# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 19:11:20 2021
#   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  85  45  .  2021-08-08  2022-11-17
;
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  -0.379   9.1105  14.4742   -3.9679
 EVV  C21  C  CH2   0  -0.433   7.1095  14.9906   -2.4550
 EVV  C24  C  CH3   0  -0.668   6.5305  15.9020   -1.3830
 EVV  C01  C  CH3   0  -0.661   7.7795  12.4773   -9.9263
 EVV  C05  C  CH2   0  -0.419   8.6858  12.6534   -8.7166
 EVV  C08  C  CH2   0  -0.405   8.0125  13.3953   -7.5694
 EVV  C11  C  CH2   0  -0.429   8.9279  13.5780   -6.3657
 EVV  C14  C  CH2   0  -0.419   8.2670  14.3775   -5.2468
 EVV  C19  C  CH1   0  -0.069   8.4904  15.4334   -2.9399
 EVV  N28  N  NT    0  -0.132   9.3979  15.6305   -1.8326
 EVV  O29  O  OH1   0  -0.557   9.6292  14.5043   -1.0853
 EVV  C31  C  C1    0   0.228   9.9952  16.7649   -1.4786
 EVV  O33  O  O     0  -0.512  10.7465  16.8550   -0.5144
 EVV  C34  C  C     0   0.579  10.5007  14.9642   -4.3313
 EVV  O35  O  O     0  -0.485  10.6934  16.0964   -4.7483
 EVV  N36  N  NH1   0  -0.627  11.4896  14.0608   -4.1924
 EVV  C38  C  CH2   0  -0.183  12.8026  14.2761   -4.7443
 EVV  N41  N  NH1   0  -0.651  12.8369  14.1441   -6.1808
 EVV  C43  C  C     0   0.489  12.7036  12.9386   -6.7686
 EVV  O44  O  O     0  -0.474  12.7089  11.8842   -6.1498
 EVV  C45  C  CR5   0   0.234  12.5413  12.9299   -8.2272
 EVV  C46  C  CR15  0  -0.293  12.4026  11.8878   -9.0892
 EVV  C48  C  CR15  0  -0.358  12.2185  12.4578  -10.3709
 EVV  C50  C  CR5   0   0.417  12.2535  13.8130  -10.2009
 EVV  O51  O  O     0  -0.446  12.4541  14.0968   -8.9008
 EVV  C52  C  CR6   0   0.031  12.1144  14.9276  -11.1210
 EVV  C53  C  CR16  0  -0.321  12.4031  16.2346  -10.7301
 EVV  C55  C  CR16  0  -0.247  12.2650  17.2587  -11.6470
 EVV  C57  C  CR6   0  -0.171  11.8140  17.0339  -12.9433
 EVV  C58  C  C     0   0.546  11.7558  18.2194  -13.8529
 EVV  O59  O  O     0  -0.478  12.5759  19.1192  -13.7443
 EVV  N60  N  NH1   0  -0.636  10.7547  18.2532  -14.7518
 EVV  C62  C  CH1   0  -0.233  10.6639  19.2369  -15.7944
 EVV  C64  C  CH2   0  -0.576  10.4588  18.5551  -17.1464
 EVV  C67  C  C     0   0.556  11.5042  17.5092  -17.4393
 EVV  O68  O  O     0  -0.437  11.2679  16.4385  -17.9392
 EVV  O70  O  OH1   0  -0.586  12.7276  17.9117  -17.1228
 EVV  C71  C  C     0   0.577   9.5773  20.2728  -15.5423
 EVV  O72  O  O     0  -0.436   9.0158  20.8710  -16.4242
 EVV  O74  O  OH1   0  -0.576   9.3600  20.4711  -14.2555
 EVV  C75  C  CR6   0   0.453  11.5174  15.7144  -13.3336
 EVV  O76  O  O2    0  -0.487  11.0748  15.5347  -14.5860
 EVV  C77  C  CH2   0  -0.215  10.9459  14.2320  -15.1521
 EVV  C80  C  CH3   0  -0.691  12.2785  13.6614  -15.5879
 EVV  C84  C  CR16  0  -0.462  11.6813  14.6774  -12.4221
