# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 22:19:02 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[C@H]([C@@H](CC)N(O)C=O)C(=O)NCNC(=O)c1oc(cc1)c2ccc(C(=O)N[C@@H](CC(O)=O)C(O)=O)c(OCC)c2
#
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
 EVV  EVV  'N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid'  ligand  83  45  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EVV
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
 EVV  C17  C  CH1    0  -0.374   5.9118  -0.4186   0.6605
 EVV  C21  C  CH2    0  -0.473   6.2723   0.2739   3.1023
 EVV  C24  C  CH3    0  -0.659   5.6774   0.8725   4.3688
 EVV  C01  C  CH3    0  -0.662   8.8634  -5.8370  -1.0906
 EVV  C05  C  CH2    0  -0.420   8.2899  -4.4525  -1.3597
 EVV  C08  C  CH2    0  -0.407   7.6840  -3.8146  -0.1161
 EVV  C11  C  CH2    0  -0.423   7.0952  -2.4331  -0.3763
 EVV  C14  C  CH2    0  -0.424   6.4711  -1.8263   0.8758
 EVV  C19  C  CH1    0  -0.063   5.2828   0.1767   1.9384
 EVV  N28  N  NT     0  -0.147   4.6767   1.4708   1.6605
 EVV  O29  O  OH1    0  -0.549   3.3372   1.4266   1.3538
 EVV  C31  C  C1     0   0.219   5.2878   2.6481   1.5652
 EVV  O33  O  O      0  -0.504   4.6992   3.6810   1.2673
 EVV  C34  C  C      0   0.588   4.8591  -0.4599  -0.4360
 EVV  O35  O  O      0  -0.489   3.9302  -1.2531  -0.4054
 EVV  N36  N  NH1    0  -0.630   5.0283   0.4157  -1.4420
 EVV  C38  C  CH2    0  -0.182   4.0662   0.5377  -2.5079
 EVV  N41  N  NH1    0  -0.642   2.7991   1.0689  -2.0776
 EVV  C43  C  C      0   0.479   2.6808   2.3599  -1.7062
 EVV  O44  O  O      0  -0.468   3.5504   3.1980  -1.8871
 EVV  C45  C  CR5    0   0.221   1.4164   2.7363  -1.0626
 EVV  C46  C  CR15   0  -0.303   1.0136   3.9206  -0.5288
 EVV  C48  C  CR15   0  -0.368  -0.3022   3.7100  -0.0482
 EVV  C50  C  CR5    0   0.413  -0.6117   2.4081  -0.3237
 EVV  O51  O  O      0  -0.444   0.4321   1.8198  -0.9351
 EVV  C52  C  CR6    0   0.029  -1.7971   1.6034  -0.0799
 EVV  C53  C  CR16   0  -0.344  -2.9872   2.2252   0.2871
 EVV  C55  C  CR16   0  -0.226  -4.1135   1.4538   0.5205
 EVV  C57  C  CR6    0  -0.194  -4.0796   0.0707   0.4095
 EVV  C58  C  C      0   0.522  -5.3012  -0.7212   0.7646
 EVV  O59  O  O      0  -0.501  -5.2986  -1.5242   1.6888
 EVV  N60  N  NH1    0  -0.601  -6.3823  -0.4071   0.0522
 EVV  C62  C  CH1    0  -0.158  -7.6940  -0.9411   0.3372
 EVV  C64  C  CH2    0  -0.620  -8.7316  -0.1042  -0.3993
 EVV  C67  C  C      0   0.410  -8.7487   1.3915  -0.0212
 EVV  O68  O  O      0  -0.603  -8.4205   1.6917   1.1426
 EVV  O70  O  OC    -1  -0.624  -9.1285   2.1796  -0.9120
 EVV  C71  C  C      0   0.408  -7.8378  -2.4301  -0.0529
