# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 18:14:32 2020
#   Inital geometry file: a 210 line input string
#   Ligand name: Nalpha-{[(3-aminobenzyl)oxy]carbonyl}-N-(1-{[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl}cyclohexyl)-O-phosphono-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H]1CCCC[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4
#
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
 C78  C78  Nalpha-{[(3-aminobenzyl)oxy]carbonyl}-N-(1-{[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl}cyclohexyl)-O-phosphono-L-tyrosinamide  ligand  86  46  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C78
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
 C78  N1    N  NH2    0  -0.861  -4.3543   0.6664  -6.9519
 C78  C2    C  C      0   0.321  -4.7529   0.7703  -5.6373
 C78  C3    C  C1     0  -0.332  -6.1037   0.6542  -5.2842
 C78  C4    C  C1     0  -0.238  -6.5024   0.8224  -3.9689
 C78  C5    C  C1     0  -0.332  -5.5771   1.1067  -2.9727
 C78  C7    C  C      0   0.086  -4.2320   1.2221  -3.3087
 C78  C6    C  C1     0  -0.363  -3.8278   1.0530  -4.6265
 C78  C8    C  CH2    0  -0.243  -3.2082   1.4982  -2.2496
 C78  O9    O  O2     0  -0.482  -2.7038   0.2310  -1.8128
 C78  C10   C  C      0   0.778  -1.7376   0.2584  -0.8855
 C78  O11   O  O      0  -0.503  -1.3136   1.2792  -0.3869
 C78  N12   N  NH1    0  -0.659  -1.3012  -0.9871  -0.6221
 C78  C13   C  CH1    0  -0.199  -0.3376  -1.2993   0.3928
 C78  C14   C  CH2    0  -0.558   1.0231  -0.5917   0.2058
 C78  C15   C  CR6    0   0.131   1.5736  -0.8043  -1.1760
 C78  C16   C  CR16   0  -0.308   1.4321   0.1537  -2.1762
 C78  C17   C  CR16   0  -0.336   1.8938  -0.0738  -3.4647
 C78  C18   C  CR16   0  -0.304   2.2042  -2.0011  -1.5088
 C78  C19   C  CR16   0  -0.344   2.6701  -2.2391  -2.7928
 C78  C20   C  CR6    0   0.381   2.5014  -1.2858  -3.7997
 C78  C21   C  C      0   0.566  -0.9247  -1.0893   1.7963
 C78  O22   O  O      0  -0.449  -2.0261  -0.6125   1.9851
 C78  O23   O  O2     0  -0.671   2.8834  -1.5520  -5.0548
 C78  P24   P  P      0   1.205   4.4030  -0.8998  -5.6326
 C78  O25   O  OP    -1  -0.881   4.4151  -1.4878  -7.0321
 C78  O26   O  O      0  -0.879   5.4234  -1.4680  -4.6617
 C78  O27   O  OP    -1  -0.875   4.2140   0.6064  -5.5550
 C78  N28   N  NH1    0  -0.690  -0.1144  -1.4895   2.8020
 C78  C29   C  CT     0  -0.025  -0.5308  -1.5618   4.1968
 C78  C30   C  CH2    0  -0.451   0.6960  -1.9932   5.0279
 C78  C31   C  CH2    0  -0.453   1.1372  -3.4245   4.7310
 C78  C32   C  CH2    0  -0.427  -0.0113  -4.4125   4.8915
 C78  C33   C  CH2    0  -0.441  -1.2158  -3.9951   4.0555
 C78  C34   C  CH2    0  -0.418  -1.6605  -2.5795   4.4028
 C78  C35   C  C      0   0.608  -0.9385  -0.1676   4.7034
 C78  O36   O  O      0  -0.488  -1.8215  -0.0231   5.5344
 C78  N37   N  NH1    0  -0.635  -0.1803   0.8420   4.2520
