# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 17:38:04 2020
#   Inital geometry file: a 225 line input string
#   Ligand name: "(2~{R},5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]3CCC[N@](N3)C(=O)[C@H](Cc4cccc(O)c4)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C
#
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
 78X  78X  "11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone"  peptide  95  47  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_78X
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
 78X  N1   N  NT    0  -0.346   1.4161   2.7283  -0.4506
 78X  N2   N  NH1   0  -0.444   0.2491   3.2013  -1.0407
 78X  C5   C  CH2   0  -0.454  -0.8240   3.5904   1.1783
 78X  C6   C  CH2   0  -0.486   0.6096   4.0518   1.4366
 78X  C7   C  CH2   0  -0.309   1.6309   3.0271   0.9739
 78X  C8   C  CH1   0  -0.219  -0.8875   2.8806  -0.1966
 78X  C23  C  C     0   0.572   0.5482  -3.9428   0.9108
 78X  C24  C  CH1   0  -0.423  -0.8446  -3.9854   1.5591
 78X  C25  C  CH3   0  -0.667  -0.9346  -5.1614   2.5259
 78X  C26  C  CH1   0   0.103  -2.0320  -3.9811   0.5714
 78X  C27  C  CH2   0  -0.461  -3.3628  -4.0073   1.3328
 78X  C28  C  CH2   0  -0.515  -4.6100  -3.6139   0.5250
 78X  C29  C  C     0   0.605  -2.1721   3.1606  -0.9435
 78X  C30  C  CH1   0  -0.029  -4.5498   3.1293  -0.7003
 78X  C31  C  CR6   0   0.123  -5.4688   2.2352   0.1043
 78X  C32  C  CR16  0  -0.377  -5.2306   0.8643   0.1218
 78X  C33  C  CR6   0   0.175  -6.0542  -0.0151   0.8276
 78X  C34  C  CR16  0  -0.329  -7.1477   0.5181   1.5161
 78X  C35  C  CR16  0  -0.220  -7.3974   1.8790   1.5033
 78X  C36  C  CR16  0  -0.329  -6.5608   2.7390   0.8048
 78X  C37  C  C1    0  -0.295  -5.8270  -1.4641   0.8911
 78X  C38  C  C1    0  -0.204  -4.7947  -2.1352   0.3774
 78X  C40  C  CH3   0  -0.712  -4.8809   4.6077  -0.6459
 78X  O44  O  O     0  -0.490   1.4234  -4.7417   1.2103
 78X  O45  O  O     0  -0.440  -2.2351   3.5585  -2.0774
 78X  O46  O  O2    0  -0.507  -1.9523  -2.8320  -0.2567
 78X  O47  O  O2    0  -0.463  -3.2215   2.9020  -0.1751
 78X  N3   N  NH1   0  -0.647   3.1917  -0.3112  -0.5572
 78X  C10  C  CH1   0  -0.157   3.2909   1.1262  -0.4465
 78X  C11  C  CH2   0  -0.565   4.5616   1.6268  -1.1454
 78X  C12  C  CR6   0   0.146   5.8106   1.0335  -0.5545
 78X  C17  C  CR16  0  -0.364   6.4657  -0.0168  -1.1892
 78X  C16  C  CR16  0  -0.228   7.5966  -0.5804  -0.6078
 78X  C13  C  CR16  0  -0.432   6.3020   1.5127   0.6570
 78X  C14  C  CR6   0   0.376   7.4353   0.9496   1.2337
 78X  C15  C  CR16  0  -0.348   8.0862  -0.1076   0.5968
 78X  O42  O  OH1   0  -0.631   7.9463   1.3869   2.4010
 78X  C9   C  C     0   0.561   2.0762   1.7639  -1.1350
 78X  O41  O  O     0  -0.470   1.7996   1.4396  -2.2742
 78X  N4   N  NH1   0  -0.630   0.7548  -2.9224   0.0588
 78X  C19  C  CH1   0  -0.207   2.0485  -2.4678  -0.3758
 78X  C18  C  C     0   0.577   2.0779  -0.9495  -0.1740
 78X  O43  O  O     0  -0.473   1.1271  -0.3440   0.2996
