# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 02:05:50 2020
#   Inital geometry file: a 258 line input string
#   Ligand name: (2R)-({N-[(3S)-3-({[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),16,18-trien-3-yl]carbonyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](NC(=O)[C@@H]1Cc2cccc(CCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@@H](C(O)=O)c4ccccc4
#
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
 FNH  FNH  '(2R)-({N-[(3S)-3-({[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),16,18-trien-3-yl]carbonyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)ethanoic acid'  ligand  108  54  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FNH
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
 FNH  C1    C  C      0   0.531    8.0692  -0.7814  -0.0261
 FNH  O2    O  O      0  -0.497    8.3451  -0.9219  -1.2096
 FNH  C3    C  CH2    0  -0.559    9.1268  -0.4033   0.9890
 FNH  C4    C  CH2    0  -0.430    9.6756   0.9895   0.6662
 FNH  C5    C  CH2    0  -0.434    8.6044   2.0693   0.7684
 FNH  C6    C  CH2    0  -0.421    9.0221   3.4081   0.1735
 FNH  C7    C  CH2    0  -0.424    7.9629   4.4986   0.3289
 FNH  C8    C  CH2    0  -0.447    6.5749   4.0703  -0.1363
 FNH  C9    C  CH2    0  -0.481    5.5747   5.2224  -0.1504
 FNH  N10   N  NH1    0  -0.624    6.8169  -0.9036   0.4566
 FNH  C11   C  CH1    0  -0.224    5.6495  -1.0352  -0.3763
 FNH  C12   C  CH1    0  -0.219    5.0916  -2.4753  -0.4465
 FNH  C13   C  CH2    0  -0.418    6.1180  -3.4355  -1.0468
 FNH  C17   C  CH2    0  -0.438    4.5894  -3.0000   0.8999
 FNH  C14   C  CH2    0  -0.432    5.5484  -4.8437  -1.1835
 FNH  C16   C  CH2    0  -0.437    4.0363  -4.4171   0.7714
 FNH  C15   C  CH2    0  -0.425    5.0562  -5.3699   0.1596
 FNH  C18   C  C      0   0.568    4.5633  -0.0956   0.1413
 FNH  O19   O  O      0  -0.474    4.5457   0.3022   1.2942
 FNH  N20   N  NH1    0  -0.619    3.6157   0.1980  -0.7697
 FNH  C21   C  CH1    0  -0.231    2.3026   0.6972  -0.4446
 FNH  C22   C  CH2    0  -0.520    1.9098   1.9179  -1.3056
 FNH  C23   C  CR6    0   0.155    2.3655   3.2179  -0.7047
 FNH  C24   C  CR16   0  -0.356    3.6983   3.6212  -0.7560
 FNH  C28   C  CR16   0  -0.340    1.4449   4.0206  -0.0365
 FNH  C27   C  CR16   0  -0.223    1.8520   5.2011   0.5676
 FNH  C26   C  CR16   0  -0.329    3.1844   5.5806   0.5207
 FNH  C25   C  CR6    0   0.140    4.1284   4.7947  -0.1387
 FNH  C29   C  C      0   0.572    1.2837  -0.4148  -0.6863
 FNH  O30   O  O      0  -0.481    1.3530  -1.1261  -1.6753
 FNH  N31   N  NH1    0  -0.626    0.3175  -0.4912   0.2409
 FNH  C32   C  CH1    0  -0.206   -0.8047  -1.3892   0.1672
 FNH  C33   C  CH2    0  -0.415   -0.7740  -2.4378   1.2921
 FNH  C34   C  CH2    0  -0.432    0.4444  -3.3490   1.2144
 FNH  C35   C  CH3    0  -0.666    0.4445  -4.3912   2.3227
 FNH  C37   C  C      0   0.303   -2.0938  -0.6027   0.2609
 FNH  O38   O  O      0  -0.467   -3.2824  -2.3511  -0.8768
 FNH  N39   N  NH1    0  -0.635   -4.4836  -0.6705   0.0565
 FNH  C40   C  CH2    0  -0.381   -5.7803  -1.1349  -0.3487