 C78  C38   C  CH1    0  -0.084  -0.2876   2.2097   4.7238
 C78  C39   C  CH2    0  -0.419  -1.2329   3.0493   3.8663
 C78  C40   C  CH2    0  -0.462  -0.6817   3.3055   2.4698
 C78  C41   C  CH2    0  -0.427   0.7054   3.9331   2.5356
 C78  C42   C  CH2    0  -0.473   1.6684   3.0854   3.3607
 C78  C43   C  CH1    0  -0.384   1.1157   2.8369   4.7650
 C78  C44   C  C      0   0.545   1.9856   2.0162   5.7081
 C78  N45   N  NH2    0  -0.808   3.0628   1.4171   5.1825
 C78  O46   O  O      0  -0.497   1.6834   1.9064   6.8887
 C78  HN11  H  HNH2   0   0.379  -3.3859   0.4335  -7.1009
 C78  HN12  H  HNH2   0   0.379  -4.9637   0.1389  -7.5560
 C78  HC31  H  H      0   0.256  -6.8403   0.4395  -6.0498
 C78  HC41  H  H      0   0.252  -7.5525   0.7319  -3.7206
 C78  HC51  H  H      0   0.245  -5.8984   1.2405  -1.9471
 C78  HC61  H  H      0   0.252  -2.7771   1.1493  -4.8807
 C78  HC81  H  HCH2   0   0.246  -3.6545   2.0350  -1.4103
 C78  HC82  H  HCH2   0   0.243  -2.3931   2.1076  -2.6461
 C78  H121  H  HNH1   0   0.404  -1.7477  -1.7586  -1.0888
 C78  H131  H  HCH1   0   0.299  -0.1539  -2.3729   0.2911
 C78  H141  H  HCH2   0   0.269   0.9213   0.4709   0.4230
 C78  H142  H  HCH2   0   0.252   1.7258  -0.9978   0.9367
 C78  H161  H  HCR6   0   0.235   0.9502   1.0968  -1.9457
 C78  H171  H  HCR6   0   0.239   1.7733   0.6849  -4.2264
 C78  H181  H  HCR6   0   0.236   2.3395  -2.7631  -0.7480
 C78  H191  H  HCR6   0   0.238   3.1572  -3.1772  -3.0289
 C78  H281  H  HNH1   0   0.403   0.7395  -1.9645   2.5542
 C78  H301  H  HCH2   0   0.249   1.5216  -1.2949   4.8639
 C78  H302  H  HCH2   0   0.252   0.4275  -1.9132   6.0846
 C78  H311  H  HCH2   0   0.219   1.5463  -3.5004   3.7175
 C78  H312  H  HCH2   0   0.248   1.9618  -3.6824   5.3987
 C78  H321  H  HCH2   0   0.234   0.3165  -5.4176   4.6172
 C78  H322  H  HCH2   0   0.215  -0.3051  -4.4549   5.9456
 C78  H331  H  HCH2   0   0.214  -0.9730  -4.0707   2.9904
 C78  H332  H  HCH2   0   0.236  -2.0475  -4.6824   4.2248
 C78  H341  H  HCH2   0   0.233  -1.9608  -2.5508   5.4521
 C78  H342  H  HCH2   0   0.248  -2.5377  -2.2930   3.8231
 C78  H371  H  HNH1   0   0.377   0.4845   0.6376   3.5237
 C78  H381  H  HCH1   0   0.266  -0.6750   2.1690   5.7414
 C78  H391  H  HCH2   0   0.223  -1.3954   4.0041   4.3767
 C78  H392  H  HCH2   0   0.240  -2.2038   2.5520   3.8147
 C78  H401  H  HCH2   0   0.232  -1.3614   3.9637   1.9239
 C78  H402  H  HCH2   0   0.242  -0.6485   2.3741   1.8973
 C78  H411  H  HCH2   0   0.218   0.6322   4.9295   2.9839
 C78  H412  H  HCH2   0   0.239   1.1102   4.0733   1.5312
 C78  H421  H  HCH2   0   0.261   2.6372   3.5868   3.4281
 C78  H422  H  HCH2   0   0.208   1.8552   2.1446   2.8279
 C78  H431  H  HCH1   0   0.280   1.0004   3.8137   5.2477
 C78  H451  H  HNH2   0   0.402   3.6672   0.8633   5.7680
 C78  H452  H  HNH2   0   0.415   3.3369   1.5293   4.2227

