# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 01:13:56 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)CCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1
#
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
 9FD  9FD  'methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate'  ligand  73  43  .  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_9FD
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
 9FD  C13  C   C1    0  -0.228    4.7651  -0.1919   0.6197
 9FD  C18  C   CH1   0  -0.141    0.5339   2.2488   0.7510
 9FD  C15  C   C     0   0.578    2.5909   0.9166   0.8081
 9FD  C19  C   CR5   0   0.481   -0.3914   1.2637   0.0950
 9FD  C20  C   CH2   0  -0.466    0.2040   3.7168   0.4437
 9FD  C21  C   CR6   0  -0.029   -3.3999  -0.5899  -0.2636
 9FD  C22  C   CR16  0  -0.315   -3.5579  -1.9631  -0.4044
 9FD  C23  C   CR16  0  -0.321   -4.7909  -2.5900  -0.3212
 9FD  C24  C   CR6   0   0.386   -5.9214  -1.8178  -0.0641
 9FD  C34  C   CH1   0  -0.258   -3.6790   4.4034   0.7013
 9FD  C33  C   CH2   0  -0.445   -2.3055   4.1052   0.0696
 9FD  C2   C   CR16  0  -0.265    8.0923  -1.6836  -0.3527
 9FD  C3   C   CR16  0  -0.223    8.8936  -0.5584  -0.4315
 9FD  C4   C   CR6   0  -0.015    8.3244   0.6832  -0.1934
 9FD  C5   C   CR16  0  -0.275    6.9866   0.8122   0.1344
 9FD  C6   C   CR6   0   0.131    6.1708  -0.3143   0.2310
 9FD  C7   C   CR6   0   0.310    6.7533  -1.5591  -0.0220
 9FD  N8   N   NR5   0  -0.409    5.9664  -2.7330   0.0400
 9FD  C9   C   CR15  0   0.152    6.1602  -3.8527   0.7454
 9FD  N10  N   N     0  -0.325    5.1989  -4.6855   0.4536
 9FD  N11  N   N     0  -0.117    4.4253  -4.0578  -0.4361
 9FD  N12  N   N     0  -0.077    4.8691  -2.8959  -0.6971
 9FD  C14  C   C1    0  -0.392    3.9996   0.8645   0.3476
 9FD  O16  O   O     0  -0.479    2.0857   0.0606   1.5199
 9FD  N17  N   NH1   0  -0.690    1.9039   1.9868   0.3629
 9FD  C25  C   CR16  0  -0.398   -5.7888  -0.4358   0.0831
 9FD  C26  C   CR6   0   0.324   -4.5509   0.1820  -0.0243
 9FD  N27  N   NR15  0  -0.600   -0.0903   0.6162  -1.0469
 9FD  C28  C   CR15  0  -0.107   -1.1450  -0.1844  -1.3741
 9FD  C29  C   CR5   0   0.120   -2.0718   0.0185  -0.3895
 9FD  N30  N   N     0  -0.486   -1.5826   0.9231   0.5216
 9FD  N31  N   NH1   0  -0.774   -4.4068   1.5710   0.1088
 9FD  C32  C   CH2   0  -0.443   -1.1289   4.1852   1.0351
 9FD  C35  C   CH2   0  -0.559   -4.8316   3.9787  -0.2167
 9FD  C36  C   C     0   0.518   -5.2642   2.5258  -0.3364
 9FD  N37  N   NH1   0  -0.774   -7.2138  -2.3247   0.0718
 9FD  C38  C   C     0   0.749   -7.6237  -3.6183   0.0116
