# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 23:26:37 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: ethyl (4R)-4-{[(2R,5S)-5-{[N-(tert-butoxycarbonyl)-L-seryl]amino}-6-methyl-2-(3-methylbut-2-en-1-yl)-4-oxoheptanoyl]amino}-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)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
 CYV  CYV  'ethyl (4R)-4-{[(2R,5S)-5-{[N-(tert-butoxycarbonyl)-L-seryl]amino}-6-methyl-2-(3-methylbut-2-en-1-yl)-4-oxoheptanoyl]amino}-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate'  ligand  99  45  .  2021-08-07  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CYV
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
 CYV  O43   O  O     0  -0.521   -7.9103  -0.4303   1.4227
 CYV  C42   C  C     0   0.767   -7.5351  -0.7879   0.3230
 CYV  O44   O  O2    0  -0.504   -8.2956  -1.3493  -0.6160
 CYV  C46   C  CT    0   0.188   -9.6864  -1.7027  -0.3882
 CYV  C49   C  CH3   0  -0.669  -10.5324  -0.4669  -0.1039
 CYV  C48   C  CH3   0  -0.659  -10.1070  -2.3144  -1.7190
 CYV  C47   C  CH3   0  -0.671   -9.8012  -2.7445   0.7182
 CYV  N41   N  NH1   0  -0.663   -6.2697  -0.6525  -0.1202
 CYV  C39   C  CH1   0  -0.246   -5.2302  -0.0977   0.7034
 CYV  C40   C  CH2   0  -0.144   -4.6636  -1.1029   1.7056
 CYV  O45   O  OH1   0  -0.663   -4.0680  -2.1526   0.9890
 CYV  C37   C  C     0   0.569   -4.1077   0.3989  -0.2041
 CYV  O38   O  O     0  -0.478   -3.9783   0.0095  -1.3522
 CYV  N36   N  NH1   0  -0.629   -3.2912   1.2894   0.3814
 CYV  C32   C  CH1   0  -0.192   -2.0439   1.7129  -0.1922
 CYV  C33   C  CH1   0  -0.277   -1.7280   3.1802   0.1575
 CYV  C35   C  CH3   0  -0.643   -2.8071   4.1063  -0.3911
 CYV  C34   C  CH3   0  -0.675   -1.5143   3.3943   1.6536
 CYV  C30   C  C     0   0.418   -0.9155   0.7635   0.2096
 CYV  O31   O  O     0  -0.368   -1.1114  -0.1638   0.9557
 CYV  C29   C  CH2   0  -0.571    0.4414   1.0702  -0.3755
 CYV  C22   C  CH1   0  -0.374    1.4386  -0.0829  -0.2874
 CYV  C23   C  CH2   0  -0.484    1.0840  -1.2422  -1.2280
 CYV  C24   C  C1    0  -0.286    2.1281  -2.3231  -1.2168
 CYV  C25   C  C     0   0.100    2.2339  -3.3104  -0.3243
 CYV  C26   C  CH3   0  -0.726    1.2847  -3.5165   0.8184
 CYV  C27   C  CH3   0  -0.714    3.3482  -4.3121  -0.3942
 CYV  C21   C  C     0   0.579    2.8204   0.4505  -0.6308
 CYV  O28   O  O     0  -0.493    3.1122   0.7770  -1.7726
 CYV  N20   N  NH1   0  -0.628    3.6585   0.5493   0.4140
 CYV  C12   C  CH1   0  -0.106    5.0306   1.0153   0.3593
 CYV  C5    C  CH2   0  -0.415    5.9768  -0.0947   0.8156
 CYV  C6    C  CH2   0  -0.597    5.9074  -1.3184  -0.0819
 CYV  C7    C  C     0   0.609    6.7759  -2.4536   0.3876
 CYV  O11   O  O2    0  -0.457    6.7977  -3.4430  -0.4952
 CYV  C9    C  CH2   0  -0.182    7.5269  -4.6334  -0.1620
 CYV  C10   C  CH3   0  -0.689    7.3406  -5.6224  -1.2868
 CYV  O8    O  O     0  -0.456    7.3698  -2.4866   1.4375