 FNH  C41   C  C      0   0.538   -6.8459  -0.2609   0.2946
 FNH  O42   O  O      0  -0.501   -6.5518   0.7466   0.9236
 FNH  C43   C  C      0   0.497   -3.3600  -1.3083  -0.2467
 FNH  N44   N  NH1    0  -0.639   -8.0963  -0.6892   0.1262
 FNH  C45   C  CH1    0  -0.218   -9.2289   0.1092   0.5422
 FNH  C46   C  CR6    0   0.091  -10.5110  -0.6198   0.2360
 FNH  C47   C  CR16   0  -0.291  -10.8058  -1.0229  -1.0668
 FNH  C51   C  CR16   0  -0.327  -11.4396  -0.8695   1.2408
 FNH  C48   C  CR16   0  -0.240  -11.9986  -1.6722  -1.3507
 FNH  C50   C  CR16   0  -0.241  -12.6381  -1.5122   0.9570
 FNH  C49   C  CR16   0  -0.269  -12.9200  -1.9182  -0.3399
 FNH  C52   C  C      0   0.413   -9.2805   1.4992  -0.1634
 FNH  O53   O  O      0  -0.589   -8.7304   1.5902  -1.2711
 FNH  O54   O  OC    -1  -0.599   -9.9220   2.3674   0.4535
 FNH  H31A  H  HCH2   0   0.268    9.9296  -1.1421   0.9405
 FNH  H32A  H  HCH2   0   0.243    8.7316  -0.4236   2.0072
 FNH  H41   H  HCH2   0   0.223   10.0988   0.9789  -0.3420
 FNH  H42   H  HCH2   0   0.236   10.5014   1.2153   1.3449
 FNH  H51A  H  HCH2   0   0.215    8.3165   2.1986   1.8176
 FNH  H52   H  HCH2   0   0.225    7.7021   1.7287   0.2539
 FNH  H61   H  HCH2   0   0.210    9.2388   3.2655  -0.8905
 FNH  H62   H  HCH2   0   0.221    9.9571   3.7438   0.6322
 FNH  H71   H  HCH2   0   0.221    8.2805   5.3868  -0.2262
 FNH  H72   H  HCH2   0   0.214    7.9004   4.8039   1.3787
 FNH  H81   H  HCH2   0   0.227    6.1957   3.2861   0.5244
 FNH  H82   H  HCH2   0   0.220    6.6448   3.6199  -1.1318
 FNH  H91   H  HCH2   0   0.246    5.7625   5.8619  -1.0196
 FNH  H92   H  HCH2   0   0.234    5.7441   5.8613   0.7215
 FNH  H10   H  HNH1   0   0.394    6.6566  -0.6919   1.4293
 FNH  H11   H  HCH1   0   0.286    5.9269  -0.7411  -1.3926
 FNH  H12   H  HCH1   0   0.225    4.2340  -2.4416  -1.1317
 FNH  H131  H  HCH2   0   0.230    6.4521  -3.0641  -2.0185
 FNH  H132  H  HCH2   0   0.216    7.0028  -3.4720  -0.4032
 FNH  H171  H  HCH2   0   0.218    5.4114  -2.9948   1.6240
 FNH  H172  H  HCH2   0   0.235    3.8109  -2.3490   1.3070
 FNH  H141  H  HCH2   0   0.210    4.7160  -4.8319  -1.8953
 FNH  H142  H  HCH2   0   0.228    6.3065  -5.5104  -1.6017
 FNH  H161  H  HCH2   0   0.213    3.1406  -4.3960   0.1402
 FNH  H162  H  HCH2   0   0.230    3.7134  -4.7774   1.7511
 FNH  H151  H  HCH2   0   0.227    4.6219  -6.3660   0.0446
 FNH  H152  H  HCH2   0   0.209    5.9071  -5.4767   0.8416
 FNH  H20   H  HNH1   0   0.403    3.7162  -0.1928  -1.6953
 FNH  H21   H  HCH1   0   0.294    2.3072   0.9849   0.6072
 FNH  H221  H  HCH2   0   0.270    2.3064   1.7801  -2.3141
 FNH  H222  H  HCH2   0   0.270    0.8226   1.9449  -1.4057
 FNH  H24   H  HCR6   0   0.238    4.4127   2.9989  -1.2824
 FNH  H28   H  HCR6   0   0.242    0.4048   3.7196   0.0123
 FNH  H27   H  HCR6   0   0.252    1.1306   5.8209   1.0847
 FNH  H26   H  HCR6   0   0.245    3.5003   6.4964   1.0072
 FNH  H31   H  HNH1   0   0.406    0.3693   0.1213   1.0406
 FNH  H32   H  HCH1   0   0.292   -0.7694  -1.9049  -0.7934
 FNH  H331  H  HCH2   0   0.249   -1.6803  -3.0451   1.2385
