# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 08:26:39 2021
#   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  101  47  .  2021-08-06  2022-11-17
;
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  -0.419  25.8776  34.1110   9.0455
 83M  C9   C  CH2   0  -0.409  26.0332  35.3281   9.9486
 83M  C16  C  C     0   0.533  26.1390  26.0326   1.0206
 83M  C6   C  CH2   0  -0.422  24.8785  31.7663   8.7937
 83M  C5   C  CH2   0  -0.415  26.1504  31.0657   8.3302
 83M  N23  N  NH1   0  -0.660  25.1662  27.0629   3.0272
 83M  C1   C  CH2   0  -0.586  26.3375  28.3174   4.7329
 83M  C2   C  CH2   0  -0.425  26.9386  27.9518   6.0858
 83M  C3   C  CH2   0  -0.427  27.1570  29.1637   6.9866
 83M  C4   C  CH2   0  -0.418  25.8782  29.8552   7.4451
 83M  C7   C  CH2   0  -0.420  25.1198  32.9653   9.7074
 83M  C13  C  CH3   0  -0.663  27.9244  40.0234  10.4360
 83M  C12  C  CH2   0  -0.419  27.7544  38.8136   9.5276
 83M  C11  C  CH2   0  -0.407  26.9753  37.6825  10.1881
 83M  C10  C  CH2   0  -0.411  26.8035  36.4653   9.2887
 83M  C14  C  C     0   0.584  26.2776  27.1477   3.7794
 83M  C15  C  CH1   0  -0.131  25.0066  26.0324   2.0342
 83M  C17  C  CH1   0  -0.124  20.2906  25.2670  -1.9195
 83M  C18  C  CH2   0  -0.562  20.2766  24.9951  -3.4284
 83M  C19  C  CH2   0  -0.490  23.6571  26.2242   1.3357
 83M  C20  C  CH2   0  -0.587  23.3406  25.1462   0.3058
 83M  C21  C  C     0   0.574  21.8804  25.1898  -0.0919
 83M  C22  C  C     0   0.456  19.7039  26.6410  -1.6393
 83M  C23  C  CR6   0   0.130  20.7115  23.5978  -3.7707
 83M  C24  C  CR16  0  -0.288  19.8670  22.5136  -3.5488
 83M  C25  C  CR16  0  -0.368  20.2637  21.2163  -3.8328
 83M  C26  C  CR6   0   0.340  21.5336  20.9754  -4.3529
 83M  C27  C  CR16  0  -0.323  22.3907  22.0476  -4.5830
 83M  C28  C  CR16  0  -0.314  21.9759  23.3381  -4.2915
 83M  C29  C  C     0   0.556  16.8206  28.4195  -2.1097
 83M  C32  C  CH2   0  -0.335  19.8337  28.9573  -1.5005
 83M  C33  C  CH2   0  -0.506  18.6869  28.8758  -0.5036
 83M  C34  C  CH1   0  -0.182  17.6710  27.8403  -0.9799
 83M  C35  C  CH2   0  -0.417  16.1625  28.2782  -4.4239
 83M  C36  C  C     0   0.507  16.7740  29.5846  -4.9240
 83M  N24  N  NH1   0  -0.632  21.6315  25.1542  -1.4106
 83M  N30  N  N     0  -0.433  20.4349  27.6700  -1.7769
 83M  N31  N  NH1   0  -0.689  18.3679  26.6285  -1.3473
 83M  N40  N  NH2   0  -0.800  15.9426  30.3223  -5.6710
 83M  O15  O  O     0  -0.499  27.1834  26.3323   3.6664
 83M  O17  O  O     0  -0.442  26.5893  25.0265   0.5326
 83M  O18  O  OH1   0  -0.584  26.5209  27.2531   0.6806
 83M  O22  O  O     0  -0.494  20.9834  25.2239   0.7384
 83M  O29  O  OH1   0  -0.633  21.9750  19.7364  -4.6520