 EVV  O72  O  O      0  -0.598  -7.0555  -2.8856  -0.9035
 EVV  O74  O  OC    -1  -0.627  -8.7771  -3.0323   0.5093
 EVV  C75  C  CR6    0   0.416  -2.8839  -0.5558   0.0339
 EVV  O76  O  O2     0  -0.453  -2.9232  -1.8892  -0.0853
 EVV  C77  C  CH2    0  -0.196  -1.7622  -2.5867  -0.5199
 EVV  C80  C  CH3    0  -0.677  -2.1035  -4.0547  -0.6014
 EVV  C84  C  CR16   0  -0.449  -1.7517   0.2128  -0.2143
 EVV  H1   H  HCH1   0   0.257   6.7354   0.2383   0.3558
 EVV  H2   H  HCH2   0   0.238   7.1702   0.8195   2.7985
 EVV  H3   H  HCH2   0   0.263   6.6063  -0.7386   3.3267
 EVV  H4   H  HCH3   0   0.227   5.4213   1.9258   4.2596
 EVV  H5   H  HCH3   0   0.229   4.7724   0.3399   4.6645
 EVV  H6   H  HCH3   0   0.241   6.3897   0.7952   5.1896
 EVV  H7   H  HCH3   0   0.216   8.0957  -6.5112  -0.7056
 EVV  H8   H  HCH3   0   0.226   9.2730  -6.2859  -1.9962
 EVV  H9   H  HCH3   0   0.216   9.6650  -5.7954  -0.3510
 EVV  H10  H  HCH2   0   0.211   9.0740  -3.8005  -1.7571
 EVV  H11  H  HCH2   0   0.212   7.5262  -4.5193  -2.1408
 EVV  H12  H  HCH2   0   0.209   6.9020  -4.4704   0.2828
 EVV  H13  H  HCH2   0   0.210   8.4481  -3.7434   0.6657
 EVV  H14  H  HCH2   0   0.215   7.8810  -1.7683  -0.7514
 EVV  H15  H  HCH2   0   0.222   6.3527  -2.5126  -1.1759
 EVV  H16  H  HCH2   0   0.240   7.2355  -1.7904   1.6538
 EVV  H17  H  HCH2   0   0.228   5.6749  -2.4766   1.2502
 EVV  H18  H  HCH1   0   0.280   4.4587  -0.4661   2.2595
 EVV  H19  H  HOH1   0   0.471   3.1096   2.3571   1.1791
 EVV  H20  H  H      0   0.228   6.3588   2.5975   1.7943
 EVV  H21  H  HNH1   0   0.406   5.7616   1.1023  -1.3815
 EVV  H22  H  HCH2   0   0.278   4.4989   1.1762  -3.2732
 EVV  H23  H  HCH2   0   0.276   3.8763  -0.4365  -2.9533
 EVV  H24  H  HNH1   0   0.404   2.1136   0.4003  -1.7645
 EVV  H25  H  HCR5   0   0.280   1.5885   4.8310  -0.4843
 EVV  H26  H  HCR5   0   0.276  -0.9310   4.4296   0.4500
 EVV  H27  H  HCR6   0   0.258  -3.0457   3.3014   0.3777
 EVV  H28  H  HCR6   0   0.267  -5.0408   1.9362   0.8059
 EVV  H29  H  HNH1   0   0.392  -6.2702   0.2071  -0.7382
 EVV  H30  H  HCH1   0   0.217  -7.8736  -0.8445   1.4104
 EVV  H31  H  HCH2   0   0.216  -8.5997  -0.2143  -1.4808
 EVV  H32  H  HCH2   0   0.246  -9.7199  -0.5176  -0.1747
 EVV  H35  H  HCH2   0   0.227  -1.4429  -2.2154  -1.4994
 EVV  H36  H  HCH2   0   0.228  -0.9383  -2.4228   0.1825
 EVV  H37  H  HCH3   0   0.236  -2.4013  -4.4506   0.3693
 EVV  H38  H  HCH3   0   0.236  -2.9076  -4.2370  -1.3142
 EVV  H39  H  HCH3   0   0.237  -1.2270  -4.6097  -0.9348
 EVV  H40  H  HCR6   0   0.283  -0.8256  -0.2620  -0.5049

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
 EVV  O68  C67  deloc     1.246  0.020  1.246