 FNH  H332  H  HCH2   0   0.238   -0.7971  -1.9277   2.2604
 FNH  H341  H  HCH2   0   0.228    1.3580  -2.7520   1.2758
 FNH  H342  H  HCH2   0   0.224    0.4662  -3.8435   0.2392
 FNH  H351  H  HCH3   0   0.221    0.4498  -3.9203   3.3073
 FNH  H352  H  HCH3   0   0.222   -0.4380  -5.0303   2.2661
 FNH  H353  H  HCH3   0   0.235    1.3236  -5.0325   2.2587
 FNH  H39   H  HNH1   0   0.410   -4.4457   0.2019   0.5676
 FNH  H401  H  HCH2   0   0.288   -5.8931  -1.0870  -1.4366
 FNH  H402  H  HCH2   0   0.285   -5.9263  -2.1790  -0.0612
 FNH  H44   H  HNH1   0   0.405   -8.2585  -1.5166  -0.4264
 FNH  H45   H  HCH1   0   0.254   -9.1720   0.2724   1.6215
 FNH  H47   H  HCR6   0   0.254  -10.1061  -0.8172  -1.8685
 FNH  H51   H  HCR6   0   0.251  -11.2204  -0.5651   2.2572
 FNH  H48   H  HCR6   0   0.255  -12.2137  -1.9801  -2.3659
 FNH  H50   H  HCR6   0   0.255  -13.3485  -1.6997   1.7521
 FNH  H49   H  HCR6   0   0.255  -13.8504  -2.4240  -0.5636
 FNH  O36   O  O      0  -0.345   -2.1524   0.5089   0.7195

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
 FNH  C1   O2    double    1.223  0.020  1.223
 FNH  C1   C3    single    1.514  0.020  1.514
 FNH  C1   N10   single    1.348  0.020  1.348
 FNH  C3   C4    single    1.531  0.020  1.531
 FNH  C3   H31A  single    0.970  0.020  1.090
 FNH  C3   H32A  single    0.970  0.020  1.090
 FNH  C4   C5    single    1.524  0.020  1.524
 FNH  C4   H41   single    0.970  0.020  1.090
 FNH  C4   H42   single    0.970  0.020  1.090
 FNH  C5   C6    single    1.523  0.020  1.523
 FNH  C5   H51A  single    0.970  0.020  1.090
 FNH  C5   H52   single    0.970  0.020  1.090
 FNH  C6   C7    single    1.528  0.020  1.528
 FNH  C6   H61   single    0.970  0.020  1.090
 FNH  C6   H62   single    0.970  0.020  1.090
 FNH  C7   C8    single    1.525  0.020  1.525
 FNH  C7   H71   single    0.970  0.020  1.090
 FNH  C7   H72   single    0.970  0.020  1.090
 FNH  C8   C9    single    1.526  0.020  1.526
 FNH  C8   H81   single    0.970  0.020  1.090
 FNH  C8   H82   single    0.970  0.020  1.090
 FNH  C9   C25   single    1.508  0.020  1.508
 FNH  C9   H91   single    0.970  0.020  1.090
 FNH  C9   H92   single    0.970  0.020  1.090
 FNH  N10  C11   single    1.440  0.020  1.440
 FNH  N10  H10   single    0.860  0.020  1.020
 FNH  C11  C12   single    1.546  0.020  1.546
 FNH  C11  C18   single    1.527  0.020  1.527
 FNH  C11  H11   single    0.970  0.020  1.090
 FNH  C12  C13   single    1.528  0.020  1.528
 FNH  C12  C17   single    1.530  0.020  1.530
 FNH  C12  H12   single    0.970  0.020  1.090
 FNH  C13  C14   single    1.525  0.020  1.525
 FNH  C13  H131  single    0.970  0.020  1.090
 FNH  C13  H132  single    0.970  0.020  1.090
 FNH  C17  C16   single    1.527  0.020  1.527
 FNH  C17  H171  single    0.970  0.020  1.090
 FNH  C17  H172  single    0.970  0.020  1.090
 FNH  C14  C15   single    1.524  0.020  1.524
 FNH  C14  H141  single    0.970  0.020  1.090
 FNH  C14  H142  single    0.970  0.020  1.090
 FNH  C16  C15   single    1.524  0.020  1.524
 FNH  C16  H161  single    0.970  0.020  1.090