 EVV  H1   H  HCH1  0   0.263   9.1724  13.4732   -3.5281
 EVV  H2   H  HCH2  0   0.248   6.4401  14.9846   -3.3161
 EVV  H3   H  HCH2  0   0.234   7.1535  13.9593   -2.0964
 EVV  H4   H  HCH3  0   0.239   5.5112  15.6021   -1.1406
 EVV  H5   H  HCH3  0   0.228   7.1101  15.8704   -0.4600
 EVV  H6   H  HCH3  0   0.223   6.4970  16.9393   -1.7214
 EVV  H7   H  HCH3  0   0.225   8.2890  11.9480  -10.7322
 EVV  H8   H  HCH3  0   0.215   6.8842  11.9078   -9.6693
 EVV  H9   H  HCH3  0   0.215   7.4541  13.4425  -10.3192
 EVV  H10  H  HCH2  0   0.209   9.0281  11.6748   -8.3658
 EVV  H11  H  HCH2  0   0.217   9.5897  13.1933   -9.0132
 EVV  H12  H  HCH2  0   0.209   7.6777  14.3773   -7.9216
 EVV  H13  H  HCH2  0   0.211   7.1082  12.8573   -7.2647
 EVV  H14  H  HCH2  0   0.217   9.2401  12.5973   -5.9900
 EVV  H15  H  HCH2  0   0.215   9.8415  14.0820   -6.6965
 EVV  H16  H  HCH2  0   0.228   8.0332  15.3841   -5.6077
 EVV  H17  H  HCH2  0   0.244   7.3122  13.9088   -4.9999
 EVV  H18  H  HCH1  0   0.270   8.3979  16.4210   -3.4015
 EVV  H19  H  HOH1  0   0.473  10.2193  14.8019   -0.3726
 EVV  H20  H  H     0   0.219   9.7363  17.5986   -2.1422
 EVV  H21  H  HNH1  0   0.404  11.2469  13.1217   -3.9216
 EVV  H22  H  HCH2  0   0.280  13.4817  13.5603   -4.2884
 EVV  H23  H  HCH2  0   0.279  13.1519  15.2744   -4.4961
 EVV  H24  H  HNH1  0   0.410  12.7444  14.9844   -6.7289
 EVV  H25  H  HCR5  0   0.279  12.4237  10.8404   -8.8374
 EVV  H26  H  HCR5  0   0.273  12.0781  11.9255  -11.2975
 EVV  H27  H  HCR6  0   0.261  12.7468  16.4599   -9.7305
 EVV  H28  H  HCR6  0   0.269  12.5092  18.2684  -11.3458
 EVV  H29  H  HNH1  0   0.412  10.0829  17.5020  -14.7657
 EVV  H30  H  HCH1  0   0.320  11.6017  19.8001  -15.8044
 EVV  H31  H  HCH2  0   0.308  10.4933  19.2985  -17.9463
 EVV  H32  H  HCH2  0   0.287   9.4792  18.0781  -17.1936
 EVV  H33  H  HOH1  0   0.483  13.3729  17.2207  -17.3359
 EVV  H34  H  HOH1  0   0.487   8.6990  21.1700  -14.1339
 EVV  H35  H  HCH2  0   0.260  10.2992  14.3749  -16.0155
 EVV  H36  H  HCH2  0   0.236  10.4220  13.5596  -14.4679
 EVV  H37  H  HCH3  0   0.244  12.1155  12.6931  -16.0616
 EVV  H38  H  HCH3  0   0.239  12.7577  14.3159  -16.3155
 EVV  H39  H  HCH3  0   0.235  12.9658  13.5082  -14.7554
 EVV  H40  H  HCR6  0   0.274  11.4543  13.6604  -12.7084

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  double    1.205  0.020  1.205
 EVV  O70  C67  single    1.326  0.020  1.326
 EVV  C67  C64  single    1.508  0.020  1.508
 EVV  C64  C62  single    1.528  0.020  1.528
 EVV  C77  C80  single    1.514  0.020  1.514
 EVV  C77  O76  single    1.426  0.020  1.426
 EVV  C62  N60  single    1.436  0.020  1.436
 EVV  C62  C71  single    1.522  0.020  1.522