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
 C78  N1   C2    single    1.378  0.020  1.378
 C78  N1   HN11  single    0.890  0.020  1.040
 C78  N1   HN12  single    0.890  0.020  1.040
 C78  C2   C3    aromatic  1.401  0.020  1.401
 C78  C2   C6    aromatic  1.399  0.020  1.399
 C78  C3   C4    aromatic  1.385  0.020  1.385
 C78  C3   HC31  single    0.930  0.020  1.080
 C78  C4   C5    aromatic  1.389  0.020  1.389
 C78  C4   HC41  single    0.930  0.020  1.080
 C78  C5   C7    aromatic  1.391  0.020  1.391
 C78  C5   HC51  single    0.930  0.020  1.080
 C78  C7   C6    aromatic  1.389  0.020  1.389
 C78  C7   C8    single    1.499  0.020  1.499
 C78  C6   HC61  single    0.930  0.020  1.080
 C78  C8   O9    single    1.432  0.020  1.432
 C78  C8   HC81  single    0.970  0.020  1.090
 C78  C8   HC82  single    0.970  0.020  1.090
 C78  O9   C10   single    1.339  0.020  1.339
 C78  C10  O11   double    1.213  0.020  1.213
 C78  C10  N12   single    1.346  0.020  1.346
 C78  N12  C13   single    1.434  0.020  1.434
 C78  N12  H121  single    0.860  0.020  1.020
 C78  C13  C14   single    1.545  0.020  1.545
 C78  C13  C21   single    1.536  0.020  1.536
 C78  C13  H131  single    0.970  0.020  1.090
 C78  C14  C15   single    1.503  0.020  1.503
 C78  C14  H141  single    0.970  0.020  1.090
 C78  C14  H142  single    0.970  0.020  1.090
 C78  C15  C16   aromatic  1.392  0.020  1.392
 C78  C15  C18   aromatic  1.393  0.020  1.393
 C78  C16  C17   aromatic  1.387  0.020  1.387
 C78  C16  H161  single    0.930  0.020  1.080
 C78  C17  C20   aromatic  1.397  0.020  1.397
 C78  C17  H171  single    0.930  0.020  1.080
 C78  C18  C19   aromatic  1.387  0.020  1.387
 C78  C18  H181  single    0.930  0.020  1.080
 C78  C19  C20   aromatic  1.397  0.020  1.397
 C78  C19  H191  single    0.930  0.020  1.080
 C78  C20  O23   single    1.339  0.020  1.339
 C78  C21  O22   double    1.215  0.020  1.215
 C78  C21  N28   single    1.352  0.020  1.352
 C78  O23  P24   single    1.752  0.020  1.752
 C78  P24  O25   deloc     1.518  0.020  1.518
 C78  P24  O26   deloc     1.519  0.020  1.519
 C78  P24  O27   deloc     1.520  0.020  1.520
 C78  N28  C29   single    1.457  0.020  1.457
 C78  N28  H281  single    0.860  0.020  1.020
 C78  C29  C30   single    1.543  0.020  1.543
 C78  C29  C34   single    1.534  0.020  1.534
 C78  C29  C35   single    1.538  0.020  1.538
 C78  C30  C31   single    1.527  0.020  1.527
 C78  C30  H301  single    0.970  0.020  1.090
 C78  C30  H302  single    0.970  0.020  1.090
 C78  C31  C32   single    1.523  0.020  1.523
 C78  C31  H311  single    0.970  0.020  1.090
 C78  C31  H312  single    0.970  0.020  1.090
 C78  C32  C33   single    1.524  0.020  1.524
 C78  C32  H321  single    0.970  0.020  1.090
 C78  C32  H322  single    0.970  0.020  1.090
 C78  C33  C34   single    1.524  0.020  1.524