 FNH  C16  H162  single    0.970  0.020  1.090
 FNH  C15  H151  single    0.970  0.020  1.090
 FNH  C15  H152  single    0.970  0.020  1.090
 FNH  C18  O19   double    1.220  0.020  1.220
 FNH  C18  N20   single    1.347  0.020  1.347
 FNH  N20  C21   single    1.442  0.020  1.442
 FNH  N20  H20   single    0.860  0.020  1.020
 FNH  C21  C22   single    1.545  0.020  1.545
 FNH  C21  C29   single    1.528  0.020  1.528
 FNH  C21  H21   single    0.970  0.020  1.090
 FNH  C22  C23   single    1.503  0.020  1.503
 FNH  C22  H221  single    0.970  0.020  1.090
 FNH  C22  H222  single    0.970  0.020  1.090
 FNH  C23  C24   aromatic  1.393  0.020  1.393
 FNH  C23  C28   single    1.392  0.020  1.392
 FNH  C24  C25   aromatic  1.394  0.020  1.394
 FNH  C24  H24   single    0.930  0.020  1.080
 FNH  C28  C27   aromatic  1.387  0.020  1.387
 FNH  C28  H28   single    0.930  0.020  1.080
 FNH  C27  C26   aromatic  1.386  0.020  1.386
 FNH  C27  H27   single    0.930  0.020  1.080
 FNH  C26  C25   single    1.394  0.020  1.394
 FNH  C26  H26   single    0.930  0.020  1.080
 FNH  C29  O30   double    1.220  0.020  1.220
 FNH  C29  N31   single    1.341  0.020  1.341
 FNH  N31  C32   single    1.439  0.020  1.439
 FNH  N31  H31   single    0.860  0.020  1.020
 FNH  C32  C33   single    1.538  0.020  1.538
 FNH  C32  C37   single    1.513  0.020  1.513
 FNH  C32  H32   single    0.970  0.020  1.090
 FNH  C33  C34   single    1.523  0.020  1.523
 FNH  C33  H331  single    0.970  0.020  1.090
 FNH  C33  H332  single    0.970  0.020  1.090
 FNH  C34  C35   single    1.521  0.020  1.521
 FNH  C34  H341  single    0.970  0.020  1.090
 FNH  C34  H342  single    0.970  0.020  1.090
 FNH  C35  H351  single    0.970  0.020  1.090
 FNH  C35  H352  single    0.970  0.020  1.090
 FNH  C35  H353  single    0.970  0.020  1.090
 FNH  O36  C37   double    1.204  0.020  1.204
 FNH  C37  C43   single    1.536  0.020  1.536
 FNH  O38  C43   double    1.221  0.020  1.221
 FNH  N39  C40   single    1.436  0.020  1.436
 FNH  N39  C43   single    1.327  0.020  1.327
 FNH  N39  H39   single    0.860  0.020  1.020
 FNH  C40  C41   single    1.521  0.020  1.521
 FNH  C40  H401  single    0.970  0.020  1.090
 FNH  C40  H402  single    0.970  0.020  1.090
 FNH  C41  O42   double    1.224  0.020  1.224
 FNH  C41  N44   single    1.332  0.020  1.332
 FNH  N44  C45   single    1.447  0.020  1.447
 FNH  N44  H44   single    0.860  0.020  1.020
 FNH  C45  C46   single    1.506  0.020  1.506
 FNH  C45  C52   single    1.560  0.020  1.560
 FNH  C45  H45   single    0.970  0.020  1.090
 FNH  C46  C47   aromatic  1.395  0.020  1.395
 FNH  C46  C51   aromatic  1.391  0.020  1.391
 FNH  C47  C48   aromatic  1.387  0.020  1.387
 FNH  C47  H47   single    0.930  0.020  1.080
 FNH  C51  C50   aromatic  1.389  0.020  1.389
 FNH  C51  H51   single    0.930  0.020  1.080
 FNH  C48  C49   aromatic  1.390  0.020  1.390
 FNH  C48  H48   single    0.930  0.020  1.080
 FNH  C50  C49   aromatic  1.388  0.020  1.388
 FNH  C50  H50   single    0.930  0.020  1.080
 FNH  C49  H49   single    0.930  0.020  1.080
 FNH  C52  O53   deloc     1.240  0.020  1.240