 EVV  O72  C71  double    1.205  0.020  1.205
 EVV  O76  C75  single    1.340  0.020  1.340
 EVV  N60  C58  single    1.346  0.020  1.346
 EVV  C71  O74  single    1.320  0.020  1.320
 EVV  C58  O59  double    1.222  0.020  1.222
 EVV  C58  C57  single    1.495  0.020  1.495
 EVV  C75  C57  aromatic  1.408  0.020  1.408
 EVV  C75  C84  aromatic  1.390  0.020  1.390
 EVV  C57  C55  aromatic  1.391  0.020  1.391
 EVV  C84  C52  aromatic  1.394  0.020  1.394
 EVV  C55  C53  aromatic  1.382  0.020  1.382
 EVV  C52  C53  aromatic  1.394  0.020  1.394
 EVV  C52  C50  single    1.452  0.020  1.452
 EVV  C48  C50  aromatic  1.366  0.020  1.366
 EVV  C48  C46  aromatic  1.415  0.020  1.415
 EVV  C50  O51  aromatic  1.346  0.020  1.346
 EVV  C46  C45  aromatic  1.360  0.020  1.360
 EVV  O51  C45  aromatic  1.350  0.020  1.350
 EVV  C45  C43  single    1.468  0.020  1.468
 EVV  C01  C05  single    1.522  0.020  1.522
 EVV  C05  C08  single    1.523  0.020  1.523
 EVV  C43  N41  single    1.348  0.020  1.348
 EVV  C43  O44  double    1.223  0.020  1.223
 EVV  C08  C11  single    1.523  0.020  1.523
 EVV  N41  C38  single    1.443  0.020  1.443
 EVV  C11  C14  single    1.526  0.020  1.526
 EVV  O35  C34  double    1.222  0.020  1.222
 EVV  C38  N36  single    1.440  0.020  1.440
 EVV  C14  C17  single    1.535  0.020  1.535
 EVV  C34  N36  single    1.347  0.020  1.347
 EVV  C34  C17  single    1.518  0.020  1.518
 EVV  C17  C19  single    1.537  0.020  1.537
 EVV  C19  C21  single    1.529  0.020  1.529
 EVV  C19  N28  single    1.445  0.020  1.445
 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    1.371  0.020  1.371
 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    0.860  0.020  1.020
 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  O70  H33  single    0.850  0.020  0.980
 EVV  O74  H34  single    0.850  0.020  0.980
 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  109.84  3.000
 EVV  H1   C17  C19  108.95  3.000
 EVV  C34  C17  C19  109.16  3.000
 EVV  H1   C17  C14  107.94  3.000
 EVV  C19  C17  C14  112.02  3.000
 EVV  C34  C17  C14  108.91  3.000
 EVV  H3   C21  H2   106.18  3.000
 EVV  H3   C21  C19  109.93  3.000
 EVV  H2   C21  C19  107.79  3.000
 EVV  H3   C21  C24  110.45  3.000
 EVV  H2   C21  C24  109.03  3.000
 EVV  C19  C21  C24  113.18  3.000
 EVV  H6   C24  H5   107.83  3.000
 EVV  H6   C24  H4   107.56  3.000
 EVV  H5   C24  H4   107.51  3.000
 EVV  H6   C24  C21  111.25  3.000
 EVV  H5   C24  C21  112.13  3.000
 EVV  H4   C24  C21  110.36  3.000
 EVV  H9   C01  H8   107.54  3.000
 EVV  H9   C01  H7   107.60  3.000
 EVV  H8   C01  H7   107.69  3.000
 EVV  H9   C01  C05  111.18  3.000
 EVV  H8   C01  C05  111.20  3.000
 EVV  H7   C01  C05  111.43  3.000
 EVV  H11  C05  H10  105.65  3.000
 EVV  H11  C05  C08  109.21  3.000