 9FD  O39  O   O2    0  -0.477   -8.9383  -3.6760   0.2196
 9FD  O40  O   O     0  -0.492   -6.9250  -4.5837  -0.1979
 9FD  C41  C   CH3   0  -0.417   -9.5389  -4.9682   0.1960
 9FD  O42  O   O     0  -0.483   -6.3397   2.2603  -0.8468
 9FD  C43  C   CH3   0  -0.687   -3.8716   3.9108   2.1388
 9FD  H48  H   H     0   0.277    4.3274  -1.0169   1.1712
 9FD  H51  H   HCH1  0   0.277    0.4379   2.1066   1.8314
 9FD  H52  H   HCH2  0   0.259    1.0151   4.3106   0.8719
 9FD  H53  H   HCH2  0   0.242    0.2320   3.8852  -0.6375
 9FD  H54  H   HCR6  0   0.253   -2.6794  -2.5715  -0.5790
 9FD  H55  H   HCR6  0   0.279   -4.8512  -3.6588  -0.4383
 9FD  H64  H   HCH1  0   0.249   -3.7609   5.4937   0.7521
 9FD  H62  H   HCH2  0   0.217   -2.3004   3.1300  -0.4185
 9FD  H63  H   HCH2  0   0.238   -2.1516   4.8214  -0.7431
 9FD  H44  H   HCR6  0   0.303    8.5128  -2.6577  -0.5633
 9FD  H45  H   HCR6  0   0.299    9.9405  -0.6521  -0.6829
 9FD  H46  H   HCR6  0   0.294    6.5794   1.7901   0.3513
 9FD  H47  H   HCR5  0   0.337    6.9719  -4.0056   1.4373
 9FD  H49  H   H     0   0.284    4.3755   1.6988  -0.2348
 9FD  H50  H   HNH1  0   0.415    2.3776   2.6766  -0.1992
 9FD  H56  H   HCR6  0   0.280   -6.6687   0.1560   0.2895
 9FD  H57  H   HNR5  0   0.419    0.7676   0.6975  -1.5704
 9FD  H58  H   HCR5  0   0.291   -1.1501  -0.8036  -2.2550
 9FD  H59  H   HNH1  0   0.439   -3.4995   1.8626   0.4429
 9FD  H61  H   HCH2  0   0.236   -1.3422   3.5948   1.9297
 9FD  H60  H   HCH2  0   0.237   -1.0218   5.2171   1.3789
 9FD  H65  H   HCH2  0   0.271   -5.7349   4.5182   0.0777
 9FD  H66  H   HCH2  0   0.276   -4.6187   4.3096  -1.2394
 9FD  H67  H   HNH1  0   0.418   -7.9331  -1.6414   0.2579
 9FD  H69  H   HCH3  0   0.239   -9.1223  -5.6183   0.9650
 9FD  H68  H   HCH3  0   0.253  -10.5939  -4.8070   0.3972
 9FD  H70  H   HCH3  0   0.239   -9.4279  -5.4447  -0.7777
 9FD  H73  H   HCH3  0   0.240   -3.2376   4.4636   2.8309
 9FD  H72  H   HCH3  0   0.238   -4.9048   4.0692   2.4538
 9FD  H71  H   HCH3  0   0.219   -3.6473   2.8532   2.2815
 9FD  CL1  CL  CL    0  -0.101    9.3065   2.0996  -0.2926

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
 9FD  N10  C9   aromatic  1.305  0.020  1.305
 9FD  N10  N11  aromatic  1.336  0.020  1.336
 9FD  C9   N8   aromatic  1.337  0.020  1.337
 9FD  N11  N12  aromatic  1.271  0.020  1.271
 9FD  N8   N12  aromatic  1.332  0.020  1.332
 9FD  N8   C7   single    1.415  0.020  1.415
 9FD  C7   C2   aromatic  1.385  0.020  1.385
 9FD  C7   C6   aromatic  1.397  0.020  1.397
 9FD  C2   C3   aromatic  1.384  0.020  1.384