 C78  C33  H331  single    0.970  0.020  1.090
 C78  C33  H332  single    0.970  0.020  1.090
 C78  C34  H341  single    0.970  0.020  1.090
 C78  C34  H342  single    0.970  0.020  1.090
 C78  C35  O36   double    1.221  0.020  1.221
 C78  C35  N37   single    1.341  0.020  1.341
 C78  N37  C38   single    1.451  0.020  1.451
 C78  N37  H371  single    0.860  0.020  1.020
 C78  C38  C39   single    1.528  0.020  1.528
 C78  C38  C43   single    1.538  0.020  1.538
 C78  C38  H381  single    0.970  0.020  1.090
 C78  C39  C40   single    1.523  0.020  1.523
 C78  C39  H391  single    0.970  0.020  1.090
 C78  C39  H392  single    0.970  0.020  1.090
 C78  C40  C41   single    1.524  0.020  1.524
 C78  C40  H401  single    0.970  0.020  1.090
 C78  C40  H402  single    0.970  0.020  1.090
 C78  C41  C42   single    1.525  0.020  1.525
 C78  C41  H411  single    0.970  0.020  1.090
 C78  C41  H412  single    0.970  0.020  1.090
 C78  C42  C43   single    1.529  0.020  1.529
 C78  C42  H421  single    0.970  0.020  1.090
 C78  C42  H422  single    0.970  0.020  1.090
 C78  C43  C44   single    1.523  0.020  1.523
 C78  C43  H431  single    0.970  0.020  1.090
 C78  C44  N45   single    1.340  0.020  1.340
 C78  C44  O46   double    1.224  0.020  1.224
 C78  N45  H451  single    0.860  0.020  1.020
 C78  N45  H452  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 C78  HN12  N1   HN11  111.83  3.000
 C78  HN12  N1   C2    115.90  3.000
 C78  HN11  N1   C2    115.91  3.000
 C78  C6    C2   C3    118.18  3.000
 C78  C6    C2   N1    120.89  3.000
 C78  C3    C2   N1    120.88  3.000
 C78  HC31  C3   C4    119.95  3.000
 C78  HC31  C3   C2    119.58  3.000
 C78  C4    C3   C2    120.46  3.000
 C78  HC41  C4   C5    119.91  3.000
 C78  HC41  C4   C3    119.14  3.000
 C78  C5    C4   C3    120.95  3.000
 C78  HC51  C5   C7    120.34  3.000
 C78  HC51  C5   C4    120.46  3.000
 C78  C7    C5   C4    119.20  3.000
 C78  C8    C7   C6    119.61  3.000
 C78  C8    C7   C5    120.34  3.000
 C78  C6    C7   C5    120.03  3.000
 C78  HC61  C6   C7    119.55  3.000
 C78  HC61  C6   C2    119.27  3.000
 C78  C7    C6   C2    121.18  3.000
 C78  HC82  C8   HC81  108.05  3.000
 C78  HC82  C8   O9    109.97  3.000
 C78  HC81  C8   O9    110.16  3.000
 C78  HC82  C8   C7    110.86  3.000
 C78  HC81  C8   C7    110.77  3.000
 C78  O9    C8   C7    107.04  3.000
 C78  C10   O9   C8    116.56  3.000
 C78  N12   C10  O11   125.82  3.000
 C78  N12   C10  O9    110.52  3.000
 C78  O11   C10  O9    123.65  3.000
 C78  H121  N12  C13   117.36  3.000
 C78  H121  N12  C10   118.36  3.000
 C78  C13   N12  C10   123.91  3.000
 C78  H131  C13  C21   106.46  3.000
 C78  H131  C13  C14   106.87  3.000
 C78  C21   C13  C14   112.62  3.000
 C78  H131  C13  N12   105.12  3.000
 C78  C21   C13  N12   111.11  3.000
 C78  C14   C13  N12   113.98  3.000
 C78  H142  C14  H141  106.82  3.000