 EVV  O70  C67  deloc     1.249  0.020  1.249
 EVV  C67  C64  single    1.543  0.020  1.543
 EVV  C64  C62  single    1.523  0.020  1.523
 EVV  C77  C80  single    1.509  0.020  1.509
 EVV  C77  O76  single    1.422  0.020  1.422
 EVV  C62  N60  single    1.445  0.020  1.445
 EVV  C62  C71  single    1.546  0.020  1.546
 EVV  O72  C71  deloc     1.242  0.020  1.242
 EVV  O76  C75  single    1.339  0.020  1.339
 EVV  N60  C58  single    1.332  0.020  1.332
 EVV  C71  O74  deloc     1.249  0.020  1.249
 EVV  C58  O59  double    1.224  0.020  1.224
 EVV  C58  C57  single    1.498  0.020  1.498
 EVV  C75  C57  aromatic  1.401  0.020  1.401
 EVV  C75  C84  aromatic  1.391  0.020  1.391
 EVV  C57  C55  aromatic  1.388  0.020  1.388
 EVV  C84  C52  aromatic  1.398  0.020  1.398
 EVV  C55  C53  aromatic  1.385  0.020  1.385
 EVV  C52  C53  aromatic  1.392  0.020  1.392
 EVV  C52  C50  single    1.453  0.020  1.453
 EVV  C48  C50  aromatic  1.366  0.020  1.366
 EVV  C48  C46  aromatic  1.417  0.020  1.417
 EVV  C50  O51  aromatic  1.345  0.020  1.345
 EVV  C46  C45  aromatic  1.360  0.020  1.360
 EVV  O51  C45  aromatic  1.351  0.020  1.351
 EVV  C45  C43  single    1.468  0.020  1.468
 EVV  C01  C05  single    1.523  0.020  1.523
 EVV  C05  C08  single    1.523  0.020  1.523
 EVV  C43  N41  single    1.349  0.020  1.349
 EVV  C43  O44  double    1.221  0.020  1.221
 EVV  C08  C11  single    1.524  0.020  1.524
 EVV  N41  C38  single    1.440  0.020  1.440
 EVV  C11  C14  single    1.525  0.020  1.525
 EVV  O35  C34  double    1.222  0.020  1.222
 EVV  C38  N36  single    1.441  0.020  1.441
 EVV  C14  C17  single    1.530  0.020  1.530
 EVV  C34  N36  single    1.344  0.020  1.344
 EVV  C34  C17  single    1.521  0.020  1.521
 EVV  C17  C19  single    1.544  0.020  1.544
 EVV  C19  C21  single    1.531  0.020  1.531
 EVV  C19  N28  single    1.456  0.020  1.456
 EVV  C21  C24  single    1.522  0.020  1.522
 EVV  C31  N28  single    1.330  0.020  1.330
 EVV  C31  O33  double    1.226  0.020  1.226
 EVV  N28  O29  single    1.375  0.020  1.375
 EVV  C17  H1   single    0.970  0.020  1.090
 EVV  C21  H2   single    0.970  0.020  1.090
 EVV  C21  H3   single    0.970  0.020  1.090
 EVV  C24  H4   single    0.970  0.020  1.090
 EVV  C24  H5   single    0.970  0.020  1.090
 EVV  C24  H6   single    0.970  0.020  1.090
 EVV  C01  H7   single    0.970  0.020  1.090
 EVV  C01  H8   single    0.970  0.020  1.090
 EVV  C01  H9   single    0.970  0.020  1.090
 EVV  C05  H10  single    0.970  0.020  1.090
 EVV  C05  H11  single    0.970  0.020  1.090
 EVV  C08  H12  single    0.970  0.020  1.090
 EVV  C08  H13  single    0.970  0.020  1.090
 EVV  C11  H14  single    0.970  0.020  1.090