 EVV  H10  C05  C08  109.41  3.000
 EVV  H11  C05  C01  109.50  3.000
 EVV  H10  C05  C01  109.73  3.000
 EVV  C08  C05  C01  113.07  3.000
 EVV  H13  C08  H12  106.10  3.000
 EVV  H13  C08  C11  109.59  3.000
 EVV  H12  C08  C11  109.28  3.000
 EVV  H13  C08  C05  109.58  3.000
 EVV  H12  C08  C05  109.24  3.000
 EVV  C11  C08  C05  112.83  3.000
 EVV  H15  C11  H14  106.14  3.000
 EVV  H15  C11  C14  109.99  3.000
 EVV  H14  C11  C14  109.94  3.000
 EVV  H15  C11  C08  108.55  3.000
 EVV  H14  C11  C08  109.56  3.000
 EVV  C14  C11  C08  112.46  3.000
 EVV  H17  C14  H16  106.41  3.000
 EVV  H17  C14  C11  108.64  3.000
 EVV  H16  C14  C11  109.43  3.000
 EVV  H17  C14  C17  108.61  3.000
 EVV  H16  C14  C17  109.52  3.000
 EVV  C11  C14  C17  113.95  3.000
 EVV  H18  C19  N28  104.67  3.000
 EVV  H18  C19  C21  108.59  3.000
 EVV  N28  C19  C21  111.32  3.000
 EVV  H18  C19  C17  108.38  3.000
 EVV  N28  C19  C17  110.14  3.000
 EVV  C21  C19  C17  113.32  3.000
 EVV  C31  N28  O29  118.67  3.000
 EVV  O29  N28  C19  114.30  3.000
 EVV  C31  N28  C19  127.03  3.000
 EVV  H19  O29  N28  104.51  3.000
 EVV  H20  C31  O33  124.39  3.000
 EVV  H20  C31  N28  112.42  3.000
 EVV  O33  C31  N28  123.19  3.000
 EVV  N36  C34  O35  122.75  3.000
 EVV  N36  C34  C17  115.54  3.000
 EVV  O35  C34  C17  121.69  3.000
 EVV  H21  N36  C38  117.52  3.000
 EVV  H21  N36  C34  118.45  3.000
 EVV  C38  N36  C34  121.98  3.000
 EVV  H23  C38  H22  107.97  3.000
 EVV  H23  C38  N41  107.69  3.000
 EVV  H22  C38  N41  110.03  3.000
 EVV  H23  C38  N36  110.05  3.000
 EVV  H22  C38  N36  108.08  3.000
 EVV  N41  C38  N36  112.92  3.000
 EVV  H24  N41  C43  119.97  3.000
 EVV  H24  N41  C38  117.59  3.000
 EVV  C43  N41  C38  120.91  3.000
 EVV  C45  C43  O44  119.89  3.000
 EVV  O44  C43  N41  123.38  3.000
 EVV  C45  C43  N41  116.73  3.000
 EVV  O51  C45  C46  109.85  3.000
 EVV  O51  C45  C43  119.86  3.000
 EVV  C46  C45  C43  130.24  3.000
 EVV  H25  C46  C48  127.30  3.000
 EVV  H25  C46  C45  126.51  3.000
 EVV  C48  C46  C45  106.19  3.000
 EVV  H26  C48  C50  126.89  3.000
 EVV  H26  C48  C46  126.64  3.000
 EVV  C50  C48  C46  106.48  3.000
 EVV  C52  C50  O51  117.69  3.000
 EVV  O51  C50  C48  109.46  3.000
 EVV  C52  C50  C48  132.85  3.000
 EVV  C50  O51  C45  108.02  3.000
 EVV  C84  C52  C53  119.62  3.000
 EVV  C53  C52  C50  121.47  3.000
 EVV  C84  C52  C50  118.91  3.000
 EVV  H27  C53  C55  119.41  3.000
 EVV  H27  C53  C52  121.37  3.000
 EVV  C55  C53  C52  119.21  3.000
 EVV  H28  C55  C57  118.92  3.000
 EVV  H28  C55  C53  118.99  3.000
 EVV  C57  C55  C53  122.09  3.000
 EVV  C75  C57  C58  124.50  3.000
 EVV  C75  C57  C55  118.57  3.000
 EVV  C58  C57  C55  116.83  3.000
 EVV  N60  C58  O59  122.68  3.000