 9FD  C20  C32  single    1.532  0.020  1.532
 9FD  C20  C18  single    1.536  0.020  1.536
 9FD  C32  C33  single    1.524  0.020  1.524
 9FD  N27  C28  aromatic  1.364  0.020  1.364
 9FD  N27  C19  aromatic  1.347  0.020  1.347
 9FD  C3   C4   aromatic  1.386  0.020  1.386
 9FD  C6   C13  single    1.464  0.020  1.464
 9FD  C6   C5   aromatic  1.394  0.020  1.394
 9FD  C28  C29  aromatic  1.367  0.020  1.367
 9FD  C13  C14  double    1.333  0.020  1.333
 9FD  N17  C18  single    1.448  0.020  1.448
 9FD  N17  C15  single    1.347  0.020  1.347
 9FD  C18  C19  single    1.502  0.020  1.502
 9FD  C19  N30  aromatic  1.310  0.020  1.310
 9FD  C4   C5   aromatic  1.383  0.020  1.383
 9FD  C4   CL1  single    1.726  0.020  1.726
 9FD  C43  C34  single    1.532  0.020  1.532
 9FD  C34  C33  single    1.541  0.020  1.541
 9FD  C34  C35  single    1.534  0.020  1.534
 9FD  O42  C36  double    1.220  0.020  1.220
 9FD  C14  C15  single    1.483  0.020  1.483
 9FD  C29  N30  aromatic  1.374  0.020  1.374
 9FD  C29  C21  aromatic  1.466  0.020  1.466
 9FD  C15  O16  double    1.223  0.020  1.223
 9FD  C36  C35  single    1.521  0.020  1.521
 9FD  C36  N31  single    1.358  0.020  1.358
 9FD  C21  C22  single    1.389  0.020  1.389
 9FD  C21  C26  aromatic  1.406  0.020  1.406
 9FD  C22  C23  aromatic  1.386  0.020  1.386
 9FD  N31  C26  single    1.403  0.020  1.403
 9FD  C26  C25  single    1.388  0.020  1.388
 9FD  C23  C24  aromatic  1.393  0.020  1.393
 9FD  C25  C24  aromatic  1.396  0.020  1.396
 9FD  C24  N37  single    1.395  0.020  1.395
 9FD  O40  C38  double    1.210  0.020  1.210
 9FD  N37  C38  single    1.358  0.020  1.358
 9FD  C38  O39  single    1.332  0.020  1.332
 9FD  O39  C41  single    1.425  0.020  1.425
 9FD  C13  H48  single    0.930  0.020  1.080
 9FD  C18  H51  single    0.970  0.020  1.090
 9FD  C20  H52  single    0.970  0.020  1.090
 9FD  C20  H53  single    0.970  0.020  1.090
 9FD  C22  H54  single    0.930  0.020  1.080
 9FD  C23  H55  single    0.930  0.020  1.080
 9FD  C34  H64  single    0.970  0.020  1.090
 9FD  C33  H62  single    0.970  0.020  1.090
 9FD  C33  H63  single    0.970  0.020  1.090
 9FD  C2   H44  single    0.930  0.020  1.080
 9FD  C3   H45  single    0.930  0.020  1.080
 9FD  C5   H46  single    0.930  0.020  1.080
 9FD  C9   H47  single    0.930  0.020  1.080
 9FD  C14  H49  single    0.930  0.020  1.080
 9FD  N17  H50  single    0.860  0.020  1.020
 9FD  C25  H56  single    0.930  0.020  1.080
 9FD  N27  H57  single    0.860  0.020  1.020
 9FD  C28  H58  single    0.930  0.020  1.080
 9FD  N31  H59  single    0.860  0.020  1.020
