.000
 83M  O18  C16  O17  127.44  3.000
 83M  O18  C16  C15  114.70  3.000
 83M  O17  C16  C15  117.85  3.000
 83M  H6   C6   H5   106.03  3.000
 83M  H6   C6   C7   109.43  3.000
 83M  H5   C6   C7   109.30  3.000
 83M  H6   C6   C5   109.44  3.000
 83M  H5   C6   C5   109.46  3.000
 83M  C7   C6   C5   112.95  3.000
 83M  H8   C5   H7   105.95  3.000
 83M  H8   C5   C4   109.33  3.000
 83M  H7   C5   C4   109.11  3.000
 83M  H8   C5   C6   109.31  3.000
 83M  H7   C5   C6   109.23  3.000
 83M  C4   C5   C6   113.62  3.000
 83M  H9   N23  C15  117.16  3.000
 83M  H9   N23  C14  117.03  3.000
 83M  C15  N23  C14  122.82  3.000
 83M  H11  C1   H10  105.48  3.000
 83M  H11  C1   C14  107.92  3.000
 83M  H10  C1   C14  109.01  3.000
 83M  H11  C1   C2   109.89  3.000
 83M  H10  C1   C2   110.05  3.000
 83M  C14  C1   C2   114.11  3.000
 83M  H13  C2   H12  106.26  3.000
 83M  H13  C2   C3   109.66  3.000
 83M  H12  C2   C3   109.12  3.000
 83M  H13  C2   C1   109.93  3.000
 83M  H12  C2   C1   109.85  3.000
 83M  C3   C2   C1   111.86  3.000
 83M  H15  C3   H14  105.95  3.000
 83M  H15  C3   C4   109.21  3.000
 83M  H14  C3   C4   109.27  3.000
 83M  H15  C3   C2   109.09  3.000
 83M  H14  C3   C2   109.71  3.000
 83M  C4   C3   C2   113.34  3.000
 83M  H17  C4   H16  106.06  3.000
 83M  H17  C4   C3   109.47  3.000
 83M  H16  C4   C3   109.47  3.000
 83M  H17  C4   C5   109.27  3.000
 83M  H16  C4   C5   109.51  3.000
 83M  C3   C4   C5   112.84  3.000
 83M  H19  C7   H18  105.95  3.000
 83M  H19  C7   C6   109.26  3.000
 83M  H18  C7   C6   109.19  3.000
 83M  H19  C7   C8   109.33  3.000
 83M  H18  C7   C8   109.26  3.000
 83M  C6   C7   C8   113.56  3.000
 83M  H22  C13  H21  107.45  3.000
 83M  H22  C13  H20  107.66  3.000
 83M  H21  C13  H20  107.69  3.000
 83M  H22  C13  C12  111.11  3.000
 83M  H21  C13  C12  110.99  3.000
 83M  H20  C13  C12  111.74  3.000
 83M  H24  C12  H23  106.03  3.000
 83M  H24  C12  C11  109.29  3.000
 83M  H23  C12  C11  109.29  3.000
 83M  H24  C12  C13  109.65  3.000
 83M  H23  C12  C13  109.61  3.000
 83M  C11  C12  C13  112.75  3.000
 83M  H26  C11  H25  105.94  3.000
 83M  H26  C11  C10  109.29  3.000
 83M  H25  C11  C10  109.32  3.000
 83M  H26  C11  C12  109.30  3.000
 83M  H25  C11  C12  109.27  3.000
 83M  C10  C11  C12  113.45  3.000
 83M  H28  C10  H27  105.99  3.000
 83M  H28  C10  C11  109.36  3.000
 83M  H27  C10  C11  109.32  3.000
 83M  H28  C10  C9   109.38  3.000
 83M  H27  C10  C9   109.42  3.000
 83M  C11  C10  C9   113.12  3.000
 83M  O15  C14  C1   122.62  3.000
 83M  C1   C14  N23  114.52  3.000
 83M  O15  C14  N23  122.85  3.000
 83M  H29  C15  C19  108.05  3.000
 83M  H29  C15  N23  107.85  3.000
 83M  C19  C15  N23  109.62  3.000
 83M  H29  C15  C16  107.47  3.000
 83M  N23  C15  C16  113.14  3.000
 83M  C19  C15  C16  110.53  3.000
 83M  H30  C17  N24  110.22  3.000
 83M  H30  C17  C22  106.32  3.000
 83M  N24  C17  C22  111.87  3.000
 83M  H30  C17  C18  108.56  3.000
 83M  N24  C17  C18  109.66  3.000
 83M  C22  C17  C18  110.12  3.000
 83M  H32  C18  H31  106.66  3.000
 83M  H32  C18  C23  110.02  3.000
 83M  H31  C18  C23  110.52  3.000
 83M  H32  C18  C17  109.55  3.000
 83M  H31  C18  C17  107.33  3.000
 83M  C23  C18  C17  112.55  3.000
 83M  H34  C19  H33  106.54  3.000
 83M  H34  C19  C20  109.91  3.000
 83M  H33  C19  C20  110.09  3.000