 83M  O30  O  O     0  -0.499  16.1528  29.4283  -1.9293
 83M  O39  O  O     0  -0.478  17.9298  29.8928  -4.6883
 83M  H1   H  HCH2  0   0.212  26.8714  33.7731   8.7357
 83M  H2   H  HCH2  0   0.205  25.3576  34.4037   8.1259
 83M  H3   H  HCH2  0   0.206  25.0436  35.6869  10.2530
 83M  H4   H  HCH2  0   0.206  26.5448  35.0327  10.8716
 83M  H5   H  HCH2  0   0.205  24.3050  32.0930   7.9184
 83M  H6   H  HCH2  0   0.216  24.2457  31.0417   9.3162
 83M  H7   H  HCH2  0   0.205  26.7313  30.7534   9.2059
 83M  H8   H  HCH2  0   0.214  26.7851  31.7674   7.7801
 83M  H9   H  HNH1  0   0.408  24.4475  27.7624   3.1225
 83M  H10  H  HCH2  0   0.266  26.9581  29.0851   4.2569
 83M  H11  H  HCH2  0   0.255  25.3460  28.7592   4.8511
 83M  H12  H  HCH2  0   0.224  26.2912  27.2288   6.5918
 83M  H13  H  HCH2  0   0.234  27.8960  27.4525   5.9255
 83M  H14  H  HCH2  0   0.223  27.7211  28.8442   7.8684
 83M  H15  H  HCH2  0   0.211  27.7942  29.8874   6.4660
 83M  H16  H  HCH2  0   0.214  25.2907  30.1774   6.5789
 83M  H17  H  HCH2  0   0.208  25.2516  29.1368   7.9856
 83M  H18  H  HCH2  0   0.215  24.1539  33.3395  10.0621
 83M  H19  H  HCH2  0   0.206  25.6637  32.6417  10.6018
 83M  H20  H  HCH3  0   0.226  28.4900  40.8180   9.9481
 83M  H21  H  HCH3  0   0.216  26.9571  40.4367  10.7279
 83M  H22  H  HCH3  0   0.215  28.4559  39.7547  11.3512
 83M  H23  H  HCH2  0   0.210  28.7380  38.4429   9.2224
 83M  H24  H  HCH2  0   0.210  27.2450  39.1118   8.6060
 83M  H25  H  HCH2  0   0.206  25.9900  38.0518  10.4941
 83M  H26  H  HCH2  0   0.205  27.4854  37.3841  11.1110
 83M  H27  H  HCH2  0   0.206  27.7901  36.1015   8.9801
 83M  H28  H  HCH2  0   0.206  26.2902  36.7628   8.3674
 83M  H29  H  HCH1  0   0.284  25.0163  25.0457   2.5068
 83M  H30  H  HCH1  0   0.272  19.6701  24.5098  -1.4286
 83M  H31  H  HCH2  0   0.268  20.9185  25.7266  -3.9259
 83M  H32  H  HCH2  0   0.272  19.2625  25.1737  -3.7941
 83M  H33  H  HCH2  0   0.261  23.6242  27.2107   0.8655
 83M  H34  H  HCH2  0   0.274  22.8909  26.2130   2.1129
 83M  H35  H  HCH2  0   0.278  23.5300  24.1563   0.7321
 83M  H36  H  HCH2  0   0.264  23.9843  25.2352  -0.5705
 83M  H37  H  HCR6  0   0.251  18.8730  22.6795  -3.1485
 83M  H38  H  HCR6  0   0.270  19.5813  20.3928  -3.6537
 83M  H39  H  HCR6  0   0.262  23.3780  21.8693  -4.9912
 83M  H40  H  HCR6  0   0.250  22.6568  24.1597  -4.4845
 83M  H41  H  HCH2  0   0.234  19.4860  29.4102  -2.4370
 83M  H42  H  HCH2  0   0.230  20.6078  29.6258  -1.1164
 83M  H43  H  HCH2  0   0.251  19.0683  28.5638   0.4713
 83M  H44  H  HCH2  0   0.256  18.2088  29.8451  -0.3702
 83M  H45  H  HCH1  0   0.301  16.9797  27.6070  -0.1664
 83M  H46  H  HCH2  0   0.269  15.0977  28.4109  -4.2204