 9FD  C32  H61  single    0.970  0.020  1.090
 9FD  C32  H60  single    0.970  0.020  1.090
 9FD  C35  H65  single    0.970  0.020  1.090
 9FD  C35  H66  single    0.970  0.020  1.090
 9FD  N37  H67  single    0.860  0.020  1.020
 9FD  C41  H69  single    0.970  0.020  1.090
 9FD  C41  H68  single    0.970  0.020  1.090
 9FD  C41  H70  single    0.970  0.020  1.090
 9FD  C43  H73  single    0.970  0.020  1.090
 9FD  C43  H72  single    0.970  0.020  1.090
 9FD  C43  H71  single    0.970  0.020  1.090

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
 9FD  H48  C13  C14  118.36  3.000
 9FD  H48  C13  C6   117.33  3.000
 9FD  C14  C13  C6   124.32  3.000
 9FD  H51  C18  N17  108.92  3.000
 9FD  H51  C18  C20  107.64  3.000
 9FD  N17  C18  C20  108.82  3.000
 9FD  H51  C18  C19  106.97  3.000
 9FD  N17  C18  C19  110.31  3.000
 9FD  C20  C18  C19  114.03  3.000
 9FD  N17  C15  O16  122.54  3.000
 9FD  O16  C15  C14  123.27  3.000
 9FD  N17  C15  C14  114.19  3.000
 9FD  N30  C19  N27  110.75  3.000
 9FD  N30  C19  C18  126.03  3.000
 9FD  N27  C19  C18  123.22  3.000
 9FD  H53  C20  H52  106.53  3.000
 9FD  H53  C20  C32  110.89  3.000
 9FD  H52  C20  C32  109.18  3.000
 9FD  H53  C20  C18  109.83  3.000
 9FD  H52  C20  C18  106.36  3.000
 9FD  C32  C20  C18  113.71  3.000
 9FD  C29  C21  C26  121.88  3.000
 9FD  C26  C21  C22  117.82  3.000
 9FD  C29  C21  C22  120.29  3.000
 9FD  H54  C22  C23  118.51  3.000
 9FD  H54  C22  C21  118.65  3.000
 9FD  C23  C22  C21  122.83  3.000
 9FD  H55  C23  C24  121.66  3.000
 9FD  H55  C23  C22  119.49  3.000
 9FD  C24  C23  C22  118.84  3.000
 9FD  N37  C24  C25  115.95  3.000
 9FD  N37  C24  C23  124.64  3.000
 9FD  C25  C24  C23  119.41  3.000
 9FD  H64  C34  C43  105.51  3.000
 9FD  H64  C34  C35  104.32  3.000
 9FD  C43  C34  C35  112.22  3.000
 9FD  H64  C34  C33  106.18  3.000
 9FD  C35  C34  C33  111.77  3.000
 9FD  C43  C34  C33  115.76  3.000
 9FD  H63  C33  H62  104.61  3.000
 9FD  H63  C33  C32  109.12  3.000
 9FD  H62  C33  C32  109.07  3.000
 9FD  H63  C33  C34  107.65  3.000
 9FD  H62  C33  C34  111.15  3.000
 9FD  C32  C33  C34  114.72  3.000
 9FD  H44  C2   C7   120.22  3.000
 9FD  H44  C2   C3   119.74  3.000
 9FD  C7   C2   C3   120.04  3.000
 9FD  H45  C3   C4   121.02  3.000
 9FD  H45  C3   C2   120.25  3.000
 9FD  C4   C3   C2   118.73  3.000
 9FD  C5   C4   C3   121.42  3.000
 9FD  C5   C4   CL1  119.16  3.000
 9FD  C3   C4   CL1  119.42  3.000
 9FD  H46  C5   C6   119.77  3.000
 9FD  H46  C5   C4   119.74  3.000
 9FD  C6   C5   C4   120.46  3.000
 9FD  C7   C6   C5   117.60  3.000