 C78  H142  C14  C15   109.09  3.000
 C78  H141  C14  C15   110.83  3.000
 C78  H142  C14  C13   108.38  3.000
 C78  H141  C14  C13   109.89  3.000
 C78  C15   C14  C13   111.66  3.000
 C78  C18   C15  C16   117.74  3.000
 C78  C18   C15  C14   120.47  3.000
 C78  C16   C15  C14   121.75  3.000
 C78  H161  C16  C17   119.22  3.000
 C78  H161  C16  C15   119.41  3.000
 C78  C17   C16  C15   121.37  3.000
 C78  H171  C17  C20   119.22  3.000
 C78  H171  C17  C16   120.12  3.000
 C78  C20   C17  C16   120.65  3.000
 C78  H181  C18  C19   119.13  3.000
 C78  H181  C18  C15   119.48  3.000
 C78  C19   C18  C15   121.39  3.000
 C78  H191  C19  C20   119.23  3.000
 C78  H191  C19  C18   120.11  3.000
 C78  C20   C19  C18   120.65  3.000
 C78  O23   C20  C19   120.37  3.000
 C78  O23   C20  C17   121.44  3.000
 C78  C19   C20  C17   118.16  3.000
 C78  N28   C21  O22   122.95  3.000
 C78  N28   C21  C13   114.22  3.000
 C78  O22   C21  C13   122.84  3.000
 C78  P24   O23  C20   118.86  3.000
 C78  O27   P24  O26   114.94  3.000
 C78  O27   P24  O25   115.59  3.000
 C78  O26   P24  O25   116.05  3.000
 C78  O27   P24  O23   104.14  3.000
 C78  O26   P24  O23   103.46  3.000
 C78  O25   P24  O23    99.60  3.000
 C78  H281  N28  C29   117.00  3.000
 C78  H281  N28  C21   117.66  3.000
 C78  C29   N28  C21   123.73  3.000
 C78  C35   C29  C34   111.21  3.000
 C78  C35   C29  C30   106.66  3.000
 C78  C34   C29  C30   109.12  3.000
 C78  C35   C29  N28   110.23  3.000
 C78  C34   C29  N28   111.82  3.000
 C78  C30   C29  N28   107.58  3.000
 C78  H302  C30  H301  106.48  3.000
 C78  H302  C30  C31   109.12  3.000
 C78  H301  C30  C31   110.56  3.000
 C78  H302  C30  C29   107.75  3.000
 C78  H301  C30  C29   109.93  3.000
 C78  C31   C30  C29   112.77  3.000
 C78  H312  C31  H311  105.50  3.000
 C78  H312  C31  C32   110.60  3.000
 C78  H311  C31  C32   109.51  3.000
 C78  H312  C31  C30   108.71  3.000
 C78  H311  C31  C30   110.65  3.000
 C78  C32   C31  C30   111.69  3.000
 C78  H322  C32  H321  106.65  3.000
 C78  H322  C32  C33   109.05  3.000
 C78  H321  C32  C33   110.57  3.000
 C78  H322  C32  C31   109.19  3.000
 C78  H321  C32  C31   110.13  3.000
 C78  C33   C32  C31   111.12  3.000
 C78  H332  C33  H331  106.03  3.000
 C78  H332  C33  C34   109.09  3.000
 C78  H331  C33  C34   110.52  3.000
 C78  H332  C33  C32   110.15  3.000
 C78  H331  C33  C32   109.83  3.000
 C78  C34   C33  C32   111.10  3.000
 C78  H342  C34  H341  106.43  3.000
 C78  H342  C34  C33   110.97  3.000
 C78  H341  C34  C33   108.88  3.000
 C78  H342  C34  C29   110.29  3.000
 C78  H341  C34  C29   108.31  3.000
 C78  C33   C34  C29   111.76  3.000
 C78  N37   C35  O36   123.29  3.000
 C78  N37   C35  C29   114.94  3.000
 C78  O36   C35  C29   121.53  3.000
 C78  H371  N37  C38   118.38  3.000
 C78  H371  N37  C35   117.64  3.000
 C78  C38   N37  C35   123.95  3.000