 83M  H47  H  HCH2  0   0.303  16.2404  27.5407  -5.2239
 83M  H48  H  HNH1  0   0.398  22.3993  25.2498  -2.0549
 83M  H49  H  HNH1  0   0.398  17.9750  25.7614  -1.0188
 83M  H50  H  HNH1  0   0.407  17.4361  26.9566  -3.3646
 83M  H51  H  HNH2  0   0.403  16.2612  31.1736  -6.1042
 83M  H52  H  HNH2  0   0.408  14.9871  30.0528  -5.8302
 83M  H53  H  HOH1  0   0.484  27.2171  27.2060   0.0080
 83M  H54  H  HOH1  0   0.474  21.2978  19.0811  -4.4506
 83M  N32  N  NH1   0  -0.619  16.8441  27.7652  -3.2750

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    1.219  0.020  1.219
 83M  N40  C36  single    1.339  0.020  1.339
 83M  O30  C29  double    1.223  0.020  1.223
 83M  C36  C35  single    1.527  0.020  1.527
 83M  C29  N32  single    1.337  0.020  1.337
 83M  C29  C34  single    1.528  0.020  1.528
 83M  N32  C35  single    1.431  0.020  1.431
 83M  C32  C33  single    1.522  0.020  1.522
 83M  C32  N30  single    1.447  0.020  1.447
 83M  C18  C23  single    1.503  0.020  1.503
 83M  C18  C17  single    1.533  0.020  1.533
 83M  C33  C34  single    1.527  0.020  1.527
 83M  N30  C22  double    1.270  0.020  1.270
 83M  C28  C23  aromatic  1.392  0.020  1.392
 83M  C28  C27  aromatic  1.387  0.020  1.387
 83M  C34  N31  single    1.445  0.020  1.445
 83M  C23  C24  aromatic  1.392  0.020  1.392
 83M  C22  N31  single    1.368  0.020  1.368
 83M  C22  C17  single    1.520  0.020  1.520
 83M  C27  C26  aromatic  1.392  0.020  1.392
 83M  C17  N24  single    1.439  0.020  1.439
 83M  C24  C25  aromatic  1.386  0.020  1.386
 83M  N24  C21  single    1.342  0.020  1.342
 83M  C26  C25  aromatic  1.393  0.020  1.393
 83M  C26  O29  single    1.349  0.020  1.349
 83M  C21  O22  double    1.223  0.020  1.223
 83M  C21  C20  single    1.514  0.020  1.514
 83M  O17  C16  double    1.205  0.020  1.205
 83M  C20  C19  single    1.524  0.020  1.524
 83M  O18  C16  single    1.323  0.020  1.323
 83M  C16  C15  single    1.520  0.020  1.520
 83M  C19  C15  single    1.532  0.020  1.532
 83M  C15  N23  single    1.440  0.020  1.440
 83M  N23  C14  single    1.345  0.020  1.345
 83M  C14  O15  double    1.224  0.020  1.224
 83M  C14  C1   single    1.510  0.020  1.510
 83M  C1   C2   single    1.525  0.020  1.525
 83M  C2   C3   single    1.526  0.020  1.526
 83M  C3   C4   single    1.524  0.020  1.524
 83M  C4   C5   single    1.524  0.020  1.524
 83M  C5   C6   single    1.524  0.020  1.524
 83M  C6   C7   single    1.527  0.020  1.527
 83M  C8   C7   single    1.525  0.020  1.525
 83M  C8   C9   single    1.524  0.020  1.524
 83M  C10  C9   single    1.524  0.020  1.524
 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    0.860  0.020  1.020