 78X  C20  C  CH1   0  -0.233   2.3939  -2.8709  -1.8258
 78X  C21  C  CH3   0  -0.650   2.3497  -4.3843  -1.9931
 78X  C22  C  CH3   0  -0.692   1.5038  -2.1819  -2.8529
 78X  H2   H  HNH1  0   0.369   0.3277   4.2009  -1.1926
 78X  H10  H  HCH2  0   0.251  -1.1523   2.9036   1.9588
 78X  H11  H  HCH2  0   0.251  -1.4899   4.4542   1.2155
 78X  H6   H  HCH2  0   0.246   0.7998   5.0057   0.9401
 78X  H5   H  HCH2  0   0.267   0.7632   4.2304   2.5008
 78X  H3   H  HCH2  0   0.251   1.5355   2.1163   1.5703
 78X  H4   H  HCH2  0   0.258   2.6367   3.4225   1.1287
 78X  H8   H  HCH1  0   0.303  -0.8511   1.7979  -0.0347
 78X  H26  H  HCH1  0   0.266  -0.9242  -3.0584   2.1431
 78X  H27  H  HCH3  0   0.244  -0.0786  -5.1817   3.1965
 78X  H28  H  HCH3  0   0.240  -1.8266  -5.0905   3.1442
 78X  H29  H  HCH3  0   0.226  -0.9669  -6.1154   1.9973
 78X  H30  H  HCH1  0   0.223  -1.9674  -4.8836  -0.0532
 78X  H31  H  HCH2  0   0.251  -3.5151  -5.0203   1.7102
 78X  H32  H  HCH2  0   0.233  -3.3005  -3.3595   2.2136
 78X  H33  H  HCH2  0   0.239  -4.5810  -4.0949  -0.4577
 78X  H34  H  HCH2  0   0.252  -5.4856  -4.0264   1.0315
 78X  H35  H  HCH1  0   0.260  -4.5703   2.7955  -1.7417
 78X  H36  H  HCR6  0   0.241  -4.3845   0.4739  -0.4317
 78X  H37  H  HCR6  0   0.253  -7.8052  -0.1437   2.0674
 78X  H38  H  HCR6  0   0.258  -8.2480   2.2775   2.0408
 78X  H39  H  HCR6  0   0.258  -6.7754   3.7988   0.8106
 78X  H40  H  H     0   0.239  -6.5855  -2.0208   1.4359
 78X  H41  H  H     0   0.250  -4.0188  -1.5963  -0.1530
 78X  H42  H  HCH3  0   0.239  -1.9130  -2.1371  -2.1587
 78X  H43  H  HCH3  0   0.224  -1.4356  -3.8376  -2.0053
 78X  H44  H  HCH3  0   0.227  -3.1415  -3.3791  -1.8853
 78X  H45  H  HCH3  0   0.241  -4.8359   4.9919   0.3734
 78X  H46  H  HCH3  0   0.262  -4.1910   5.1802  -1.2627
 78X  H47  H  HCH3  0   0.250  -5.8833   4.7836  -1.0352
 78X  H1   H  HNH1  0   0.403   3.9849  -0.8290  -0.9011
 78X  H12  H  HCH1  0   0.287   3.3507   1.3963   0.6088
 78X  H13  H  HCH2  0   0.276   4.4987   1.3889  -2.2090
 78X  H14  H  HCH2  0   0.281   4.5866   2.7156  -1.0607
 78X  H17  H  HCR6  0   0.257   6.1056  -0.3856  -2.1428
 78X  H16  H  HCR6  0   0.260   8.1066  -1.3954  -1.1049
 78X  H7   H  HCR6  0   0.263   5.8000   2.3388   1.1518
 78X  H15  H  HCR6  0   0.264   8.9693  -0.5448   1.0456
 78X  H48  H  HOH1  0   0.475   7.4171   2.1127   2.7506
 78X  H9   H  HNH1  0   0.400  -0.0209  -2.2920  -0.0761
 78X  H18  H  HCH1  0   0.290   2.8072  -2.9082   0.2798
 78X  H19  H  HCH1  0   0.222   3.4279  -2.5574  -2.0047
 78X  H20  H  HCH3  0   0.221   1.3375  -4.7668  -1.8535
 78X  H21  H  HCH3  0   0.232   2.6707  -4.6587  -2.9987
 78X  H22  H  HCH3  0   0.230   3.0023  -4.8898  -1.2815
 78X  H23  H  HCH3  0   0.249   1.5950  -1.0963  -2.8176
 78X  H24  H  HCH3  0   0.236   1.7726  -2.5014  -3.8604
 78X  H25  H  HCH3  0   0.223   0.4541  -2.4371  -2.7030
 78X  C39  C  CH3   0  -0.433  -2.1228  -3.0696  -1.6357