 FNH  C52  O54   deloc     1.243  0.020  1.243

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
 FNH  N10   C1   C3    115.58  3.000
 FNH  N10   C1   O2    123.07  3.000
 FNH  C3    C1   O2    121.32  3.000
 FNH  H32A  C3   H31A  107.14  3.000
 FNH  H32A  C3   C4    110.06  3.000
 FNH  H31A  C3   C4    110.03  3.000
 FNH  H32A  C3   C1    111.56  3.000
 FNH  H31A  C3   C1    108.34  3.000
 FNH  C4    C3   C1    109.64  3.000
 FNH  H42   C4   H41   106.40  3.000
 FNH  H42   C4   C5    110.07  3.000
 FNH  H41   C4   C5    109.92  3.000
 FNH  H42   C4   C3    109.14  3.000
 FNH  H41   C4   C3    108.92  3.000
 FNH  C5    C4   C3    112.22  3.000
 FNH  H52   C5   H51A  105.71  3.000
 FNH  H52   C5   C6    108.44  3.000
 FNH  H51A  C5   C6    110.01  3.000
 FNH  H52   C5   C4    109.14  3.000
 FNH  H51A  C5   C4    109.42  3.000
 FNH  C6    C5   C4    113.80  3.000
 FNH  H62   C6   H61   106.15  3.000
 FNH  H62   C6   C7    109.32  3.000
 FNH  H61   C6   C7    109.20  3.000
 FNH  H62   C6   C5    109.89  3.000
 FNH  H61   C6   C5    108.62  3.000
 FNH  C7    C6   C5    113.41  3.000
 FNH  H72   C7   H71   106.05  3.000
 FNH  H72   C7   C8    108.58  3.000
 FNH  H71   C7   C8    109.72  3.000
 FNH  H72   C7   C6    109.63  3.000
 FNH  H71   C7   C6    109.05  3.000
 FNH  C8    C7   C6    113.54  3.000
 FNH  H82   C8   H81   106.06  3.000
 FNH  H82   C8   C9    110.12  3.000
 FNH  H81   C8   C9    108.65  3.000
 FNH  H82   C8   C7    109.55  3.000
 FNH  H81   C8   C7    109.44  3.000
 FNH  C9    C8   C7    112.79  3.000
 FNH  H92   C9   H91   105.36  3.000
 FNH  H92   C9   C25   107.93  3.000
 FNH  H91   C9   C25   109.65  3.000
 FNH  H92   C9   C8    109.39  3.000
 FNH  H91   C9   C8    109.62  3.000
 FNH  C25   C9   C8    114.48  3.000
 FNH  H10   N10  C11   116.63  3.000
 FNH  H10   N10  C1    118.31  3.000
 FNH  C11   N10  C1    123.67  3.000
 FNH  H11   C11  C18   109.27  3.000
 FNH  H11   C11  C12   107.45  3.000
 FNH  C18   C11  C12   109.39  3.000
 FNH  H11   C11  N10   107.89  3.000
 FNH  C18   C11  N10   108.93  3.000
 FNH  C12   C11  N10   113.82  3.000
 FNH  H12   C12  C17   107.66  3.000
 FNH  H12   C12  C13   107.37  3.000
 FNH  C17   C12  C13   110.53  3.000
 FNH  H12   C12  C11   106.35  3.000
 FNH  C17   C12  C11   113.46  3.000
 FNH  C13   C12  C11   111.14  3.000
 FNH  H132  C13  H131  106.69  3.000
 FNH  H132  C13  C14   108.89  3.000
 FNH  H131  C13  C14   110.38  3.000
 FNH  H132  C13  C12   109.44  3.000
 FNH  H131  C13  C12   109.95  3.000
 FNH  C14   C13  C12   111.37  3.000
 FNH  H172  C17  H171  106.57  3.000
 FNH  H172  C17  C16   109.02  3.000
 FNH  H171  C17  C16   109.38  3.000
 FNH  H172  C17  C12   110.93  3.000
 FNH  H171  C17  C12   109.50  3.000
 FNH  C16   C17  C12   111.30  3.000
 FNH  H142  C14  H141  106.57  3.000
 FNH  H142  C14  C15   110.53  3.000
 FNH  H141  C14  C15   109.32  3.000
 FNH  H142  C14  C13   109.79  3.000
 FNH  H141  C14  C13   109.40  3.000
 FNH  C15   C14  C13   111.12  3.000
 FNH  H162  C16  H161  106.34  3.000
 FNH  H162  C16  C15   110.58  3.000
 FNH  H161  C16  C15   109.13  3.000