 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  O18  H53  single    0.850  0.020  0.980
 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   109.21  3.000
 83M  H1   C8   C7   110.01  3.000
 83M  H2   C8   C9   109.41  3.000
 83M  H1   C8   C9   108.76  3.000
 83M  C7   C8   C9   113.18  3.000
 83M  H4   C9   H3   106.02  3.000
 83M  H4   C9   C10  109.27  3.000
 83M  H3   C9   C10  109.42  3.000
 83M  H4   C9   C8   109.36  3.000
 83M  H3   C9   C8   109.51  3.000
 83M  C10  C9   C8   113.02  3.000
 83M  O18  C16  O17  123.91  3.000
 83M  O18  C16  C15  112.74  3.000
 83M  O17  C16  C15  123.25  3.000
 83M  H6   C6   H5   106.03  3.000
 83M  H6   C6   C7   109.00  3.000
 83M  H5   C6   C7   109.06  3.000
 83M  H6   C6   C5   108.86  3.000
 83M  H5   C6   C5   109.31  3.000
 83M  C7   C6   C5   114.27  3.000
 83M  H8   C5   H7   106.07  3.000
 83M  H8   C5   C4   108.72  3.000
 83M  H7   C5   C4   109.41  3.000
 83M  H8   C5   C6   110.00  3.000
 83M  H7   C5   C6   109.29  3.000
 83M  C4   C5   C6   113.11  3.000
 83M  H9   N23  C15  118.88  3.000
 83M  H9   N23  C14  119.53  3.000
 83M  C15  N23  C14  121.50  3.000
 83M  H11  C1   H10  106.13  3.000
 83M  H11  C1   C14  110.22  3.000
 83M  H10  C1   C14  106.91  3.000
 83M  H11  C1   C2   111.03  3.000
 83M  H10  C1   C2   109.28  3.000
 83M  C14  C1   C2   112.95  3.000
 83M  H13  C2   H12  106.53  3.000
 83M  H13  C2   C3   108.93  3.000
 83M  H12  C2   C3   109.66  3.000
 83M  H13  C2   C1   108.98  3.000
 83M  H12  C2   C1   109.60  3.000
 83M  C3   C2   C1   112.94  3.000
 83M  H15  C3   H14  106.01  3.000
 83M  H15  C3   C4   109.34  3.000
 83M  H14  C3   C4   108.82  3.000
 83M  H15  C3   C2   109.10  3.000
 83M  H14  C3   C2   108.51  3.000
 83M  C4   C3   C2   114.70  3.000
 83M  H17  C4   H16  106.04  3.000
 83M  H17  C4   C3   109.31  3.000
 83M  H16  C4   C3   110.22  3.000
 83M  H17  C4   C5   109.65  3.000
 83M  H16  C4   C5   108.75  3.000
 83M  C3   C4   C5   112.65  3.000
 83M  H19  C7   H18  105.92  3.000
 83M  H19  C7   C6   109.58  3.000
 83M  H18  C7   C6   108.84  3.000
 83M  H19  C7   C8   109.24  3.000
 83M  H18  C7   C8   108.80  3.000
 83M  C6   C7   C8   114.13  3.000
 83M  H22  C13  H21  107.48  3.000
 83M  H22  C13  H20  107.57  3.000
 83M  H21  C13  H20  107.66  3.000
 83M  H22  C13  C12  111.03  3.000
 83M  H21  C13  C12  111.19  3.000
 83M  H20  C13  C12  111.71  3.000
 83M  H24  C12  H23  106.01  3.000
 83M  H24  C12  C11  109.22  3.000
 83M  H23  C12  C11  109.20  3.000
 83M  H24  C12  C13  109.75  3.000
 83M  H23  C12  C13  109.58  3.000
 83M  C11  C12  C13  112.85  3.000
 83M  H26  C11  H25  105.97  3.000
 83M  H26  C11  C10  109.40  3.000
 83M  H25  C11  C10  109.44  3.000