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
 78X  O41  C9   double    1.216  0.020  1.216
 78X  C6   C7   single    1.519  0.020  1.519
 78X  C6   C5   single    1.528  0.020  1.528
 78X  C7   N1   single    1.471  0.020  1.471
 78X  C9   N1   single    1.354  0.020  1.354
 78X  C9   C10  single    1.535  0.020  1.535
 78X  C11  C10  single    1.534  0.020  1.534
 78X  C11  C12  single    1.504  0.020  1.504
 78X  N1   N2   single    1.391  0.020  1.391
 78X  C21  C20  single    1.523  0.020  1.523
 78X  C5   C8   single    1.549  0.020  1.549
 78X  C10  N3   single    1.445  0.020  1.445
 78X  N3   C18  single    1.340  0.020  1.340
 78X  C12  C17  aromatic  1.391  0.020  1.391
 78X  C12  C13  aromatic  1.392  0.020  1.392
 78X  C8   N2   single    1.452  0.020  1.452
 78X  C8   C29  single    1.512  0.020  1.512
 78X  C17  C16  aromatic  1.391  0.020  1.391
 78X  C22  C20  single    1.524  0.020  1.524
 78X  C20  C19  single    1.544  0.020  1.544
 78X  C13  C14  aromatic  1.391  0.020  1.391
 78X  C19  C18  single    1.532  0.020  1.532
 78X  C19  N4   single    1.438  0.020  1.438
 78X  C18  O43  double    1.223  0.020  1.223
 78X  O44  C23  double    1.222  0.020  1.222
 78X  C16  C15  aromatic  1.384  0.020  1.384
 78X  C14  C15  aromatic  1.395  0.020  1.395
 78X  C14  O42  single    1.347  0.020  1.347
 78X  C29  O47  single    1.326  0.020  1.326
 78X  C29  O45  double    1.203  0.020  1.203
 78X  N4   C23  single    1.345  0.020  1.345
 78X  O47  C30  single    1.446  0.020  1.446
 78X  C23  C24  single    1.537  0.020  1.537
 78X  C40  C30  single    1.516  0.020  1.516
 78X  C30  C31  single    1.514  0.020  1.514
 78X  C24  C25  single    1.525  0.020  1.525
 78X  C24  C26  single    1.544  0.020  1.544
 78X  C32  C31  aromatic  1.392  0.020  1.392
 78X  C32  C33  aromatic  1.396  0.020  1.396
 78X  C31  C36  single    1.392  0.020  1.392
 78X  C27  C26  single    1.533  0.020  1.533
 78X  C27  C28  single    1.537  0.020  1.537
 78X  C37  C33  single    1.468  0.020  1.468
 78X  C37  C38  double    1.334  0.020  1.334
 78X  C26  O46  single    1.419  0.020  1.419
 78X  O46  C39  single    1.410  0.020  1.410
 78X  C28  C38  single    1.497  0.020  1.497
 78X  C33  C34  single    1.398  0.020  1.398
 78X  C36  C35  aromatic  1.388  0.020  1.388
 78X  C34  C35  aromatic  1.384  0.020  1.384
 78X  N3   H1   single    0.860  0.020  1.020
 78X  N2   H2   single    0.890  0.020  1.040
 78X  C7   H3   single    0.970  0.020  1.090
 78X  C7   H4   single    0.970  0.020  1.090
 78X  C6   H5   single    0.970  0.020  1.090
 78X  C6   H6   single    0.970  0.020  1.090
 78X  C13  H7   single    0.930  0.020  1.080
 78X  C8   H8   single    0.970  0.020  1.090
 78X  N4   H9   single    0.860  0.020  1.020
 78X  C5   H10  single    0.970  0.020  1.090
 78X  C5   H11  single    0.970  0.020  1.090
 78X  C10  H12  single    0.970  0.020  1.090
 78X  C11  H13  single    0.970  0.020  1.090
 78X  C11  H14  single    0.970  0.020  1.090