 EVV  C11  H15  single    0.970  0.020  1.090
 EVV  C14  H16  single    0.970  0.020  1.090
 EVV  C14  H17  single    0.970  0.020  1.090
 EVV  C19  H18  single    0.970  0.020  1.090
 EVV  O29  H19  single    0.850  0.020  0.980
 EVV  C31  H20  single    0.930  0.020  1.080
 EVV  N36  H21  single    0.860  0.020  1.020
 EVV  C38  H22  single    0.970  0.020  1.090
 EVV  C38  H23  single    0.970  0.020  1.090
 EVV  N41  H24  single    0.890  0.020  1.040
 EVV  C46  H25  single    0.930  0.020  1.080
 EVV  C48  H26  single    0.930  0.020  1.080
 EVV  C53  H27  single    0.930  0.020  1.080
 EVV  C55  H28  single    0.930  0.020  1.080
 EVV  N60  H29  single    0.860  0.020  1.020
 EVV  C62  H30  single    0.970  0.020  1.090
 EVV  C64  H31  single    0.970  0.020  1.090
 EVV  C64  H32  single    0.970  0.020  1.090
 EVV  C77  H35  single    0.970  0.020  1.090
 EVV  C77  H36  single    0.970  0.020  1.090
 EVV  C80  H37  single    0.970  0.020  1.090
 EVV  C80  H38  single    0.970  0.020  1.090
 EVV  C80  H39  single    0.970  0.020  1.090
 EVV  C84  H40  single    0.930  0.020  1.080

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
 EVV  H1   C17  C34  109.62  3.000
 EVV  H1   C17  C19  107.76  3.000
 EVV  C34  C17  C19  108.98  3.000
 EVV  H1   C17  C14  108.40  3.000
 EVV  C19  C17  C14  112.79  3.000
 EVV  C34  C17  C14  109.24  3.000
 EVV  H3   C21  H2   105.62  3.000
 EVV  H3   C21  C19  107.20  3.000
 EVV  H2   C21  C19  110.56  3.000
 EVV  H3   C21  C24  108.30  3.000
 EVV  H2   C21  C24  110.84  3.000
 EVV  C19  C21  C24  113.89  3.000
 EVV  H6   C24  H5   107.67  3.000
 EVV  H6   C24  H4   107.32  3.000
 EVV  H5   C24  H4   107.70  3.000
 EVV  H6   C24  C21  110.09  3.000
 EVV  H5   C24  C21  110.97  3.000
 EVV  H4   C24  C21  112.88  3.000
 EVV  H9   C01  H8   107.61  3.000
 EVV  H9   C01  H7   107.52  3.000
 EVV  H8   C01  H7   107.62  3.000
 EVV  H9   C01  C05  111.21  3.000
 EVV  H8   C01  C05  111.65  3.000
 EVV  H7   C01  C05  111.04  3.000
 EVV  H11  C05  H10  106.09  3.000
 EVV  H11  C05  C08  109.31  3.000
 EVV  H10  C05  C08  109.38  3.000
 EVV  H11  C05  C01  109.48  3.000
 EVV  H10  C05  C01  109.63  3.000
 EVV  C08  C05  C01  112.73  3.000
 EVV  H13  C08  H12  106.08  3.000
 EVV  H13  C08  C11  109.42  3.000
 EVV  H12  C08  C11  109.21  3.000
 EVV  H13  C08  C05  109.41  3.000
 EVV  H12  C08  C05  109.29  3.000
 EVV  C11  C08  C05  113.19  3.000
 EVV  H15  C11  H14  106.30  3.000
 EVV  H15  C11  C14  110.56  3.000
 EVV  H14  C11  C14  109.47  3.000
 EVV  H15  C11  C08  108.73  3.000
 EVV  H14  C11  C08  109.36  3.000
 EVV  C14  C11  C08  112.24  3.000
 EVV  H17  C14  H16  106.58  3.000
 EVV  H17  C14  C11  110.02  3.000