 83M  H26  C11  C12  109.22  3.000
 83M  H25  C11  C12  109.30  3.000
 83M  C10  C11  C12  113.26  3.000
 83M  H28  C10  H27  105.97  3.000
 83M  H28  C10  C11  109.41  3.000
 83M  H27  C10  C11  109.27  3.000
 83M  H28  C10  C9   109.27  3.000
 83M  H27  C10  C9   109.23  3.000
 83M  C11  C10  C9   113.43  3.000
 83M  O15  C14  C1   123.02  3.000
 83M  C1   C14  N23  115.77  3.000
 83M  O15  C14  N23  121.20  3.000
 83M  H29  C15  C19  108.53  3.000
 83M  H29  C15  N23  110.27  3.000
 83M  C19  C15  N23  108.82  3.000
 83M  H29  C15  C16  106.35  3.000
 83M  N23  C15  C16  112.16  3.000
 83M  C19  C15  C16  110.63  3.000
 83M  H30  C17  N24  108.38  3.000
 83M  H30  C17  C22  108.88  3.000
 83M  N24  C17  C22  111.43  3.000
 83M  H30  C17  C18  108.26  3.000
 83M  N24  C17  C18  110.04  3.000
 83M  C22  C17  C18  109.77  3.000
 83M  H32  C18  H31  106.46  3.000
 83M  H32  C18  C23  110.14  3.000
 83M  H31  C18  C23  110.40  3.000
 83M  H32  C18  C17  107.99  3.000
 83M  H31  C18  C17  108.90  3.000
 83M  C23  C18  C17  112.73  3.000
 83M  H34  C19  H33  107.12  3.000
 83M  H34  C19  C20  109.16  3.000
 83M  H33  C19  C20  109.96  3.000
 83M  H34  C19  C15  107.00  3.000
 83M  H33  C19  C15  109.61  3.000
 83M  C20  C19  C15  113.74  3.000
 83M  H36  C20  H35  106.53  3.000
 83M  H36  C20  C21  110.84  3.000
 83M  H35  C20  C21  107.18  3.000
 83M  H36  C20  C19  111.25  3.000
 83M  H35  C20  C19  109.91  3.000
 83M  C21  C20  C19  110.94  3.000
 83M  O22  C21  N24  122.12  3.000
 83M  O22  C21  C20  122.01  3.000
 83M  N24  C21  C20  115.85  3.000
 83M  N31  C22  N30  126.37  3.000
 83M  N31  C22  C17  114.09  3.000
 83M  N30  C22  C17  119.37  3.000
 83M  C28  C23  C24  117.73  3.000
 83M  C24  C23  C18  120.81  3.000
 83M  C28  C23  C18  121.44  3.000
 83M  H37  C24  C25  118.77  3.000
 83M  H37  C24  C23  119.72  3.000
 83M  C25  C24  C23  121.51  3.000
 83M  H38  C25  C26  120.26  3.000
 83M  H38  C25  C24  119.79  3.000
 83M  C26  C25  C24  119.95  3.000
 83M  O29  C26  C27  117.99  3.000
 83M  O29  C26  C25  122.68  3.000
 83M  C27  C26  C25  119.33  3.000
 83M  H39  C27  C28  120.34  3.000
 83M  H39  C27  C26  119.80  3.000
 83M  C28  C27  C26  119.86  3.000
 83M  H40  C28  C27  118.68  3.000
 83M  H40  C28  C23  119.71  3.000
 83M  C27  C28  C23  121.61  3.000
 83M  O30  C29  N32  122.81  3.000
 83M  N32  C29  C34  116.70  3.000
 83M  O30  C29  C34  120.49  3.000
 83M  H42  C32  H41  105.80  3.000
 83M  H42  C32  N30  108.48  3.000
 83M  H41  C32  N30  109.62  3.000
 83M  H42  C32  C33  109.66  3.000
 83M  H41  C32  C33  110.03  3.000
 83M  N30  C32  C33  112.98  3.000
 83M  H44  C33  H43  107.35  3.000
 83M  H44  C33  C34  110.48  3.000