 CYV  C19   C  CH2   0  -0.422    5.1958   2.2636   1.2271
 CYV  C13   C  CH1   0  -0.405    4.3908   3.4696   0.7634
 CYV  C14   C  CH2   0  -0.460    4.2468   4.5769   1.8085
 CYV  C15   C  CH2   0  -0.259    4.0620   5.8451   0.9754
 CYV  N16   N  NH1   0  -0.630    4.7849   5.5173  -0.2350
 CYV  C17   C  C     0   0.569    4.9935   4.2040  -0.4260
 CYV  O18   O  O     0  -0.492    5.5616   3.7036  -1.3840
 CYV  H491  H  HCH3  0   0.234  -10.3987   0.2837  -0.8846
 CYV  H492  H  HCH3  0   0.232  -11.5858  -0.7502  -0.0987
 CYV  H493  H  HCH3  0   0.246  -10.3028  -0.0162   0.8582
 CYV  H481  H  HCH3  0   0.237   -9.5047  -3.1903  -1.9651
 CYV  H482  H  HCH3  0   0.230  -11.1485  -2.6308  -1.6665
 CYV  H483  H  HCH3  0   0.237  -10.0171  -1.5935  -2.5332
 CYV  H471  H  HCH3  0   0.245   -9.5454  -2.3442   1.6966
 CYV  H472  H  HCH3  0   0.234  -10.8278  -3.1092   0.7656
 CYV  H473  H  HCH3  0   0.235   -9.1574  -3.6008   0.5105
 CYV  HN41  H  HNH1  0   0.397   -6.0106  -1.0163  -1.0243
 CYV  H39   H  HCH1  0   0.291   -5.6295   0.7473   1.2709
 CYV  H401  H  HCH2  0   0.211   -3.9476  -0.5900   2.3584
 CYV  H402  H  HCH2  0   0.219   -5.4835  -1.4511   2.3450
 CYV  HO45  H  HOH1  0   0.459   -3.5289  -2.6675   1.5950
 CYV  HN36  H  HNH1  0   0.403   -3.4583   1.5131   1.3500
 CYV  H32   H  HCH1  0   0.296   -2.1325   1.6477  -1.2812
 CYV  H33   H  HCH1  0   0.257   -0.7952   3.4298  -0.3554
 CYV  H351  H  HCH3  0   0.225   -3.7786   3.9077   0.0632
 CYV  H352  H  HCH3  0   0.236   -2.5531   5.1472  -0.1884
 CYV  H353  H  HCH3  0   0.234   -2.9125   3.9915  -1.4710
 CYV  H341  H  HCH3  0   0.236   -0.7238   2.7598   2.0593
 CYV  H342  H  HCH3  0   0.251   -1.2280   4.4282   1.8463
 CYV  H343  H  HCH3  0   0.226   -2.4204   3.2042   2.2330
 CYV  H291  H  HCH2  0   0.281    0.3259   1.4142  -1.4071
 CYV  H292  H  HCH2  0   0.287    0.8270   1.9360   0.1789
 CYV  H22   H  HCH1  0   0.260    1.4391  -0.4599   0.7390
 CYV  H231  H  HCH2  0   0.254    0.1075  -1.6384  -0.9454
 CYV  H232  H  HCH2  0   0.241    0.9752  -0.8527  -2.2427
 CYV  H24   H  H     0   0.229    2.8844  -2.2587  -1.9936
 CYV  H261  H  HCH3  0   0.238    0.8237  -4.5062   0.7628
 CYV  H262  H  HCH3  0   0.237    1.8236  -3.4839   1.7689
 CYV  H263  H  HCH3  0   0.239    0.4871  -2.7774   0.8669
 CYV  H271  H  HCH3  0   0.238    4.0070  -4.1447  -1.2458
 CYV  H272  H  HCH3  0   0.230    3.9583  -4.2794   0.5126
 CYV  H273  H  HCH3  0   0.235    2.9541  -5.3293  -0.4640
 CYV  HN20  H  HNH1  0   0.392    3.3265   0.2328   1.3122
 CYV  H12   H  HCH1  0   0.265    5.2422   1.2672  -0.6794
 CYV  H51   H  HCH2  0   0.243    6.9948   0.3015   0.8264
 CYV  H52   H  HCH2  0   0.231    5.7385  -0.3681   1.8480
 CYV  H61   H  HCH2  0   0.285    4.8802  -1.6959  -0.1442
 CYV  H62   H  HCH2  0   0.274    6.1854  -1.0609  -1.1078
 CYV  H91   H  HCH2  0   0.235    8.5833  -4.3926  -0.0259
 CYV  H92   H  HCH2  0   0.232    7.1536  -5.0433   0.7788