 9FD  C5   C6   C13  120.85  3.000
 9FD  C7   C6   C13  121.53  3.000
 9FD  N8   C7   C6   119.96  3.000
 9FD  C6   C7   C2   121.76  3.000
 9FD  N8   C7   C2   118.28  3.000
 9FD  N12  N8   C9   107.99  3.000
 9FD  N12  N8   C7   122.38  3.000
 9FD  C9   N8   C7   129.58  3.000
 9FD  H47  C9   N10  127.44  3.000
 9FD  H47  C9   N8   124.52  3.000
 9FD  N10  C9   N8   108.03  3.000
 9FD  N11  N10  C9   106.00  3.000
 9FD  N12  N11  N10  111.36  3.000
 9FD  N11  N12  N8   106.61  3.000
 9FD  H49  C14  C15  117.96  3.000
 9FD  H49  C14  C13  121.35  3.000
 9FD  C15  C14  C13  120.67  3.000
 9FD  H50  N17  C15  119.22  3.000
 9FD  H50  N17  C18  118.05  3.000
 9FD  C15  N17  C18  122.53  3.000
 9FD  H56  C25  C26  119.83  3.000
 9FD  H56  C25  C24  119.01  3.000
 9FD  C26  C25  C24  121.15  3.000
 9FD  N31  C26  C25  121.68  3.000
 9FD  C25  C26  C21  119.93  3.000
 9FD  N31  C26  C21  118.40  3.000
 9FD  H57  N27  C28  125.50  3.000
 9FD  H57  N27  C19  126.27  3.000
 9FD  C28  N27  C19  108.23  3.000
 9FD  H58  C28  C29  132.16  3.000
 9FD  H58  C28  N27  122.52  3.000
 9FD  C29  C28  N27  105.33  3.000
 9FD  N30  C29  C28  109.50  3.000
 9FD  N30  C29  C21  122.60  3.000
 9FD  C28  C29  C21  127.90  3.000
 9FD  C29  N30  C19  106.20  3.000
 9FD  H59  N31  C36  118.21  3.000
 9FD  H59  N31  C26  114.17  3.000
 9FD  C36  N31  C26  126.88  3.000
 9FD  H60  C32  H61  105.76  3.000
 9FD  H60  C32  C33  108.93  3.000
 9FD  H61  C32  C33  109.85  3.000
 9FD  H60  C32  C20  108.96  3.000
 9FD  H61  C32  C20  108.71  3.000
 9FD  C33  C32  C20  114.28  3.000
 9FD  H66  C35  H65  105.25  3.000
 9FD  H66  C35  C36  105.68  3.000
 9FD  H65  C35  C36  104.94  3.000
 9FD  H66  C35  C34  109.21  3.000
 9FD  H65  C35  C34  108.86  3.000
 9FD  C36  C35  C34  121.70  3.000
 9FD  O42  C36  C35  119.46  3.000
 9FD  C35  C36  N31  117.79  3.000
 9FD  O42  C36  N31  122.73  3.000
 9FD  H67  N37  C38  115.96  3.000
 9FD  H67  N37  C24  115.60  3.000
 9FD  C38  N37  C24  128.42  3.000
 9FD  O40  C38  O39  124.22  3.000
 9FD  O39  C38  N37  109.40  3.000
 9FD  O40  C38  N37  126.39  3.000
 9FD  C41  O39  C38  116.90  3.000
 9FD  H70  C41  H68  109.23  3.000
 9FD  H70  C41  H69  109.31  3.000
 9FD  H68  C41  H69  109.22  3.000
 9FD  H70  C41  O39  111.62  3.000
 9FD  H68  C41  O39  105.77  3.000
 9FD  H69  C41  O39  111.60  3.000
 9FD  H71  C43  H72  107.31  3.000
 9FD  H71  C43  H73  106.82  3.000
 9FD  H72  C43  H73  107.09  3.000
 9FD  H71  C43  C34  114.14  3.000
 9FD  H72  C43  C34  110.07  3.000
 9FD  H73  C43  C34  111.09  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