 83M  H43  C33  C34  108.48  3.000
 83M  H44  C33  C32  111.31  3.000
 83M  H43  C33  C32  109.68  3.000
 83M  C34  C33  C32  109.47  3.000
 83M  H45  C34  N31  108.37  3.000
 83M  H45  C34  C33  109.48  3.000
 83M  N31  C34  C33  109.10  3.000
 83M  H45  C34  C29  106.22  3.000
 83M  N31  C34  C29  113.46  3.000
 83M  C33  C34  C29  110.11  3.000
 83M  H47  C35  H46  106.76  3.000
 83M  H47  C35  N32  108.20  3.000
 83M  H46  C35  N32  111.00  3.000
 83M  H47  C35  C36  108.04  3.000
 83M  H46  C35  C36  110.34  3.000
 83M  N32  C35  C36  112.27  3.000
 83M  O39  C36  N40  123.86  3.000
 83M  N40  C36  C35  113.92  3.000
 83M  O39  C36  C35  122.19  3.000
 83M  H48  N24  C21  118.99  3.000
 83M  H48  N24  C17  118.49  3.000
 83M  C21  N24  C17  121.21  3.000
 83M  C32  N30  C22  117.45  3.000
 83M  H49  N31  C34  116.80  3.000
 83M  H49  N31  C22  117.30  3.000
 83M  C34  N31  C22  121.17  3.000
 83M  H52  N40  H51  117.34  3.000
 83M  H52  N40  C36  122.05  3.000
 83M  H51  N40  C36  120.61  3.000
 83M  H53  O18  C16  109.93  3.000
 83M  H54  O29  C26  110.38  3.000
 83M  H50  N32  C35  119.79  3.000
 83M  H50  N32  C29  118.77  3.000
 83M  C35  N32  C29  121.07  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_08  N30  C22  N31  C34     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_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   180.00   0.0  0
 83M  CONST_30  H52  N40  C36  C35     0.00   0.0  0
 83M  CONST_31  H53  O18  C16  C15   180.00   0.0  0
 83M  Var_01    C33  C32  N30  C22    26.94  30.0  1
 83M  Var_02    N30  C32  C33  C34   -53.47  30.0  1
 83M  Var_03    C28  C23  C18  C17  -104.08  30.0  2
 83M  Var_04    C5   C6   C7   C8     63.64  30.0  2
 83M  Var_05    C11  C10  C9   C8   -179.49  30.0  1
 83M  Var_06    C6   C7   C8   C9    176.53  30.0  3
 83M  Var_07    C12  C11  C10  C9    179.60  30.0  3
 83M  Var_08    C3   C4   C5   C6    179.94  30.0  1
 83M  Var_09    C2   C3   C4   C5   -179.45  30.0  2
 83M  Var_10    C2   C1   C14  N23   140.23  30.0  3
 83M  Var_11    C4   C3   C2   C1     66.36  30.0  3
 83M  Var_12    C14  C1   C2   C3    172.97  30.0  1
 83M  Var_13    C7   C6   C5   C4    178.74  30.0  3
 83M  Var_14    C10  C9   C8   C7    179.40  30.0  3
 83M  Var_15    C10  C11  C12  C13  -179.81  30.0  3
 83M  Var_16    C21  C20  C19  C15   165.93  30.0  1
 83M  Var_17    N24  C21  C20  C19   132.25  30.0  2
 83M  Var_18    C36  C35  N32  C29    66.04  30.0  3
 83M  Var_19    O39  C36  C35  N32    23.53  30.0  2
 83M  Var_20    H20  C13  C12  C11   179.59  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  O17  0.020
 83M  plan-3  O18  0.020
 83M  plan-3  H53  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