 EVV  O59  C58  C57  120.23  3.000
 EVV  N60  C58  C57  117.07  3.000
 EVV  H29  N60  C62  117.27  3.000
 EVV  H29  N60  C58  119.10  3.000
 EVV  C62  N60  C58  123.30  3.000
 EVV  H30  C62  C71  105.25  3.000
 EVV  H30  C62  C64  109.67  3.000
 EVV  C71  C62  C64  110.75  3.000
 EVV  H30  C62  N60  107.76  3.000
 EVV  C71  C62  N60  113.02  3.000
 EVV  C64  C62  N60  110.19  3.000
 EVV  H32  C64  H31  107.11  3.000
 EVV  H32  C64  C67  108.12  3.000
 EVV  H31  C64  C67  107.93  3.000
 EVV  H32  C64  C62  110.74  3.000
 EVV  H31  C64  C62  109.88  3.000
 EVV  C67  C64  C62  112.86  3.000
 EVV  O70  C67  O68  123.33  3.000
 EVV  O70  C67  C64  112.51  3.000
 EVV  O68  C67  C64  124.13  3.000
 EVV  H33  O70  C67  110.20  3.000
 EVV  O74  C71  O72  124.22  3.000
 EVV  O74  C71  C62  112.41  3.000
 EVV  O72  C71  C62  123.33  3.000
 EVV  H34  O74  C71  110.04  3.000
 EVV  C84  C75  O76  123.47  3.000
 EVV  C84  C75  C57  119.51  3.000
 EVV  O76  C75  C57  117.02  3.000
 EVV  C77  O76  C75  121.54  3.000
 EVV  H36  C77  H35  107.01  3.000
 EVV  H36  C77  C80  111.74  3.000
 EVV  H35  C77  C80  110.13  3.000
 EVV  H36  C77  O76  110.90  3.000
 EVV  H35  C77  O76  104.40  3.000
 EVV  C80  C77  O76  112.28  3.000
 EVV  H39  C80  H38  108.48  3.000
 EVV  H39  C80  H37  107.53  3.000
 EVV  H38  C80  H37  108.01  3.000
 EVV  H39  C80  C77  112.83  3.000
 EVV  H38  C80  C77  110.67  3.000
 EVV  H37  C80  C77  109.17  3.000
 EVV  H40  C84  C75  120.23  3.000
 EVV  H40  C84  C52  118.78  3.000
 EVV  C75  C84  C52  120.97  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     0.00   0.0  0
 EVV  CONST_08  C53  C52  C50  C48   180.00   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   180.00   0.0  0
 EVV  CONST_13  C53  C52  C50  O51     0.00   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  CONST_42  H34  O74  C71  C62   180.00   0.0  0
 EVV  CONST_43  H33  O70  C67  C64   180.00   0.0  0
 EVV  Var_01    C46  C45  C43  N41   179.13  30.0  2
 EVV  Var_02    N60  C58  C57  C55  -145.43  30.0  2
 EVV  Var_03    C84  C75  O76  C77   -10.56  30.0  2
 EVV  Var_04    C80  C77  O76  C75   -77.59  30.0  3
 EVV  Var_05    C08  C11  C14  C17   174.76  30.0  2
 EVV  Var_06    C11  C08  C05  C01  -179.55  30.0  3
 EVV  Var_07    C14  C11  C08  C05   177.37  30.0  3
 EVV  Var_08    N41  C38  N36  C34   -72.88  30.0  2
 EVV  Var_09    C43  N41  C38  N36   -71.04  30.0  1
 EVV  Var_10    O68  C67  C64  C62   138.57  30.0  2
 EVV  Var_11    H7   C01  C05  C08   179.72  30.0  3
 EVV  Var_12    H4   C24  C21  C19   174.56  30.0  3
 EVV  Var_13    H37  C80  C77  O76  -176.87  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-2  H33  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-3  H34  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