 9FD  CONST_01  C29  C28  N27  C19     0.00   0.0  0
 9FD  CONST_02  C28  C29  N30  C19     0.00   0.0  0
 9FD  CONST_03  C21  C29  N30  C19   180.00   0.0  0
 9FD  CONST_04  N27  C28  C29  C21   180.00   0.0  0
 9FD  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 9FD  CONST_06  C24  C25  C26  C21     0.00   0.0  0
 9FD  CONST_09  C25  C26  C21  C22     0.00   0.0  0
 9FD  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 9FD  CONST_11  C29  C21  C22  C23   180.00   0.0  0
 9FD  CONST_12  C26  C21  C22  C23     0.00   0.0  0
 9FD  CONST_13  C26  C25  C24  C23     0.00   0.0  0
 9FD  CONST_16  C5   C6   C7   C2      0.00   0.0  0
 9FD  CONST_17  C5   C4   C3   C2      0.00   0.0  0
 9FD  CONST_18  N8   C7   C2   C3    180.00   0.0  0
 9FD  CONST_19  C6   C7   C2   C3      0.00   0.0  0
 9FD  CONST_20  C6   C5   C4   C3      0.00   0.0  0
 9FD  CONST_21  C7   C2   C3   C4      0.00   0.0  0
 9FD  CONST_22  C7   C6   C5   C4      0.00   0.0  0
 9FD  CONST_23  N8   C7   C6   C5    180.00   0.0  0
 9FD  CONST_26  N10  C9   N8   C7    180.00   0.0  0
 9FD  CONST_27  N11  N12  N8   C7    180.00   0.0  0
 9FD  CONST_28  N11  N10  C9   N8      0.00   0.0  0
 9FD  CONST_29  N10  N11  N12  N8      0.00   0.0  0
 9FD  CONST_30  N12  N11  N10  C9      0.00   0.0  0
 9FD  CONST_31  N11  N12  N8   C9      0.00   0.0  0
 9FD  CONST_32  N12  N8   C9   N10     0.00   0.0  0
 9FD  CONST_33  C29  C21  C26  C25   180.00   0.0  0
 9FD  CONST_36  N30  C29  C28  N27     0.00   0.0  0
 9FD  CONST_37  C29  N30  C19  N27     0.00   0.0  0
 9FD  CONST_38  N30  C19  N27  C28     0.00   0.0  0
 9FD  CONST_39  C35  C36  N31  C26   180.00   0.0  0
 9FD  CONST_42  N8   C7   C6   C13     0.00   0.0  0
 9FD  CONST_43  C2   C7   C6   C13   180.00   0.0  0
 9FD  CONST_44  C4   C5   C6   C13   180.00   0.0  0
 9FD  CONST_45  N37  C24  C23  C22   180.00   0.0  0
 9FD  CONST_46  C2   C3   C4   CL1   180.00   0.0  0
 9FD  CONST_47  C6   C5   C4   CL1   180.00   0.0  0
 9FD  CONST_48  N37  C24  C25  C26   180.00   0.0  0
 9FD  CONST_49  O42  C36  N31  C26     0.00   0.0  0
 9FD  CONST_50  H57  N27  C19  C18     0.00   0.0  0
 9FD  CONST_51  H58  C28  N27  C19   180.00   0.0  0
 9FD  CONST_52  H55  C23  C22  C21   180.00   0.0  0
 9FD  CONST_53  H56  C25  C26  C21   180.00   0.0  0
 9FD  CONST_54  H54  C22  C23  C24   180.00   0.0  0
 9FD  CONST_55  H46  C5   C4   C3    180.00   0.0  0
 9FD  CONST_56  H44  C2   C3   C4    180.00   0.0  0
 9FD  CONST_57  H45  C3   C4   C5    180.00   0.0  0
 9FD  CONST_58  H47  C9   N8   C7      0.00   0.0  0
 9FD  CONST_59  H59  N31  C36  C35     0.00   0.0  0