 EVV  H16  C14  C11  108.16  3.000
 EVV  H17  C14  C17  109.21  3.000
 EVV  H16  C14  C17  109.03  3.000
 EVV  C11  C14  C17  113.59  3.000
 EVV  H18  C19  N28  105.36  3.000
 EVV  H18  C19  C21  107.53  3.000
 EVV  N28  C19  C21  110.97  3.000
 EVV  H18  C19  C17  108.88  3.000
 EVV  N28  C19  C17  110.76  3.000
 EVV  C21  C19  C17  112.99  3.000
 EVV  C31  N28  O29  117.39  3.000
 EVV  O29  N28  C19  114.82  3.000
 EVV  C31  N28  C19  127.54  3.000
 EVV  H19  O29  N28  103.72  3.000
 EVV  H20  C31  O33  123.97  3.000
 EVV  H20  C31  N28  113.14  3.000
 EVV  O33  C31  N28  122.88  3.000
 EVV  N36  C34  O35  122.49  3.000
 EVV  N36  C34  C17  115.77  3.000
 EVV  O35  C34  C17  121.73  3.000
 EVV  H21  N36  C38  118.24  3.000
 EVV  H21  N36  C34  119.41  3.000
 EVV  C38  N36  C34  121.64  3.000
 EVV  H23  C38  H22  107.90  3.000
 EVV  H23  C38  N41  107.41  3.000
 EVV  H22  C38  N41  110.13  3.000
 EVV  H23  C38  N36  110.09  3.000
 EVV  H22  C38  N36  107.74  3.000
 EVV  N41  C38  N36  113.43  3.000
 EVV  H24  N41  C43  119.34  3.000
 EVV  H24  N41  C38  116.55  3.000
 EVV  C43  N41  C38  120.85  3.000
 EVV  C45  C43  O44  120.16  3.000
 EVV  O44  C43  N41  123.62  3.000
 EVV  C45  C43  N41  116.22  3.000
 EVV  O51  C45  C46  109.75  3.000
 EVV  O51  C45  C43  119.67  3.000
 EVV  C46  C45  C43  130.58  3.000
 EVV  H25  C46  C48  127.38  3.000
 EVV  H25  C46  C45  126.43  3.000
 EVV  C48  C46  C45  106.19  3.000
 EVV  H26  C48  C50  126.68  3.000
 EVV  H26  C48  C46  126.83  3.000
 EVV  C50  C48  C46  106.48  3.000
 EVV  C52  C50  O51  117.84  3.000
 EVV  O51  C50  C48  109.43  3.000
 EVV  C52  C50  C48  132.73  3.000
 EVV  C50  O51  C45  108.16  3.000
 EVV  C84  C52  C53  119.83  3.000
 EVV  C53  C52  C50  119.62  3.000
 EVV  C84  C52  C50  120.55  3.000
 EVV  H27  C53  C55  119.75  3.000
 EVV  H27  C53  C52  120.85  3.000
 EVV  C55  C53  C52  119.40  3.000
 EVV  H28  C55  C57  119.05  3.000
 EVV  H28  C55  C53  119.50  3.000
 EVV  C57  C55  C53  121.45  3.000
 EVV  C75  C57  C58  121.52  3.000
 EVV  C75  C57  C55  119.20  3.000
 EVV  C58  C57  C55  119.20  3.000
 EVV  N60  C58  O59  124.05  3.000
 EVV  O59  C58  C57  121.59  3.000
 EVV  N60  C58  C57  114.22  3.000
 EVV  H29  N60  C62  118.76  3.000
 EVV  H29  N60  C58  118.24  3.000
 EVV  C62  N60  C58  122.97  3.000
 EVV  H30  C62  C71  108.53  3.000
 EVV  H30  C62  C64  108.33  3.000
 EVV  C71  C62  C64  110.12  3.000
 EVV  H30  C62  N60  108.08  3.000
 EVV  C71  C62  N60  113.00  3.000
 EVV  C64  C62  N60  108.67  3.000
 EVV  H32  C64  H31  105.87  3.000
 EVV  H32  C64  C67  107.81  3.000
 EVV  H31  C64  C67  109.92  3.000
 EVV  H32  C64  C62  107.96  3.000