 FNH  H162  C16  C17   109.74  3.000
 FNH  H161  C16  C17   109.07  3.000
 FNH  C15   C16  C17   111.82  3.000
 FNH  H152  C15  H151  106.58  3.000
 FNH  H152  C15  C16   109.32  3.000
 FNH  H151  C15  C16   110.26  3.000
 FNH  H152  C15  C14   109.35  3.000
 FNH  H151  C15  C14   110.50  3.000
 FNH  C16   C15  C14   110.74  3.000
 FNH  N20   C18  O19   123.93  3.000
 FNH  N20   C18  C11   113.92  3.000
 FNH  O19   C18  C11   122.10  3.000
 FNH  H20   N20  C21   115.55  3.000
 FNH  H20   N20  C18   117.75  3.000
 FNH  C21   N20  C18   124.31  3.000
 FNH  H21   C21  C29   110.33  3.000
 FNH  H21   C21  C22   109.28  3.000
 FNH  C29   C21  C22   108.51  3.000
 FNH  H21   C21  N20   107.76  3.000
 FNH  C29   C21  N20   108.65  3.000
 FNH  C22   C21  N20   112.31  3.000
 FNH  H222  C22  H221  106.26  3.000
 FNH  H222  C22  C23   108.49  3.000
 FNH  H221  C22  C23   111.60  3.000
 FNH  H222  C22  C21   108.90  3.000
 FNH  H221  C22  C21   108.82  3.000
 FNH  C23   C22  C21   112.56  3.000
 FNH  C28   C23  C24   118.90  3.000
 FNH  C28   C23  C22   119.34  3.000
 FNH  C24   C23  C22   121.71  3.000
 FNH  H24   C24  C25   119.68  3.000
 FNH  H24   C24  C23   118.82  3.000
 FNH  C25   C24  C23   121.50  3.000
 FNH  H28   C28  C27   119.89  3.000
 FNH  H28   C28  C23   119.74  3.000
 FNH  C27   C28  C23   120.37  3.000
 FNH  H27   C27  C26   120.00  3.000
 FNH  H27   C27  C28   119.97  3.000
 FNH  C26   C27  C28   120.03  3.000
 FNH  H26   C26  C25   119.42  3.000
 FNH  H26   C26  C27   119.75  3.000
 FNH  C25   C26  C27   120.83  3.000
 FNH  C26   C25  C24   118.37  3.000
 FNH  C26   C25  C9    119.55  3.000
 FNH  C24   C25  C9    122.08  3.000
 FNH  N31   C29  O30   124.61  3.000
 FNH  N31   C29  C21   114.37  3.000
 FNH  O30   C29  C21   120.98  3.000
 FNH  H31   N31  C32   117.36  3.000
 FNH  H31   N31  C29   118.46  3.000
 FNH  C32   N31  C29   124.18  3.000
 FNH  H32   C32  C37   109.14  3.000
 FNH  H32   C32  C33   108.73  3.000
 FNH  C37   C32  C33   109.03  3.000
 FNH  H32   C32  N31   108.35  3.000
 FNH  C37   C32  N31   109.68  3.000
 FNH  C33   C32  N31   111.86  3.000
 FNH  H332  C33  H331  106.56  3.000
 FNH  H332  C33  C34   109.92  3.000
 FNH  H331  C33  C34   109.18  3.000
 FNH  H332  C33  C32   109.20  3.000
 FNH  H331  C33  C32   109.06  3.000
 FNH  C34   C33  C32   112.74  3.000
 FNH  H342  C34  H341  106.28  3.000
 FNH  H342  C34  C35   109.87  3.000
 FNH  H341  C34  C35   109.47  3.000
 FNH  H342  C34  C33   109.38  3.000
 FNH  H341  C34  C33   109.81  3.000
 FNH  C35   C34  C33   111.88  3.000
 FNH  H353  C35  H352  107.74  3.000
 FNH  H353  C35  H351  107.63  3.000
 FNH  H352  C35  H351  107.67  3.000
 FNH  H353  C35  C34   111.12  3.000
 FNH  H352  C35  C34   111.31  3.000
 FNH  H351  C35  C34   111.20  3.000
 FNH  C43   C37  O36   120.66  3.000
 FNH  C43   C37  C32   116.30  3.000
 FNH  O36   C37  C32   123.03  3.000
 FNH  H39   N39  C43   119.88  3.000
 FNH  H39   N39  C40   117.08  3.000
 FNH  C43   N39  C40   123.00  3.000
 FNH  H402  C40  H401  106.82  3.000
 FNH  H402  C40  C41   110.13  3.000
 FNH  H401  C40  C41   108.84  3.000