 C78  H381  C38  C43   108.34  3.000
 C78  H381  C38  C39   108.95  3.000
 C78  C43   C38  C39   110.83  3.000
 C78  H381  C38  N37   107.14  3.000
 C78  C43   C38  N37   109.01  3.000
 C78  C39   C38  N37   112.41  3.000
 C78  H392  C39  H391  106.69  3.000
 C78  H392  C39  C40   110.79  3.000
 C78  H391  C39  C40   109.54  3.000
 C78  H392  C39  C38   109.05  3.000
 C78  H391  C39  C38   108.03  3.000
 C78  C40   C39  C38   112.53  3.000
 C78  H402  C40  H401  105.69  3.000
 C78  H402  C40  C41   110.22  3.000
 C78  H401  C40  C41   109.86  3.000
 C78  H402  C40  C39   110.35  3.000
 C78  H401  C40  C39   109.54  3.000
 C78  C41   C40  C39   111.04  3.000
 C78  H412  C41  H411  106.53  3.000
 C78  H412  C41  C42   109.56  3.000
 C78  H411  C41  C42   109.05  3.000
 C78  H412  C41  C40   110.52  3.000
 C78  H411  C41  C40   109.36  3.000
 C78  C42   C41  C40   111.66  3.000
 C78  H422  C42  H421  105.81  3.000
 C78  H422  C42  C43   111.59  3.000
 C78  H421  C42  C43   109.77  3.000
 C78  H422  C42  C41   108.74  3.000
 C78  H421  C42  C41   109.76  3.000
 C78  C43   C42  C41   111.03  3.000
 C78  H431  C43  C44   105.53  3.000
 C78  H431  C43  C42   107.32  3.000
 C78  C44   C43  C42   116.73  3.000
 C78  H431  C43  C38   106.22  3.000
 C78  C44   C43  C38   108.55  3.000
 C78  C42   C43  C38   111.81  3.000
 C78  O46   C44  N45   122.47  3.000
 C78  O46   C44  C43   120.32  3.000
 C78  N45   C44  C43   117.21  3.000
 C78  H452  N45  H451  116.95  3.000
 C78  H452  N45  C44   122.96  3.000
 C78  H451  N45  C44   120.01  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
 C78  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 C78  CONST_02  C5    C7   C6   C2      0.00   0.0  0
 C78  CONST_03  C7    C6   C2   C3      0.00   0.0  0
 C78  CONST_04  C7    C5   C4   C3      0.00   0.0  0
 C78  CONST_05  C6    C2   C3   C4      0.00   0.0  0
 C78  CONST_06  C6    C7   C5   C4      0.00   0.0  0
 C78  CONST_07  C20   C17  C16  C15     0.00   0.0  0
 C78  CONST_08  C20   C19  C18  C15     0.00   0.0  0
 C78  CONST_09  C19   C18  C15  C16     0.00   0.0  0
 C78  CONST_10  C19   C20  C17  C16     0.00   0.0  0
 C78  CONST_11  C18   C15  C16  C17     0.00   0.0  0
 C78  CONST_12  C18   C19  C20  C17     0.00   0.0  0
 C78  CONST_13  C4    C3   C2   N1    180.00   0.0  0
 C78  CONST_14  C7    C6   C2   N1    180.00   0.0  0
 C78  CONST_15  C8    C7   C6   C2    180.00   0.0  0
 C78  CONST_16  C8    C7   C5   C4    180.00   0.0  0
 C78  CONST_17  C17   C16  C15  C14   180.00   0.0  0
 C78  CONST_18  C19   C18  C15  C14   180.00   0.0  0
 C78  CONST_19  O23   C20  C17  C16   180.00   0.0  0
 C78  CONST_20  O23   C20  C19  C18   180.00   0.0  0
 C78  CONST_21  HC41  C4   C3   C2    180.00   0.0  0
 C78  CONST_22  HC61  C6   C2   C3    180.00   0.0  0
 C78  CONST_23  HC51  C5   C4   C3    180.00   0.0  0
 C78  CONST_24  HC31  C3   C4   C5    180.00   0.0  0