 78X  C15  H15  single    0.930  0.020  1.080
 78X  C16  H16  single    0.930  0.020  1.080
 78X  C17  H17  single    0.930  0.020  1.080
 78X  C19  H18  single    0.970  0.020  1.090
 78X  C20  H19  single    0.970  0.020  1.090
 78X  C21  H20  single    0.970  0.020  1.090
 78X  C21  H21  single    0.970  0.020  1.090
 78X  C21  H22  single    0.970  0.020  1.090
 78X  C22  H23  single    0.970  0.020  1.090
 78X  C22  H24  single    0.970  0.020  1.090
 78X  C22  H25  single    0.970  0.020  1.090
 78X  C24  H26  single    0.970  0.020  1.090
 78X  C25  H27  single    0.970  0.020  1.090
 78X  C25  H28  single    0.970  0.020  1.090
 78X  C25  H29  single    0.970  0.020  1.090
 78X  C26  H30  single    0.970  0.020  1.090
 78X  C27  H31  single    0.970  0.020  1.090
 78X  C27  H32  single    0.970  0.020  1.090
 78X  C28  H33  single    0.970  0.020  1.090
 78X  C28  H34  single    0.970  0.020  1.090
 78X  C30  H35  single    0.970  0.020  1.090
 78X  C32  H36  single    0.930  0.020  1.080
 78X  C34  H37  single    0.930  0.020  1.080
 78X  C35  H38  single    0.930  0.020  1.080
 78X  C36  H39  single    0.930  0.020  1.080
 78X  C37  H40  single    0.930  0.020  1.080
 78X  C38  H41  single    0.930  0.020  1.080
 78X  C39  H42  single    0.970  0.020  1.090
 78X  C39  H43  single    0.970  0.020  1.090
 78X  C39  H44  single    0.970  0.020  1.090
 78X  C40  H45  single    0.970  0.020  1.090
 78X  C40  H46  single    0.970  0.020  1.090
 78X  C40  H47  single    0.970  0.020  1.090
 78X  O42  H48  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
 78X  C9   N1   C7   124.25  3.000
 78X  C9   N1   N2   115.90  3.000
 78X  C7   N1   N2   117.66  3.000
 78X  H2   N2   C8   111.44  3.000
 78X  H2   N2   N1   109.50  3.000
 78X  C8   N2   N1   109.58  3.000
 78X  H11  C5   H10  106.88  3.000
 78X  H11  C5   C8   111.60  3.000
 78X  H10  C5   C8   109.54  3.000
 78X  H11  C5   C6   109.13  3.000
 78X  H10  C5   C6   110.59  3.000
 78X  C8   C5   C6   109.09  3.000
 78X  H5   C6   H6   106.03  3.000
 78X  H6   C6   C7   109.49  3.000
 78X  H5   C6   C7   108.26  3.000
 78X  H6   C6   C5   110.50  3.000
 78X  H5   C6   C5   110.29  3.000
 78X  C7   C6   C5   112.07  3.000
 78X  H4   C7   H3   107.75  3.000
 78X  H4   C7   C6   109.39  3.000
 78X  H3   C7   C6   109.71  3.000
 78X  H4   C7   N1   110.20  3.000
 78X  H3   C7   N1   110.27  3.000
 78X  C6   C7   N1   109.50  3.000
 78X  H8   C8   C29  106.51  3.000
 78X  H8   C8   C5   108.70  3.000
 78X  C29  C8   C5   112.86  3.000
 78X  H8   C8   N2   106.16  3.000
 78X  C29  C8   N2   109.69  3.000
 78X  C5   C8   N2   112.51  3.000
 78X  N4   C23  O44  122.75  3.000
 78X  N4   C23  C24  115.30  3.000
 78X  O44  C23  C24  121.84  3.000
 78X  H26  C24  C26  106.37  3.000
 78X  H26  C24  C25  108.02  3.000
 78X  C26  C24  C25  111.24  3.000
 78X  H26  C24  C23  105.46  3.000
 78X  C26  C24  C23  115.28  3.000
 78X  C25  C24  C23  110.01  3.000
 78X  H29  C25  H28  107.95  3.000