 83M  H34  C19  C15  107.96  3.000
 83M  H33  C19  C15  109.48  3.000
 83M  C20  C19  C15  112.65  3.000
 83M  H36  C20  H35  105.77  3.000
 83M  H36  C20  C21  109.32  3.000
 83M  H35  C20  C21  107.13  3.000
 83M  H36  C20  C19  111.02  3.000
 83M  H35  C20  C19  109.70  3.000
 83M  C21  C20  C19  113.55  3.000
 83M  O22  C21  N24  121.77  3.000
 83M  O22  C21  C20  123.64  3.000
 83M  N24  C21  C20  114.57  3.000
 83M  N31  C22  N30  126.26  3.000
 83M  N31  C22  C17  115.14  3.000
 83M  N30  C22  C17  118.43  3.000
 83M  C28  C23  C24  117.72  3.000
 83M  C24  C23  C18  120.85  3.000
 83M  C28  C23  C18  121.41  3.000
 83M  H37  C24  C25  118.74  3.000
 83M  H37  C24  C23  119.73  3.000
 83M  C25  C24  C23  121.53  3.000
 83M  H38  C25  C26  119.72  3.000
 83M  H38  C25  C24  120.31  3.000
 83M  C26  C25  C24  119.97  3.000
 83M  O29  C26  C27  122.85  3.000
 83M  O29  C26  C25  117.83  3.000
 83M  C27  C26  C25  119.32  3.000
 83M  H39  C27  C28  119.72  3.000
 83M  H39  C27  C26  120.40  3.000
 83M  C28  C27  C26  119.89  3.000
 83M  H40  C28  C27  118.77  3.000
 83M  H40  C28  C23  119.66  3.000
 83M  C27  C28  C23  121.58  3.000
 83M  O30  C29  N32  123.24  3.000
 83M  N32  C29  C34  114.29  3.000
 83M  O30  C29  C34  122.48  3.000
 83M  H42  C32  H41  106.11  3.000
 83M  H42  C32  N30  110.39  3.000
 83M  H41  C32  N30  108.81  3.000
 83M  H42  C32  C33  109.41  3.000
 83M  H41  C32  C33  109.55  3.000
 83M  N30  C32  C33  112.37  3.000
 83M  H44  C33  H43  107.65  3.000
 83M  H44  C33  C34  109.94  3.000
 83M  H43  C33  C34  110.40  3.000
 83M  H44  C33  C32  109.25  3.000
 83M  H43  C33  C32  110.60  3.000
 83M  C34  C33  C32  108.99  3.000
 83M  H45  C34  N31  110.14  3.000
 83M  H45  C34  C33  108.44  3.000
 83M  N31  C34  C33  109.52  3.000
 83M  H45  C34  C29  107.66  3.000
 83M  N31  C34  C29  109.36  3.000
 83M  C33  C34  C29  111.70  3.000
 83M  H47  C35  H46  106.66  3.000
 83M  H47  C35  N32  111.29  3.000
 83M  H46  C35  N32  111.47  3.000
 83M  H47  C35  C36  109.02  3.000
 83M  H46  C35  C36  108.96  3.000
 83M  N32  C35  C36  109.36  3.000
 83M  O39  C36  N40  123.96  3.000
 83M  N40  C36  C35  114.34  3.000
 83M  O39  C36  C35  121.71  3.000
 83M  H48  N24  C21  118.82  3.000
 83M  H48  N24  C17  118.78  3.000
 83M  C21  N24  C17  122.40  3.000
 83M  C32  N30  C22  115.79  3.000
 83M  H49  N31  C34  115.28  3.000
 83M  H49  N31  C22  116.54  3.000
 83M  C34  N31  C22  121.89  3.000
 83M  H52  N40  H51  117.50  3.000
 83M  H52  N40  C36  120.44  3.000
 83M  H51  N40  C36  122.05  3.000
 83M  H54  O29  C26  110.33  3.000
 83M  H50  N32  C35  116.45  3.000
 83M  H50  N32  C29  120.59  3.000
 83M  C35  N32  C29  122.95  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
 83M  CONST_01  C26  C27  C28  C23     0.00   0.0  0
 83M  CONST_02  C26  C25  C24  C23     0.00   0.0  0
 83M  CONST_03  C27  C28  C23  C24     0.00   0.0  0
 83M  CONST_04  C27  C26  C25  C24     0.00   0.0  0
 83M  CONST_05  C28  C23  C24  C25     0.00   0.0  0
 83M  CONST_06  C28  C27  C26  C25     0.00   0.0  0
 83M  CONST_07  N31  C22  N30  C32     0.00   0.0  0
 83M  CONST_09  C27  C28  C23  C18   180.00   0.0  0
 83M  CONST_10  C25  C24  C23  C18   180.00   0.0  0
 83M  CONST_11  O29  C26  C25  C24   180.00   0.0  0
 83M  CONST_12  O29  C26  C27  C28   180.00   0.0  0
 83M  CONST_13  C32  N30  C22  C17   180.00   0.0  0