 C78  CONST_25  H171  C17  C16  C15   180.00   0.0  0
 C78  CONST_26  H191  C19  C18  C15   180.00   0.0  0
 C78  CONST_27  H181  C18  C15  C16   180.00   0.0  0
 C78  CONST_28  H161  C16  C15  C18   180.00   0.0  0
 C78  CONST_29  C38   N37  C35  C29   180.00   0.0  0
 C78  CONST_32  C29   N28  C21  C13   180.00   0.0  0
 C78  CONST_33  C29   N28  C21  O22     0.00   0.0  0
 C78  CONST_34  C38   N37  C35  O36     0.00   0.0  0
 C78  CONST_35  H371  N37  C35  C29     0.00   0.0  0
 C78  CONST_36  H451  N45  C44  C43   180.00   0.0  0
 C78  CONST_37  H452  N45  C44  C43     0.00   0.0  0
 C78  CONST_38  H281  N28  C21  C13     0.00   0.0  0
 C78  Var_01    C32   C31  C30  C29   -53.94  30.0  1
 C78  Var_02    C32   C33  C34  C29    57.94  30.0  1
 C78  Var_03    C33   C32  C31  C30    53.83  30.0  1
 C78  Var_04    C34   C33  C32  C31   -55.88  30.0  1
 C78  Var_05    C41   C40  C39  C38   -54.66  30.0  1
 C78  Var_06    C42   C41  C40  C39    55.33  30.0  1
 C78  Var_07    C43   C42  C41  C40   -55.72  30.0  1
 C78  Var_08    O9    C8   C7   C5     93.15  30.0  2
 C78  Var_09    C16   C15  C14  C13    98.61  30.0  2
 C78  Var_10    O25   P24  O23  C20   178.35  30.0  3
 C78  Var_11    O11   C10  O9   C8      2.23  30.0  3
 C78  Var_12    C13   N12  C10  O9   -175.42  30.0  2

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
 C78  chir_01  C13  N12  C14  C21  negativ
 C78  chir_02  C29  C30  C34  C35  negativ
 C78  chir_03  C38  N37  C43  C39  negativ
 C78  chir_04  C43  C38  C42  C44  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 C78  plan-1  N1    0.020
 C78  plan-1  C2    0.020
 C78  plan-1  C3    0.020
 C78  plan-1  C4    0.020
 C78  plan-1  C5    0.020
 C78  plan-1  C7    0.020
 C78  plan-1  C6    0.020
 C78  plan-1  C8    0.020
 C78  plan-1  HC31  0.020
 C78  plan-1  HC41  0.020
 C78  plan-1  HC51  0.020
 C78  plan-1  HC61  0.020
 C78  plan-2  O9    0.020
 C78  plan-2  C10   0.020
 C78  plan-2  O11   0.020
 C78  plan-2  N12   0.020
 C78  plan-3  C14   0.020
 C78  plan-3  C15   0.020
 C78  plan-3  C16   0.020
 C78  plan-3  C17   0.020
 C78  plan-3  C18   0.020
 C78  plan-3  C19   0.020
 C78  plan-3  C20   0.020
 C78  plan-3  O23   0.020
 C78  plan-3  H161  0.020
 C78  plan-3  H171  0.020
 C78  plan-3  H181  0.020
 C78  plan-3  H191  0.020
 C78  plan-4  C13   0.020
 C78  plan-4  C21   0.020
 C78  plan-4  O22   0.020
 C78  plan-4  N28   0.020
 C78  plan-4  C29   0.020
 C78  plan-4  H281  0.020
 C78  plan-5  C29   0.020
 C78  plan-5  C35   0.020
 C78  plan-5  O36   0.020
 C78  plan-5  N37   0.020
 C78  plan-5  C38   0.020
 C78  plan-5  H371  0.020
 C78  plan-6  C43   0.020
 C78  plan-6  C44   0.020
 C78  plan-6  N45   0.020
 C78  plan-6  O46   0.020
 C78  plan-6  H451  0.020
 C78  plan-6  H452  0.020
 C78  plan-7  N1    0.020
 C78  plan-7  C2    0.020
 C78  plan-7  HN11  0.020
 C78  plan-7  HN12  0.020