 78X  H29  C25  H27  107.81  3.000
 78X  H28  C25  H27  107.23  3.000
 78X  H29  C25  C24  111.64  3.000
 78X  H28  C25  C24  111.00  3.000
 78X  H27  C25  C24  111.03  3.000
 78X  H30  C26  O46  109.26  3.000
 78X  H30  C26  C27  108.60  3.000
 78X  O46  C26  C27  110.64  3.000
 78X  H30  C26  C24  108.41  3.000
 78X  O46  C26  C24  109.41  3.000
 78X  C27  C26  C24  110.47  3.000
 78X  H32  C27  H31  106.19  3.000
 78X  H32  C27  C28  108.50  3.000
 78X  H31  C27  C28  107.82  3.000
 78X  H32  C27  C26  109.87  3.000
 78X  H31  C27  C26  107.98  3.000
 78X  C28  C27  C26  116.03  3.000
 78X  H34  C28  H33  105.76  3.000
 78X  H34  C28  C38  108.65  3.000
 78X  H33  C28  C38  110.41  3.000
 78X  H34  C28  C27  108.06  3.000
 78X  H33  C28  C27  109.74  3.000
 78X  C38  C28  C27  113.87  3.000
 78X  O47  C29  O45  124.69  3.000
 78X  O45  C29  C8   124.83  3.000
 78X  O47  C29  C8   110.48  3.000
 78X  H35  C30  O47  108.36  3.000
 78X  H35  C30  C40  109.13  3.000
 78X  O47  C30  C40  109.93  3.000
 78X  H35  C30  C31  108.32  3.000
 78X  C40  C30  C31  115.11  3.000
 78X  O47  C30  C31  105.76  3.000
 78X  C36  C31  C32  118.98  3.000
 78X  C36  C31  C30  122.01  3.000
 78X  C32  C31  C30  118.99  3.000
 78X  H36  C32  C33  119.45  3.000
 78X  H36  C32  C31  118.82  3.000
 78X  C33  C32  C31  121.73  3.000
 78X  C37  C33  C34  118.44  3.000
 78X  C34  C33  C32  118.04  3.000
 78X  C37  C33  C32  123.52  3.000
 78X  H37  C34  C35  119.73  3.000
 78X  H37  C34  C33  119.49  3.000
 78X  C35  C34  C33  120.78  3.000
 78X  H38  C35  C36  119.70  3.000
 78X  H38  C35  C34  119.96  3.000
 78X  C36  C35  C34  120.35  3.000
 78X  H39  C36  C35  119.01  3.000
 78X  H39  C36  C31  120.87  3.000
 78X  C35  C36  C31  120.12  3.000
 78X  H40  C37  C38  118.37  3.000
 78X  H40  C37  C33  114.78  3.000
 78X  C38  C37  C33  126.84  3.000
 78X  H41  C38  C37  119.50  3.000
 78X  H41  C38  C28  116.82  3.000
 78X  C37  C38  C28  123.65  3.000
 78X  H47  C40  H46  107.21  3.000
 78X  H47  C40  H45  108.37  3.000
 78X  H46  C40  H45  108.56  3.000
 78X  H47  C40  C30  110.22  3.000
 78X  H46  C40  C30  110.75  3.000
 78X  H45  C40  C30  111.60  3.000
 78X  C39  O46  C26  115.33  3.000
 78X  C30  O47  C29  119.05  3.000
 78X  H1   N3   C18  120.48  3.000
 78X  H1   N3   C10  118.89  3.000
 78X  C18  N3   C10  120.60  3.000
 78X  H12  C10  C9   111.99  3.000
 78X  H12  C10  C11  108.33  3.000
 78X  C9   C10  C11  108.39  3.000
 78X  H12  C10  N3   108.91  3.000
 78X  C11  C10  N3   110.27  3.000
 78X  C9   C10  N3   108.94  3.000
 78X  H14  C11  H13  107.10  3.000
 78X  H14  C11  C12  110.11  3.000
 78X  H13  C11  C12  110.17  3.000
 78X  H14  C11  C10  107.99  3.000
 78X  H13  C11  C10  108.97  3.000
 78X  C12  C11  C10  112.35  3.000
 78X  C13  C12  C17  119.38  3.000
 78X  C13  C12  C11  119.95  3.000
 78X  C17  C12  C11  120.65  3.000
 78X  H17  C17  C16  120.00  3.000
 78X  H17  C17  C12  120.12  3.000
 78X  C16  C17  C12  119.88  3.000
 78X  H16  C16  C15  119.37  3.000