 FNH  H402  C40  N39   110.82  3.000
 FNH  H401  C40  N39   111.06  3.000
 FNH  C41   C40  N39   109.12  3.000
 FNH  N44   C41  O42   123.72  3.000
 FNH  N44   C41  C40   114.79  3.000
 FNH  O42   C41  C40   121.48  3.000
 FNH  N39   C43  O38   125.61  3.000
 FNH  N39   C43  C37   113.68  3.000
 FNH  O38   C43  C37   120.70  3.000
 FNH  H44   N44  C45   118.99  3.000
 FNH  H44   N44  C41   118.96  3.000
 FNH  C45   N44  C41   121.39  3.000
 FNH  H45   C45  C52   108.39  3.000
 FNH  H45   C45  C46   108.50  3.000
 FNH  C52   C45  C46   108.13  3.000
 FNH  H45   C45  N44   109.00  3.000
 FNH  C52   C45  N44   112.80  3.000
 FNH  C46   C45  N44   109.92  3.000
 FNH  C51   C46  C47   118.80  3.000
 FNH  C51   C46  C45   120.55  3.000
 FNH  C47   C46  C45   120.63  3.000
 FNH  H47   C47  C48   119.51  3.000
 FNH  H47   C47  C46   119.96  3.000
 FNH  C48   C47  C46   120.52  3.000
 FNH  H51   C51  C50   119.74  3.000
 FNH  H51   C51  C46   119.49  3.000
 FNH  C50   C51  C46   120.76  3.000
 FNH  H48   C48  C49   120.00  3.000
 FNH  H48   C48  C47   119.72  3.000
 FNH  C49   C48  C47   120.27  3.000
 FNH  H50   C50  C49   120.16  3.000
 FNH  H50   C50  C51   119.75  3.000
 FNH  C49   C50  C51   120.09  3.000
 FNH  H49   C49  C50   120.29  3.000
 FNH  H49   C49  C48   120.15  3.000
 FNH  C50   C49  C48   119.55  3.000
 FNH  O54   C52  O53   128.37  3.000
 FNH  O54   C52  C45   114.51  3.000
 FNH  O53   C52  C45   117.06  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
 FNH  CONST_01  C26   C25  C24  C23     0.00   0.0  0
 FNH  CONST_02  C26   C27  C28  C23     0.00   0.0  0
 FNH  CONST_03  C27   C28  C23  C24     0.00   0.0  0
 FNH  CONST_04  C27   C26  C25  C24     0.00   0.0  0
 FNH  CONST_05  C25   C24  C23  C28     0.00   0.0  0
 FNH  CONST_06  C25   C26  C27  C28     0.00   0.0  0
 FNH  CONST_07  C49   C48  C47  C46     0.00   0.0  0
 FNH  CONST_08  C49   C50  C51  C46     0.00   0.0  0
 FNH  CONST_09  C50   C51  C46  C47     0.00   0.0  0
 FNH  CONST_10  C50   C49  C48  C47     0.00   0.0  0
 FNH  CONST_11  C48   C47  C46  C51     0.00   0.0  0
 FNH  CONST_12  C48   C49  C50  C51     0.00   0.0  0
 FNH  CONST_13  C11   N10  C1   C3    180.00   0.0  0
 FNH  CONST_15  C48   C47  C46  C45   180.00   0.0  0
 FNH  CONST_16  C50   C51  C46  C45   180.00   0.0  0
 FNH  CONST_17  C11   N10  C1   O2      0.00   0.0  0
 FNH  CONST_19  H24   C24  C25  C9      0.00   0.0  0
 FNH  CONST_20  H26   C26  C25  C9      0.00   0.0  0
 FNH  CONST_21  H28   C28  C23  C22     0.00   0.0  0
 FNH  CONST_22  H27   C27  C28  C23   180.00   0.0  0
 FNH  CONST_23  H48   C48  C47  C46   180.00   0.0  0
 FNH  CONST_24  H50   C50  C51  C46   180.00   0.0  0
 FNH  CONST_25  H51   C51  C46  C47   180.00   0.0  0
 FNH  CONST_26  H49   C49  C48  C47   180.00   0.0  0
 FNH  CONST_27  H47   C47  C46  C51   180.00   0.0  0
 FNH  CONST_28  H10   N10  C1   C3      0.00   0.0  0
 FNH  CONST_29  H20   N20  C18  C11     0.00   0.0  0
 FNH  CONST_30  C32   N31  C29  C21   180.00   0.0  0
 FNH  CONST_31  H31   N31  C29  C21     0.00   0.0  0
 FNH  CONST_32  C32   N31  C29  O30     0.00   0.0  0