 CYV  H101  H  HCH3  0   0.239    7.8833  -6.5369  -1.0490
 CYV  H102  H  HCH3  0   0.236    6.2907  -5.8839  -1.4213
 CYV  H103  H  HCH3  0   0.236    7.7285  -5.2390  -2.2304
 CYV  H191  H  HCH2  0   0.240    4.8950   2.0159   2.2511
 CYV  H192  H  HCH2  0   0.241    6.2557   2.5270   1.2800
 CYV  H13   H  HCH1  0   0.275    3.3898   3.1409   0.4539
 CYV  H141  H  HCH2  0   0.255    3.4222   4.4088   2.4993
 CYV  H142  H  HCH2  0   0.245    5.1654   4.6497   2.3962
 CYV  H151  H  HCH2  0   0.234    3.0061   6.0413   0.7666
 CYV  H152  H  HCH2  0   0.251    4.4793   6.7305   1.4540
 CYV  HN16  H  HNH1  0   0.395    5.0058   6.2026  -0.9408

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
 CYV  O43  C42   double  1.216  0.020  1.216
 CYV  C42  N41   single  1.348  0.020  1.348
 CYV  C42  O44   single  1.332  0.020  1.332
 CYV  O44  C46   single  1.453  0.020  1.453
 CYV  C46  C49   single  1.524  0.020  1.524
 CYV  C46  C47   single  1.524  0.020  1.524
 CYV  C46  C48   single  1.524  0.020  1.524
 CYV  C49  H491  single  0.970  0.020  1.090
 CYV  C49  H492  single  0.970  0.020  1.090
 CYV  C49  H493  single  0.970  0.020  1.090
 CYV  C48  H481  single  0.970  0.020  1.090
 CYV  C48  H482  single  0.970  0.020  1.090
 CYV  C48  H483  single  0.970  0.020  1.090
 CYV  C47  H471  single  0.970  0.020  1.090
 CYV  C47  H472  single  0.970  0.020  1.090
 CYV  C47  H473  single  0.970  0.020  1.090
 CYV  N41  C39   single  1.438  0.020  1.438
 CYV  N41  HN41  single  0.860  0.020  1.020
 CYV  C39  C40   single  1.528  0.020  1.528
 CYV  C39  C37   single  1.527  0.020  1.527
 CYV  C39  H39   single  0.970  0.020  1.090
 CYV  C40  O45   single  1.404  0.020  1.404
 CYV  C40  H401  single  0.970  0.020  1.090
 CYV  C40  H402  single  0.970  0.020  1.090
 CYV  O45  HO45  single  0.850  0.020  0.980
 CYV  C37  O38   double  1.219  0.020  1.219
 CYV  C37  N36   single  1.342  0.020  1.342
 CYV  N36  C32   single  1.437  0.020  1.437
 CYV  N36  HN36  single  0.860  0.020  1.020
 CYV  C32  C30   single  1.528  0.020  1.528
 CYV  C32  C33   single  1.541  0.020  1.541
 CYV  C32  H32   single  0.970  0.020  1.090
 CYV  C33  C34   single  1.526  0.020  1.526
 CYV  C33  C35   single  1.524  0.020  1.524
 CYV  C33  H33   single  0.970  0.020  1.090
 CYV  C35  H351  single  0.970  0.020  1.090
 CYV  C35  H352  single  0.970  0.020  1.090
 CYV  C35  H353  single  0.970  0.020  1.090
 CYV  C34  H341  single  0.970  0.020  1.090
 CYV  C34  H342  single  0.970  0.020  1.090
 CYV  C34  H343  single  0.970  0.020  1.090
 CYV  C30  C29   single  1.509  0.020  1.509
 CYV  C30  O31   double  1.206  0.020  1.206
 CYV  C29  C22   single  1.527  0.020  1.527
 CYV  C29  H291  single  0.970  0.020  1.090
 CYV  C29  H292  single  0.970  0.020  1.090
 CYV  C22  C23   single  1.534  0.020  1.534
 CYV  C22  C21   single  1.520  0.020  1.520
 CYV  C22  H22   single  0.970  0.020  1.090
 CYV  C23  C24   single  1.503  0.020  1.503
 CYV  C23  H231  single  0.970  0.020  1.090