 78X  H16  C16  C17  119.76  3.000
 78X  C15  C16  C17  120.87  3.000
 78X  H7   C13  C14  119.73  3.000
 78X  H7   C13  C12  119.67  3.000
 78X  C14  C13  C12  120.60  3.000
 78X  O42  C14  C15  117.68  3.000
 78X  O42  C14  C13  122.48  3.000
 78X  C15  C14  C13  119.84  3.000
 78X  H15  C15  C14  119.81  3.000
 78X  H15  C15  C16  120.76  3.000
 78X  C14  C15  C16  119.43  3.000
 78X  H48  O42  C14  110.52  3.000
 78X  O41  C9   C10  119.30  3.000
 78X  C10  C9   N1   117.05  3.000
 78X  O41  C9   N1   123.53  3.000
 78X  H9   N4   C19  116.98  3.000
 78X  H9   N4   C23  116.15  3.000
 78X  C19  N4   C23  124.69  3.000
 78X  H18  C19  C20  107.59  3.000
 78X  H18  C19  C18  107.84  3.000
 78X  C20  C19  C18  112.22  3.000
 78X  H18  C19  N4   108.37  3.000
 78X  C18  C19  N4   106.90  3.000
 78X  C20  C19  N4   113.73  3.000
 78X  O43  C18  C19  121.80  3.000
 78X  O43  C18  N3   121.43  3.000
 78X  C19  C18  N3   116.77  3.000
 78X  H19  C20  C22  108.18  3.000
 78X  H19  C20  C21  107.09  3.000
 78X  C22  C20  C21  110.99  3.000
 78X  H19  C20  C19  106.85  3.000
 78X  C22  C20  C19  112.60  3.000
 78X  C21  C20  C19  110.86  3.000
 78X  H22  C21  H21  108.00  3.000
 78X  H22  C21  H20  108.02  3.000
 78X  H21  C21  H20  107.63  3.000
 78X  H22  C21  C20  111.82  3.000
 78X  H21  C21  C20  110.04  3.000
 78X  H20  C21  C20  111.17  3.000
 78X  H25  C22  H24  107.20  3.000
 78X  H25  C22  H23  108.01  3.000
 78X  H24  C22  H23  107.52  3.000
 78X  H25  C22  C20  111.33  3.000
 78X  H24  C22  C20  110.26  3.000
 78X  H23  C22  C20  112.31  3.000
 78X  H44  C39  H43  108.01  3.000
 78X  H44  C39  H42  108.19  3.000
 78X  H43  C39  H42  108.51  3.000
 78X  H44  C39  O46  112.56  3.000
 78X  H43  C39  O46  111.87  3.000
 78X  H42  C39  O46  107.58  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
 78X  CONST_01  C34  C33  C32  C31     0.00   0.0  0
 78X  CONST_02  C34  C35  C36  C31     0.00   0.0  0
 78X  CONST_03  C35  C36  C31  C32     0.00   0.0  0
 78X  CONST_04  C35  C34  C33  C32     0.00   0.0  0
 78X  CONST_05  C36  C31  C32  C33     0.00   0.0  0
 78X  CONST_06  C36  C35  C34  C33     0.00   0.0  0
 78X  CONST_07  C15  C16  C17  C12     0.00   0.0  0
 78X  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 78X  CONST_09  C14  C13  C12  C17     0.00   0.0  0
 78X  CONST_10  C14  C15  C16  C17     0.00   0.0  0
 78X  CONST_11  C13  C12  C17  C16     0.00   0.0  0
 78X  CONST_12  C13  C14  C15  C16     0.00   0.0  0
 78X  CONST_13  C10  C9   N1   N2    180.00   0.0  0
 78X  CONST_14  C10  C9   N1   C7      0.00   0.0  0
 78X  CONST_16  C19  C18  N3   C10   180.00   0.0  0
 78X  CONST_17  C16  C17  C12  C11   180.00   0.0  0
 78X  CONST_18  C14  C13  C12  C11   180.00   0.0  0
 78X  CONST_19  O42  C14  C13  C12   180.00   0.0  0
 78X  CONST_20  O42  C14  C15  C16   180.00   0.0  0
 78X  CONST_21  O41  C9   N1   N2      0.00   0.0  0
 78X  CONST_22  O41  C9   N1   C7    180.00   0.0  0
 78X  CONST_23  C19  N4   C23  O44     0.00   0.0  0