 9FD  CONST_60  C38  N37  C24  C23     0.00   0.0  0
 9FD  CONST_61  C38  N37  C24  C25   180.00   0.0  0
 9FD  CONST_62  H67  N37  C24  C23   180.00   0.0  0
 9FD  CONST_63  C14  C15  N17  C18   180.00   0.0  0
 9FD  CONST_64  O16  C15  N17  C18     0.00   0.0  0
 9FD  CONST_65  O40  C38  N37  C24     0.00   0.0  0
 9FD  CONST_66  O39  C38  N37  C24   180.00   0.0  0
 9FD  CONST_67  H50  N17  C15  C14     0.00   0.0  0
 9FD  Var_01    C33  C32  C20  C18   -95.30  30.0  1
 9FD  Var_02    C34  C33  C32  C20   172.66  30.0  1
 9FD  Var_03    N31  C36  C35  C34   -16.66  30.0  1
 9FD  Var_04    C14  C13  C6   C5     31.03  30.0  2
 9FD  Var_05    C6   C13  C14  C15  -178.59   0.0  2
 9FD  Var_06    N17  C15  C14  C13  -174.47  30.0  2
 9FD  Var_07    H69  C41  O39  C38    60.54  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
 9FD  chir_01  C18  C20  N17  C19  positiv
 9FD  chir_02  C34  C35  C33  C43  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
 9FD  plan-1  C18  0.020
 9FD  plan-1  C19  0.020
 9FD  plan-1  C21  0.020
 9FD  plan-1  N27  0.020
 9FD  plan-1  C28  0.020
 9FD  plan-1  C29  0.020
 9FD  plan-1  N30  0.020
 9FD  plan-1  H57  0.020
 9FD  plan-1  H58  0.020
 9FD  plan-2  C13  0.020
 9FD  plan-2  C15  0.020
 9FD  plan-2  C6   0.020
 9FD  plan-2  C14  0.020
 9FD  plan-2  H48  0.020
 9FD  plan-2  H49  0.020
 9FD  plan-3  N37  0.020
 9FD  plan-3  C38  0.020
 9FD  plan-3  O39  0.020
 9FD  plan-3  O40  0.020
 9FD  plan-4  C21  0.020
 9FD  plan-4  C22  0.020
 9FD  plan-4  C23  0.020
 9FD  plan-4  C24  0.020
 9FD  plan-4  C25  0.020
 9FD  plan-4  C26  0.020
 9FD  plan-4  C29  0.020
 9FD  plan-4  N31  0.020
 9FD  plan-4  N37  0.020
 9FD  plan-4  H54  0.020
 9FD  plan-4  H55  0.020
 9FD  plan-4  H56  0.020
 9FD  plan-5  C7   0.020
 9FD  plan-5  N8   0.020
 9FD  plan-5  C9   0.020
 9FD  plan-5  N10  0.020
 9FD  plan-5  N11  0.020
 9FD  plan-5  N12  0.020
 9FD  plan-5  H47  0.020
 9FD  plan-6  C13  0.020
 9FD  plan-6  C2   0.020
 9FD  plan-6  C3   0.020
 9FD  plan-6  C4   0.020
 9FD  plan-6  C5   0.020
 9FD  plan-6  C6   0.020
 9FD  plan-6  C7   0.020
 9FD  plan-6  N8   0.020
 9FD  plan-6  H44  0.020
 9FD  plan-6  H45  0.020
 9FD  plan-6  H46  0.020
 9FD  plan-6  CL1  0.020
 9FD  plan-7  C18  0.020
 9FD  plan-7  C15  0.020
 9FD  plan-7  C14  0.020
 9FD  plan-7  O16  0.020
 9FD  plan-7  N17  0.020
 9FD  plan-7  H50  0.020
 9FD  plan-8  C26  0.020
 9FD  plan-8  N31  0.020
 9FD  plan-8  C35  0.020
 9FD  plan-8  C36  0.020
 9FD  plan-8  O42  0.020
 9FD  plan-8  H59  0.020
 9FD  plan-9  C24  0.020
 9FD  plan-9  N37  0.020
 9FD  plan-9  C38  0.020
 9FD  plan-9  H67  0.020