 EVV  H31  C64  C62  109.90  3.000
 EVV  C67  C64  C62  114.95  3.000
 EVV  O70  C67  O68  126.47  3.000
 EVV  O70  C67  C64  116.13  3.000
 EVV  O68  C67  C64  117.36  3.000
 EVV  O74  C71  O72  127.22  3.000
 EVV  O74  C71  C62  114.87  3.000
 EVV  O72  C71  C62  117.86  3.000
 EVV  C84  C75  O76  123.93  3.000
 EVV  C84  C75  C57  119.70  3.000
 EVV  O76  C75  C57  116.36  3.000
 EVV  C77  O76  C75  119.43  3.000
 EVV  H36  C77  H35  107.67  3.000
 EVV  H36  C77  C80  110.51  3.000
 EVV  H35  C77  C80  110.33  3.000
 EVV  H36  C77  O76  110.16  3.000
 EVV  H35  C77  O76  110.19  3.000
 EVV  C80  C77  O76  107.99  3.000
 EVV  H39  C80  H38  107.95  3.000
 EVV  H39  C80  H37  107.90  3.000
 EVV  H38  C80  H37  108.67  3.000
 EVV  H39  C80  C77  109.27  3.000
 EVV  H38  C80  C77  111.40  3.000
 EVV  H37  C80  C77  111.53  3.000
 EVV  H40  C84  C75  120.19  3.000
 EVV  H40  C84  C52  119.39  3.000
 EVV  C75  C84  C52  120.41  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
 EVV  CONST_01  C50  C48  C46  C45     0.00   0.0  0
 EVV  CONST_02  C52  C50  O51  C45   180.00   0.0  0
 EVV  CONST_03  C48  C50  O51  C45     0.00   0.0  0
 EVV  CONST_04  C52  C50  C48  C46   180.00   0.0  0
 EVV  CONST_05  O51  C50  C48  C46     0.00   0.0  0
 EVV  CONST_06  C50  O51  C45  C46     0.00   0.0  0
 EVV  CONST_07  C84  C52  C50  C48   180.00   0.0  0
 EVV  CONST_08  C53  C52  C50  C48     0.00   0.0  0
 EVV  CONST_09  O51  C45  C46  C48     0.00   0.0  0
 EVV  CONST_10  C75  C84  C52  C50   180.00   0.0  0
 EVV  CONST_11  C55  C53  C52  C50   180.00   0.0  0
 EVV  CONST_12  C84  C52  C50  O51     0.00   0.0  0
 EVV  CONST_13  C53  C52  C50  O51   180.00   0.0  0
 EVV  CONST_14  C57  C75  C84  C52     0.00   0.0  0
 EVV  CONST_15  C57  C55  C53  C52     0.00   0.0  0
 EVV  CONST_16  C75  C57  C55  C53     0.00   0.0  0
 EVV  CONST_17  C75  C84  C52  C53     0.00   0.0  0
 EVV  CONST_18  C84  C75  C57  C55     0.00   0.0  0
 EVV  CONST_19  C84  C52  C53  C55     0.00   0.0  0
 EVV  CONST_20  C48  C46  C45  C43   180.00   0.0  0
 EVV  CONST_21  C50  O51  C45  C43   180.00   0.0  0
 EVV  CONST_22  O76  C75  C84  C52   180.00   0.0  0
 EVV  CONST_23  C58  C57  C55  C53   180.00   0.0  0
 EVV  CONST_24  O76  C75  C57  C55   180.00   0.0  0
 EVV  CONST_25  C84  C75  C57  C58   180.00   0.0  0
 EVV  CONST_26  H26  C48  C46  C45   180.00   0.0  0
 EVV  CONST_27  H40  C84  C52  C50     0.00   0.0  0
 EVV  CONST_28  H27  C53  C52  C50     0.00   0.0  0
 EVV  CONST_29  H25  C46  C48  C50   180.00   0.0  0
 EVV  CONST_30  H28  C55  C53  C52   180.00   0.0  0
 EVV  CONST_31  C45  C43  N41  C38   180.00   0.0  0
 EVV  CONST_32  C62  N60  C58  C57   180.00   0.0  0