 78X  CONST_24  O43  C18  N3   C10     0.00   0.0  0
 78X  CONST_25  H36  C32  C31  C30     0.00   0.0  0
 78X  CONST_26  H39  C36  C31  C30     0.00   0.0  0
 78X  CONST_27  H38  C35  C36  C31   180.00   0.0  0
 78X  CONST_28  H37  C34  C33  C32   180.00   0.0  0
 78X  CONST_29  H16  C16  C17  C12   180.00   0.0  0
 78X  CONST_30  H7   C13  C12  C17   180.00   0.0  0
 78X  CONST_31  H15  C15  C16  C17   180.00   0.0  0
 78X  CONST_32  H17  C17  C12  C13   180.00   0.0  0
 78X  CONST_33  H9   N4   C23  C24     0.00   0.0  0
 78X  CONST_34  H1   N3   C18  C19     0.00   0.0  0
 78X  Var_01    C33  C37  C38  C28   177.83   0.0  0
 78X  Var_02    C5   C6   C7   N1     56.09  30.0  1
 78X  Var_03    C6   C7   N1   N2    -11.04  30.0  3
 78X  Var_04    C8   C5   C6   C7    -39.59  30.0  1
 78X  Var_05    C8   N2   N1   C7    -47.90  30.0  1
 78X  Var_06    C38  C28  C27  C26   -80.44  30.0  1
 78X  Var_07    C37  C38  C28  C27  -115.69  30.0  1
 78X  Var_08    C38  C37  C33  C32     4.39  30.0  1
 78X  Var_09    O45  C29  O47  C30    -1.28  30.0  1
 78X  Var_10    C17  C12  C11  C10   101.43  30.0  2
 78X  Var_11    H41  C38  C37  C33    -0.14   0.0  0
 78X  Var_12    H42  C39  O46  C26  -172.90  30.0  3
 78X  Var_13    H20  C21  C20  C19    65.25  30.0  3
 78X  Var_14    H23  C22  C20  C19    60.74  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
 78X  chir_01  C8   C5   N2   C29  positiv
 78X  chir_02  C24  C23  C25  C26  positiv
 78X  chir_03  C26  O46  C27  C24  positiv
 78X  chir_04  C30  O47  C40  C31  positiv
 78X  chir_05  C10  N3   C9   C11  positiv
 78X  chir_06  C19  N4   C20  C18  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
 78X  plan-1  C8   0.020
 78X  plan-1  C29  0.020
 78X  plan-1  O45  0.020
 78X  plan-1  O47  0.020
 78X  plan-2  C28  0.020
 78X  plan-2  C33  0.020
 78X  plan-2  C37  0.020
 78X  plan-2  C38  0.020
 78X  plan-2  H40  0.020
 78X  plan-2  H41  0.020
 78X  plan-3  C30  0.020
 78X  plan-3  C31  0.020
 78X  plan-3  C32  0.020
 78X  plan-3  C33  0.020
 78X  plan-3  C34  0.020
 78X  plan-3  C35  0.020
 78X  plan-3  C36  0.020
 78X  plan-3  C37  0.020
 78X  plan-3  H36  0.020
 78X  plan-3  H37  0.020
 78X  plan-3  H38  0.020
 78X  plan-3  H39  0.020
 78X  plan-4  C11  0.020
 78X  plan-4  C12  0.020
 78X  plan-4  C17  0.020
 78X  plan-4  C16  0.020
 78X  plan-4  C13  0.020
 78X  plan-4  C14  0.020
 78X  plan-4  C15  0.020
 78X  plan-4  O42  0.020
 78X  plan-4  H17  0.020
 78X  plan-4  H16  0.020
 78X  plan-4  H7   0.020
 78X  plan-4  H15  0.020
 78X  plan-5  N1   0.020
 78X  plan-5  N2   0.020
 78X  plan-5  C7   0.020
 78X  plan-5  C10  0.020
 78X  plan-5  C9   0.020
 78X  plan-5  O41  0.020
 78X  plan-6  N3   0.020
 78X  plan-6  C10  0.020
 78X  plan-6  C19  0.020
 78X  plan-6  C18  0.020
 78X  plan-6  O43  0.020
 78X  plan-6  H1   0.020
 78X  plan-7  C23  0.020
 78X  plan-7  C24  0.020
 78X  plan-7  O44  0.020
 78X  plan-7  N4   0.020
 78X  plan-7  C19  0.020
 78X  plan-7  H9   0.020