 83M  CONST_14  C34  N31  C22  C17   180.00   0.0  0
 83M  CONST_15  H39  C27  C28  C23   180.00   0.0  0
 83M  CONST_16  H38  C25  C24  C23   180.00   0.0  0
 83M  CONST_17  H40  C28  C23  C24   180.00   0.0  0
 83M  CONST_18  H37  C24  C25  C26   180.00   0.0  0
 83M  CONST_19  H49  N31  C22  N30   180.00   0.0  0
 83M  CONST_20  C35  N32  C29  C34   180.00   0.0  0
 83M  CONST_21  H50  N32  C29  C34     0.00   0.0  0
 83M  CONST_22  C15  N23  C14  C1    180.00   0.0  0
 83M  CONST_23  O15  C14  N23  C15     0.00   0.0  0
 83M  CONST_24  O22  C21  N24  C17     0.00   0.0  0
 83M  CONST_25  C20  C21  N24  C17   180.00   0.0  0
 83M  CONST_26  O30  C29  N32  C35     0.00   0.0  0
 83M  CONST_27  H9   N23  C14  C1      0.00   0.0  0
 83M  CONST_28  H48  N24  C21  C20     0.00   0.0  0
 83M  CONST_29  H51  N40  C36  C35     0.00   0.0  0
 83M  CONST_30  H52  N40  C36  C35   180.00   0.0  0
 83M  Var_01    C33  C32  N30  C22   -33.42  30.0  1
 83M  Var_02    N30  C32  C33  C34    57.20  30.0  1
 83M  Var_03    C28  C23  C18  C17  -108.44  30.0  2
 83M  Var_04    C5   C6   C7   C8   -179.86  30.0  1
 83M  Var_05    C11  C10  C9   C8   -179.83  30.0  1
 83M  Var_06    C6   C7   C8   C9   -179.47  30.0  3
 83M  Var_07    C12  C11  C10  C9   -179.81  30.0  3
 83M  Var_08    C3   C4   C5   C6   -179.56  30.0  1
 83M  Var_09    C2   C3   C4   C5   -176.95  30.0  2
 83M  Var_10    C2   C1   C14  N23   161.72  30.0  3
 83M  Var_11    C4   C3   C2   C1   -178.70  30.0  3
 83M  Var_12    C14  C1   C2   C3   -173.39  30.0  2
 83M  Var_13    C7   C6   C5   C4   -178.77  30.0  3
 83M  Var_14    C10  C9   C8   C7   -179.91  30.0  3
 83M  Var_15    C10  C11  C12  C13   179.97  30.0  3
 83M  Var_16    C21  C20  C19  C15   179.50  30.0  1
 83M  Var_17    N24  C21  C20  C19  -162.50  30.0  1
 83M  Var_18    C36  C35  N32  C29   179.79  30.0  3
 83M  Var_19    O39  C36  C35  N32    -0.39  30.0  2
 83M  Var_20    H20  C13  C12  C11  -179.20  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
 83M  chir_01  C15  C16  C19  N23  positiv
 83M  chir_02  C17  N24  C18  C22  positiv
 83M  chir_03  C34  N31  C33  C29  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
 83M  plan-1  C18  0.020
 83M  plan-1  C23  0.020
 83M  plan-1  C24  0.020
 83M  plan-1  C25  0.020
 83M  plan-1  C26  0.020
 83M  plan-1  C27  0.020
 83M  plan-1  C28  0.020
 83M  plan-1  O29  0.020
 83M  plan-1  H37  0.020
 83M  plan-1  H38  0.020
 83M  plan-1  H39  0.020
 83M  plan-1  H40  0.020
 83M  plan-2  C17  0.020
 83M  plan-2  C22  0.020
 83M  plan-2  C32  0.020
 83M  plan-2  C34  0.020
 83M  plan-2  N30  0.020
 83M  plan-2  N31  0.020
 83M  plan-2  H49  0.020
 83M  plan-3  C16  0.020
 83M  plan-3  C15  0.020
 83M  plan-3  O18  0.020
 83M  plan-3  O17  0.020
 83M  plan-4  N23  0.020
 83M  plan-4  C1   0.020
 83M  plan-4  C14  0.020
 83M  plan-4  C15  0.020
 83M  plan-4  O15  0.020
 83M  plan-4  H9   0.020
 83M  plan-5  C17  0.020
 83M  plan-5  C20  0.020
 83M  plan-5  C21  0.020
 83M  plan-5  N24  0.020
 83M  plan-5  O22  0.020
 83M  plan-5  H48  0.020
 83M  plan-6  C29  0.020
 83M  plan-6  C34  0.020
 83M  plan-6  C35  0.020
 83M  plan-6  O30  0.020
 83M  plan-6  H50  0.020
 83M  plan-6  N32  0.020
 83M  plan-7  C35  0.020
 83M  plan-7  C36  0.020
 83M  plan-7  N40  0.020
 83M  plan-7  O39  0.020
 83M  plan-7  H51  0.020
 83M  plan-7  H52  0.020