 EVV  CONST_33  H24  N41  C43  C45     0.00   0.0  0
 EVV  CONST_34  H29  N60  C58  C57     0.00   0.0  0
 EVV  CONST_35  C38  N36  C34  C17   180.00   0.0  0
 EVV  CONST_36  O33  C31  N28  C19   180.00   0.0  0
 EVV  CONST_37  O33  C31  N28  O29     0.00   0.0  0
 EVV  CONST_38  C38  N36  C34  O35     0.00   0.0  0
 EVV  CONST_39  O44  C43  N41  C38     0.00   0.0  0
 EVV  CONST_40  C62  N60  C58  O59     0.00   0.0  0
 EVV  CONST_41  H21  N36  C34  C17     0.00   0.0  0
 EVV  Var_01    C46  C45  C43  N41   176.77  30.0  1
 EVV  Var_02    N60  C58  C57  C55    58.83  30.0  2
 EVV  Var_03    C84  C75  O76  C77    -1.54  30.0  2
 EVV  Var_04    C80  C77  O76  C75  -178.33  30.0  1
 EVV  Var_05    C08  C11  C14  C17   178.06  30.0  1
 EVV  Var_06    C11  C08  C05  C01  -179.48  30.0  3
 EVV  Var_07    C14  C11  C08  C05   178.89  30.0  3
 EVV  Var_08    N41  C38  N36  C34    67.20  30.0  2
 EVV  Var_09    C43  N41  C38  N36    70.11  30.0  1
 EVV  Var_10    O68  C67  C64  C62   -30.67  30.0  3
 EVV  Var_11    H7   C01  C05  C08    58.67  30.0  3
 EVV  Var_12    H4   C24  C21  C19   -67.36  30.0  3
 EVV  Var_13    H37  C80  C77  O76   -60.89  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
 EVV  chir_01  C17  C14  C34  C19  negativ
 EVV  chir_02  C19  N28  C21  C17  positiv
 EVV  chir_03  C62  C64  N60  C71  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
 EVV  plan-1  C43  0.020
 EVV  plan-1  C45  0.020
 EVV  plan-1  C46  0.020
 EVV  plan-1  C48  0.020
 EVV  plan-1  C50  0.020
 EVV  plan-1  O51  0.020
 EVV  plan-1  C52  0.020
 EVV  plan-1  H25  0.020
 EVV  plan-1  H26  0.020
 EVV  plan-2  C64  0.020
 EVV  plan-2  C67  0.020
 EVV  plan-2  O68  0.020
 EVV  plan-2  O70  0.020
 EVV  plan-3  C62  0.020
 EVV  plan-3  C71  0.020
 EVV  plan-3  O72  0.020
 EVV  plan-3  O74  0.020
 EVV  plan-4  C50  0.020
 EVV  plan-4  C52  0.020
 EVV  plan-4  C53  0.020
 EVV  plan-4  C55  0.020
 EVV  plan-4  C57  0.020
 EVV  plan-4  C58  0.020
 EVV  plan-4  C75  0.020
 EVV  plan-4  O76  0.020
 EVV  plan-4  C84  0.020
 EVV  plan-4  H27  0.020
 EVV  plan-4  H28  0.020
 EVV  plan-4  H40  0.020
 EVV  plan-5  C19  0.020
 EVV  plan-5  N28  0.020
 EVV  plan-5  O29  0.020
 EVV  plan-5  C31  0.020
 EVV  plan-5  O33  0.020
 EVV  plan-5  H20  0.020
 EVV  plan-6  C17  0.020
 EVV  plan-6  C34  0.020
 EVV  plan-6  O35  0.020
 EVV  plan-6  N36  0.020
 EVV  plan-6  C38  0.020
 EVV  plan-6  H21  0.020
 EVV  plan-7  C38  0.020
 EVV  plan-7  N41  0.020
 EVV  plan-7  C43  0.020
 EVV  plan-7  O44  0.020
 EVV  plan-7  C45  0.020
 EVV  plan-7  H24  0.020
 EVV  plan-8  C57  0.020
 EVV  plan-8  C58  0.020
 EVV  plan-8  O59  0.020
 EVV  plan-8  N60  0.020
 EVV  plan-8  C62  0.020
 EVV  plan-8  H29  0.020