 CYV  C23  H232  single  0.970  0.020  1.090
 CYV  C24  C25   double  1.335  0.020  1.335
 CYV  C24  H24   single  0.930  0.020  1.080
 CYV  C25  C26   single  1.500  0.020  1.500
 CYV  C25  C27   single  1.500  0.020  1.500
 CYV  C26  H261  single  0.970  0.020  1.090
 CYV  C26  H262  single  0.970  0.020  1.090
 CYV  C26  H263  single  0.970  0.020  1.090
 CYV  C27  H271  single  0.970  0.020  1.090
 CYV  C27  H272  single  0.970  0.020  1.090
 CYV  C27  H273  single  0.970  0.020  1.090
 CYV  C21  N20   single  1.343  0.020  1.343
 CYV  C21  O28   double  1.223  0.020  1.223
 CYV  N20  C12   single  1.450  0.020  1.450
 CYV  N20  HN20  single  0.860  0.020  1.020
 CYV  C12  C19   single  1.529  0.020  1.529
 CYV  C12  C5    single  1.528  0.020  1.528
 CYV  C12  H12   single  0.970  0.020  1.090
 CYV  C5   C6    single  1.519  0.020  1.519
 CYV  C5   H51   single  0.970  0.020  1.090
 CYV  C5   H52   single  0.970  0.020  1.090
 CYV  C6   C7    single  1.504  0.020  1.504
 CYV  C6   H61   single  0.970  0.020  1.090
 CYV  C6   H62   single  0.970  0.020  1.090
 CYV  C7   O8    double  1.207  0.020  1.207
 CYV  C7   O11   single  1.326  0.020  1.326
 CYV  O11  C9    single  1.435  0.020  1.435
 CYV  C9   C10   single  1.509  0.020  1.509
 CYV  C9   H91   single  0.970  0.020  1.090
 CYV  C9   H92   single  0.970  0.020  1.090
 CYV  C10  H101  single  0.970  0.020  1.090
 CYV  C10  H102  single  0.970  0.020  1.090
 CYV  C10  H103  single  0.970  0.020  1.090
 CYV  C19  C13   single  1.522  0.020  1.522
 CYV  C19  H191  single  0.970  0.020  1.090
 CYV  C19  H192  single  0.970  0.020  1.090
 CYV  C13  C17   single  1.522  0.020  1.522
 CYV  C13  C14   single  1.529  0.020  1.529
 CYV  C13  H13   single  0.970  0.020  1.090
 CYV  C14  C15   single  1.529  0.020  1.529
 CYV  C14  H141  single  0.970  0.020  1.090
 CYV  C14  H142  single  0.970  0.020  1.090
 CYV  C15  N16   single  1.447  0.020  1.447
 CYV  C15  H151  single  0.970  0.020  1.090
 CYV  C15  H152  single  0.970  0.020  1.090
 CYV  N16  C17   single  1.343  0.020  1.343
 CYV  N16  HN16  single  0.860  0.020  1.020
 CYV  C17  O18   double  1.221  0.020  1.221

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
 CYV  N41   C42  O44   110.28  3.000
 CYV  O44   C42  O43   125.82  3.000
 CYV  N41   C42  O43   123.90  3.000
 CYV  C46   O44  C42   122.57  3.000
 CYV  C47   C46  C48   109.80  3.000
 CYV  C48   C46  C49   109.58  3.000
 CYV  C47   C46  C49   112.15  3.000
 CYV  C48   C46  O44   103.00  3.000
 CYV  C47   C46  O44   110.62  3.000
 CYV  C49   C46  O44   111.30  3.000
 CYV  H493  C49  H492  107.91  3.000
 CYV  H493  C49  H491  108.79  3.000
 CYV  H492  C49  H491  107.48  3.000
 CYV  H493  C49  C46   112.58  3.000
 CYV  H492  C49  C46   109.04  3.000
 CYV  H491  C49  C46   110.87  3.000
 CYV  H483  C48  H482  107.84  3.000
 CYV  H483  C48  H481  108.46  3.000
 CYV  H482  C48  H481  107.78  3.000