 FNH  CONST_33  N39   C43  C37  C32   180.00   0.0  0
 FNH  CONST_34  C40   N39  C43  C37   180.00   0.0  0
 FNH  CONST_35  C40   N39  C43  O38     0.00   0.0  0
 FNH  CONST_36  C45   N44  C41  C40   180.00   0.0  0
 FNH  CONST_37  C45   N44  C41  O42     0.00   0.0  0
 FNH  CONST_38  H39   N39  C43  C37     0.00   0.0  0
 FNH  CONST_39  H44   N44  C41  C40     0.00   0.0  0
 FNH  Var_01    C5    C4   C3   C1     62.97  30.0  1
 FNH  Var_02    C6    C5   C4   C3   -167.59  30.0  1
 FNH  Var_03    N10   C1   C3   C4   -114.02  30.0  1
 FNH  Var_04    C7    C6   C5   C4   -177.77  30.0  1
 FNH  Var_05    C8    C7   C6   C5    -50.43  30.0  1
 FNH  Var_06    C9    C8   C7   C6   -172.29  30.0  1
 FNH  Var_07    C25   C9   C8   C7   -160.19  30.0  1
 FNH  Var_08    C24   C25  C9   C8    -32.63  30.0  1
 FNH  Var_09    C15   C14  C13  C12   -56.65  30.0  1
 FNH  Var_10    C15   C16  C17  C12    55.20  30.0  1
 FNH  Var_11    C16   C15  C14  C13    55.75  30.0  1
 FNH  Var_12    C14   C15  C16  C17   -55.25  30.0  1
 FNH  Var_13    C24   C23  C22  C21    75.58  30.0  1
 FNH  Var_14    C35   C34  C33  C32  -179.14  30.0  3
 FNH  Var_15    O42   C41  C40  N39     7.14  30.0  3
 FNH  Var_16    C43   N39  C40  C41   173.72  30.0  1
 FNH  Var_17    H351  C35  C34  C33   -59.83  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
 FNH  chir_01  C11  N10  C12  C18  negativ
 FNH  chir_02  C12  C17  C13  C11  positiv
 FNH  chir_03  C21  N20  C29  C22  positiv
 FNH  chir_04  C32  N31  C33  C37  negativ
 FNH  chir_05  C45  N44  C46  C52  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
 FNH  plan-1  C9   0.020
 FNH  plan-1  C22  0.020
 FNH  plan-1  C23  0.020
 FNH  plan-1  C24  0.020
 FNH  plan-1  C28  0.020
 FNH  plan-1  C27  0.020
 FNH  plan-1  C26  0.020
 FNH  plan-1  C25  0.020
 FNH  plan-1  H24  0.020
 FNH  plan-1  H28  0.020
 FNH  plan-1  H27  0.020
 FNH  plan-1  H26  0.020
 FNH  plan-2  C45  0.020
 FNH  plan-2  C52  0.020
 FNH  plan-2  O53  0.020
 FNH  plan-2  O54  0.020
 FNH  plan-3  C45  0.020
 FNH  plan-3  C46  0.020
 FNH  plan-3  C47  0.020
 FNH  plan-3  C51  0.020
 FNH  plan-3  C48  0.020
 FNH  plan-3  C50  0.020
 FNH  plan-3  C49  0.020
 FNH  plan-3  H47  0.020
 FNH  plan-3  H51  0.020
 FNH  plan-3  H48  0.020
 FNH  plan-3  H50  0.020
 FNH  plan-3  H49  0.020
 FNH  plan-4  C11  0.020
 FNH  plan-4  C18  0.020
 FNH  plan-4  O19  0.020
 FNH  plan-4  N20  0.020
 FNH  plan-4  C21  0.020
 FNH  plan-4  H20  0.020
 FNH  plan-5  C21  0.020
 FNH  plan-5  C29  0.020
 FNH  plan-5  O30  0.020
 FNH  plan-5  N31  0.020
 FNH  plan-5  C32  0.020
 FNH  plan-5  H31  0.020
 FNH  plan-6  C40  0.020
 FNH  plan-6  C41  0.020
 FNH  plan-6  O42  0.020
 FNH  plan-6  N44  0.020
 FNH  plan-6  C45  0.020
 FNH  plan-6  H44  0.020
 FNH  plan-7  C32  0.020
 FNH  plan-7  C37  0.020
 FNH  plan-7  O38  0.020
 FNH  plan-7  N39  0.020
 FNH  plan-7  C40  0.020
 FNH  plan-7  C43  0.020
 FNH  plan-7  H39  0.020
 FNH  plan-7  O36  0.020
 FNH  plan-8  C1   0.020
 FNH  plan-8  O2   0.020
 FNH  plan-8  C3   0.020
 FNH  plan-8  N10  0.020
 FNH  plan-8  C11  0.020
 FNH  plan-8  H10  0.020