 CYV  H483  C48  C46   111.33  3.000
 CYV  H482  C48  C46   109.78  3.000
 CYV  H481  C48  C46   111.52  3.000
 CYV  H473  C47  H472  107.53  3.000
 CYV  H473  C47  H471  108.74  3.000
 CYV  H472  C47  H471  107.78  3.000
 CYV  H473  C47  C46   110.72  3.000
 CYV  H472  C47  C46   109.34  3.000
 CYV  H471  C47  C46   112.57  3.000
 CYV  HN41  N41  C39   117.85  3.000
 CYV  HN41  N41  C42   119.99  3.000
 CYV  C39   N41  C42   121.96  3.000
 CYV  H39   C39  C37   109.01  3.000
 CYV  H39   C39  C40   107.66  3.000
 CYV  C37   C39  C40   109.34  3.000
 CYV  H39   C39  N41   109.36  3.000
 CYV  C37   C39  N41   108.46  3.000
 CYV  C40   C39  N41   112.95  3.000
 CYV  H402  C40  H401  106.84  3.000
 CYV  H402  C40  O45   112.18  3.000
 CYV  H401  C40  O45   112.13  3.000
 CYV  H402  C40  C39   108.30  3.000
 CYV  H401  C40  C39   108.96  3.000
 CYV  O45   C40  C39   108.32  3.000
 CYV  HO45  O45  C40   108.47  3.000
 CYV  N36   C37  O38   123.91  3.000
 CYV  N36   C37  C39   113.81  3.000
 CYV  O38   C37  C39   122.27  3.000
 CYV  HN36  N36  C32   117.52  3.000
 CYV  HN36  N36  C37   117.73  3.000
 CYV  C32   N36  C37   123.33  3.000
 CYV  H32   C32  C30   106.52  3.000
 CYV  H32   C32  C33   107.40  3.000
 CYV  C30   C32  C33   112.36  3.000
 CYV  H32   C32  N36   108.02  3.000
 CYV  C33   C32  N36   111.59  3.000
 CYV  C30   C32  N36   110.66  3.000
 CYV  H33   C33  C34   107.96  3.000
 CYV  H33   C33  C35   107.24  3.000
 CYV  C34   C33  C35   111.51  3.000
 CYV  H33   C33  C32   106.60  3.000
 CYV  C35   C33  C32   110.59  3.000
 CYV  C34   C33  C32   112.62  3.000
 CYV  H353  C35  H352  107.87  3.000
 CYV  H353  C35  H351  107.88  3.000
 CYV  H352  C35  H351  107.69  3.000
 CYV  H353  C35  C33   111.15  3.000
 CYV  H352  C35  C33   110.38  3.000
 CYV  H351  C35  C33   111.72  3.000
 CYV  H343  C34  H342  106.82  3.000
 CYV  H343  C34  H341  107.60  3.000
 CYV  H342  C34  H341  107.18  3.000
 CYV  H343  C34  C33   112.30  3.000
 CYV  H342  C34  C33   110.06  3.000
 CYV  H341  C34  C33   112.59  3.000
 CYV  C29   C30  O31   122.83  3.000
 CYV  O31   C30  C32   121.35  3.000
 CYV  C29   C30  C32   115.82  3.000
 CYV  H292  C29  H291  105.39  3.000
 CYV  H292  C29  C22   109.69  3.000
 CYV  H291  C29  C22   111.16  3.000
 CYV  H292  C29  C30   106.28  3.000
 CYV  H291  C29  C30   109.55  3.000
 CYV  C22   C29  C30   114.28  3.000
 CYV  H22   C22  C21   109.42  3.000
 CYV  H22   C22  C23   108.36  3.000
 CYV  C21   C22  C23   109.67  3.000
 CYV  H22   C22  C29   108.36  3.000
 CYV  C21   C22  C29   108.39  3.000
 CYV  C23   C22  C29   112.60  3.000
 CYV  H232  C23  H231  106.31  3.000
 CYV  H232  C23  C24   109.43  3.000
 CYV  H231  C23  C24   111.02  3.000
 CYV  H232  C23  C22   108.85  3.000
 CYV  H231  C23  C22   108.81  3.000
 CYV  C24   C23  C22   112.23  3.000
 CYV  H24   C24  C25   117.82  3.000
 CYV  H24   C24  C23   115.84  3.000
 CYV  C25   C24  C23   126.29  3.000
 CYV  C27   C25  C26   114.45  3.000
 CYV  C27   C25  C24   121.44  3.000
 CYV  C26   C25  C24   124.11  3.000
 CYV  H263  C26  H262  107.59  3.000
 CYV  H263  C26  H261  107.94  3.000
 CYV  H262  C26  H261  106.21  3.000
 CYV  H263  C26  C25   113.85  3.000
 CYV  H262  C26  C25   110.27  3.000
 CYV  H261  C26  C25   110.65  3.000
 CYV  H273  C27  H272  106.37  3.000
 CYV  H273  C27  H271  108.12  3.000
 CYV  H272  C27  H271  107.83  3.000
 CYV  H273  C27  C25   110.89  3.000
 CYV  H272  C27  C25   110.85  3.000
 CYV  H271  C27  C25   112.52  3.000
 CYV  N20   C21  O28   123.90  3.000
 CYV  O28   C21  C22   121.43  3.000
 CYV  N20   C21  C22   114.66  3.000
 CYV  HN20  N20  C12   116.48  3.000
 CYV  HN20  N20  C21   117.66  3.000
 CYV  C12   N20  C21   125.79  3.000
 CYV  H12   C12  C19   109.35  3.000
 CYV  H12   C12  C5    109.41  3.000
 CYV  C19   C12  C5    110.89  3.000
 CYV  H12   C12  N20   107.10  3.000
 CYV  C5    C12  N20   109.95  3.000
 CYV  C19   C12  N20   110.07  3.000
 CYV  H52   C5   H51   106.51  3.000
 CYV  H52   C5   C6    110.26  3.000
 CYV  H51   C5   C6    109.91  3.000
 CYV  H52   C5   C12   109.17  3.000
 CYV  H51   C5   C12   108.45  3.000
 CYV  C6    C5   C12   112.36  3.000
 CYV  H62   C6   H61   105.43  3.000
 CYV  H62   C6   C7    108.88  3.000
 CYV  H61   C6   C7    107.39  3.000
 CYV  H62   C6   C5    110.67  3.000
 CYV  H61   C6   C5    110.72  3.000
 CYV  C7    C6   C5    113.40  3.000
 CYV  O8    C7   O11   123.41  3.000
 CYV  O11   C7   C6    111.39  3.000
 CYV  O8    C7   C6    125.19  3.000
 CYV  C9    O11  C7    118.21  3.000
 CYV  H92   C9   H91   107.82  3.000
 CYV  H92   C9   C10   110.73  3.000
 CYV  H91   C9   C10   110.91  3.000
 CYV  H92   C9   O11   109.73  3.000
 CYV  H91   C9   O11   109.72  3.000
 CYV  C10   C9   O11   107.92  3.000
 CYV  H103  C10  H102  108.68  3.000
 CYV  H103  C10  H101  107.88  3.000
 CYV  H102  C10  H101  107.77  3.000
 CYV  H103  C10  C9    111.77  3.000
 CYV  H102  C10  C9    111.59  3.000
 CYV  H101  C10  C9    109.01  3.000
 CYV  H192  C19  H191  105.99  3.000
 CYV  H192  C19  C13   109.66  3.000
 CYV  H191  C19  C13   108.57  3.000
 CYV  H192  C19  C12   109.20  3.000
 CYV  H191  C19  C12   108.44  3.000
 CYV  C13   C19  C12   114.63  3.000
 CYV  H13   C13  C17   106.56  3.000
 CYV  H13   C13  C14   108.87  3.000
 CYV  C17   C13  C14   102.82  3.000
 CYV  H13   C13  C19   109.32  3.000
 CYV  C14   C13  C19   114.54  3.000
 CYV  C17   C13  C19   114.26  3.000
 CYV  H142  C14  H141  107.79  3.000
 CYV  H142  C14  C15   109.84  3.000
 CYV  H141  C14  C15   112.48  3.000
 CYV  H142  C14  C13   109.66  3.000
 CYV  H141  C14  C13   113.15  3.000
 CYV  C15   C14  C13   103.87  3.000
 CYV  H152  C15  H151  107.92  3.000
 CYV  H152  C15  N16   111.11  3.000
 CYV  H151  C15  N16   111.29  3.000
 CYV  H152  C15  C14   112.86  3.000
 CYV  H151  C15  C14   111.68  3.000
 CYV  N16   C15  C14   101.98  3.000
 CYV  HN16  N16  C17   122.07  3.000
 CYV  HN16  N16  C15   122.74  3.000
 CYV  C17   N16  C15   114.70  3.000
 CYV  O18   C17  N16   125.76  3.000
 CYV  O18   C17  C13   126.84  3.000
 CYV  N16   C17  C13   107.40  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
 CYV  CONST_01  C15   N16  C17  C13     0.00   0.0  0
 CYV  CONST_02  O18   C17  N16  C15   180.00   0.0  0
 CYV  CONST_03  HN16  N16  C17  C13   180.00   0.0  0
 CYV  CONST_04  C32   N36  C37  C39   180.00   0.0  0
 CYV  CONST_05  C32   N36  C37  O38     0.00   0.0  0
 CYV  CONST_06  C12   N20  C21  C22   180.00   0.0  0
 CYV  CONST_07  C12   N20  C21  O28     0.00   0.0  0
 CYV  CONST_08  HN36  N36  C37  C39     0.00   0.0  0
 CYV  CONST_09  HN20  N20  C21  C22     0.00   0.0  0
 CYV  Var_01    N16   C15  C14  C13   -28.81  30.0  1
 CYV  Var_02    C17   N16  C15  C14    19.25  30.0  1
 CYV  Var_03    C26   C25  C24  C23     1.42   0.0  2
 CYV  Var_04    C39   N41  C42  O43     1.88  30.0  2
 CYV  Var_05    C49   C46  O44  C42    63.38  30.0  3
 CYV  Var_06    N41   C42  O44  C46   175.70  30.0  1
 CYV  Var_07    C22   C29  C30  C32  -163.63  30.0  3
 CYV  Var_08    C25   C24  C23  C22    82.82  30.0  3
 CYV  Var_09    C7    C6   C5   C12  -176.95  30.0  3
 CYV  Var_10    O8    C7   C6   C5      7.69  30.0  3
 CYV  Var_11    C10   C9   O11  C7    177.17  30.0  3
 CYV  Var_12    H491  C49  C46  O44    52.81  30.0  3
 CYV  Var_13    H471  C47  C46  O44    69.07  30.0  3
 CYV  Var_14    H481  C48  C46  O44    60.16  30.0  3
 CYV  Var_15    H341  C34  C33  C32    56.67  30.0  3
 CYV  Var_16    H351  C35  C33  C32    63.24  30.0  3
 CYV  Var_17    H261  C26  C25  C24   121.46  30.0  3
 CYV  Var_18    H271  C27  C25  C24    -1.48  30.0  3
 CYV  Var_19    H101  C10  C9   O11  -179.67  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
 CYV  chir_01  C39  N41  C40  C37  negativ
 CYV  chir_02  C32  N36  C30  C33  positiv
 CYV  chir_03  C22  C29  C23  C21  negativ
 CYV  chir_04  C12  N20  C19  C5   negativ
 CYV  chir_05  C13  C14  C17  C19  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
 CYV  plan-1  C39   0.020
 CYV  plan-1  C37   0.020
 CYV  plan-1  O38   0.020
 CYV  plan-1  N36   0.020
 CYV  plan-1  C32   0.020
 CYV  plan-1  HN36  0.020
 CYV  plan-2  C23   0.020
 CYV  plan-2  C24   0.020
 CYV  plan-2  C25   0.020
 CYV  plan-2  C26   0.020
 CYV  plan-2  C27   0.020
 CYV  plan-2  H24   0.020
 CYV  plan-3  C6    0.020
 CYV  plan-3  C7    0.020
 CYV  plan-3  O11   0.020
 CYV  plan-3  O8    0.020
 CYV  plan-4  C22   0.020
 CYV  plan-4  C21   0.020
 CYV  plan-4  O28   0.020
 CYV  plan-4  N20   0.020
 CYV  plan-4  C12   0.020
 CYV  plan-4  HN20  0.020
 CYV  plan-5  C32   0.020
 CYV  plan-5  C30   0.020
 CYV  plan-5  O31   0.020
 CYV  plan-5  C29   0.020
 CYV  plan-6  C13   0.020
 CYV  plan-6  C15   0.020
 CYV  plan-6  N16   0.020
 CYV  plan-6  C17   0.020
 CYV  plan-6  O18   0.020
 CYV  plan-6  HN16  0.020
 CYV  plan-7  O43   0.020
 CYV  plan-7  C42   0.020
 CYV  plan-7  O44   0.020
 CYV  plan-7  N41   0.020

