# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 21:53:28 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: 4-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-hydroxyethylamino)-2-oxidanylidene-ethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
#
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
 CVA  CVA  4-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-hydroxyethylamino)-2-oxidanylidene-ethyl]benzamide  ligand  82  42  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CVA
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
 CVA  O4   O  O     0  -0.468  -6.1165  -2.6515   0.8240
 CVA  C26  C  C     0   0.589  -5.4687  -1.6193   0.8014
 CVA  N3   N  NT    0  -0.364  -4.1767  -1.5794   0.3660
 CVA  C19  C  CH1   0  -0.076  -3.4373  -2.7913   0.0003
 CVA  C25  C  CH2   0  -0.422  -3.0775  -2.7270  -1.4822
 CVA  C24  C  CH2   0  -0.443  -2.2472  -3.8921  -2.0172
 CVA  C23  C  CH2   0  -0.441  -0.8032  -3.8942  -1.5124
 CVA  C22  C  CH2   0  -0.425  -0.5809  -4.6099  -0.1788
 CVA  C21  C  CH2   0  -0.451  -1.6857  -4.4227   0.8610
 CVA  C20  C  CH2   0  -0.434  -2.2642  -3.0102   0.9593
 CVA  N2   N  N     0  -0.254  -3.4075  -0.4568   0.3533
 CVA  C27  C  CH1   0  -0.399  -5.9877  -0.2926   1.3096
 CVA  C32  C  CH1   0  -0.387  -5.4451   0.8311   0.4326
 CVA  C31  C  CH2   0  -0.465  -6.0247   0.7706  -0.9898
 CVA  C30  C  C1    0  -0.221  -7.4907   0.4682  -0.9875
 CVA  C29  C  C1    0  -0.227  -8.1497   0.0219   0.0774
 CVA  C28  C  CH2   0  -0.467  -7.5051  -0.2410   1.4029
 CVA  C18  C  C     0   0.294  -3.9538   0.6969   0.3809
 CVA  C4   C  CR6   0   0.037  -3.0631   1.8647   0.2943
 CVA  C3   C  CR16  0  -0.328  -3.5425   3.1679   0.3568
 CVA  C2   C  CR16  0  -0.367  -2.6860   4.2569   0.2641
 CVA  C5   C  CR16  0  -0.317  -1.6852   1.6899   0.1228
 CVA  C6   C  CR6   0  -0.012  -0.8089   2.7539   0.0166
 CVA  C1   C  CR6   0   0.355  -1.3189   4.0647   0.0991
 CVA  O    O  O2    0  -0.457  -0.4248   5.0597   0.0314
 CVA  C    C  CH3   0  -0.440  -0.8827   6.3970   0.1011
 CVA  C7   C  CR6   0   0.092   0.6347   2.4870  -0.1608
 CVA  C12  C  CR16  0  -0.275   1.3680   3.0583  -1.2020
 CVA  C11  C  CR16  0  -0.257   2.7045   2.7469  -1.3779
 CVA  C10  C  CR6   0  -0.042   3.3451   1.8496  -0.5258
 CVA  C9   C  CR16  0  -0.279   2.6212   1.2883   0.5226
 CVA  C8   C  CR16  0  -0.286   1.2844   1.6057   0.7014
 CVA  C13  C  C     0   0.541   4.7898   1.5517  -0.7628
 CVA  O1   O  O     0  -0.492   5.5149   2.3385  -1.3585
 CVA  N    N  NH1   0  -0.661   5.2338   0.3777  -0.2926
 CVA  C14  C  CH2   0  -0.375   6.6004  -0.0383  -0.4322
 CVA  C15  C  C     0   0.520   6.7966  -1.3673   0.2819
 CVA  O2   O  O     0  -0.492   5.8501  -1.9913   0.7409
 CVA  N1   N  NH1   0  -0.628   8.0690  -1.7720   0.3383
 CVA  C16  C  CH2   0  -0.308   8.5083  -3.0167   0.9300
 CVA  C17  C  CH2   0  -0.163   9.3839  -3.8110  -0.0141
 CVA  O3   O  OH1   0  -0.674  10.5337  -3.0464  -0.3032
 CVA  H1   H  HCH1  0   0.248  -4.1338  -3.6174   0.1457
 CVA  H2   H  HCH2  0   0.230  -4.0115  -2.6635  -2.0490
 CVA  H3   H  HCH2  0   0.219  -2.7327  -4.8487  -1.7965
 CVA  H4   H  HCH2  0   0.230  -0.1535  -4.3562  -2.2597
 CVA  H5   H  HCH2  0   0.214  -0.4653  -2.8558  -1.4352
 CVA  H6   H  HCH2  0   0.218  -0.4601  -5.6819  -0.3578
 CVA  H7   H  HCH2  0   0.218   0.3704  -4.2696   0.2400
 CVA  H8   H  HCH2  0   0.217  -2.5026  -5.1245   0.6652
 CVA  H9   H  HCH2  0   0.235  -1.2884  -4.7140   1.8361
 CVA  H10  H  HCH2  0   0.231  -1.4873  -2.2583   0.7982
 CVA  H11  H  HCH2  0   0.236  -2.6384  -2.8521   1.9742
 CVA  H12  H  HCH1  0   0.305  -5.5675  -0.1747   2.3174
 CVA  H13  H  HCH1  0   0.288  -5.7465   1.7759   0.8873
 CVA  H14  H  HCH2  0   0.262  -5.8417   1.7240  -1.4911
 CVA  H15  H  HCH2  0   0.249  -5.4996   0.0224  -1.5958
 CVA  H16  H  H     0   0.242  -8.0220   0.6253  -1.9199
 CVA  H17  H  H     0   0.242  -9.2164  -0.1601   0.0048
 CVA  H18  H  HCH2  0   0.254  -7.8903  -1.1682   1.8301
 CVA  H19  H  HCH2  0   0.257  -7.7884   0.5463   2.1090
 CVA  H20  H  HCR6  0   0.258  -4.5978   3.3664   0.4848
 CVA  H21  H  HCR6  0   0.286  -3.1047   5.2512   0.3350
 CVA  H22  H  HCR6  0   0.257  -1.2927   0.6837   0.0501
 CVA  H23  H  HCH3  0   0.233  -1.5769   6.6320  -0.7091
 CVA  H24  H  HCH3  0   0.233  -1.3678   6.6100   1.0569
 CVA  H25  H  HCH3  0   0.263  -0.0025   7.0271   0.0046
 CVA  H26  H  HCR6  0   0.256   0.8885   3.7357  -1.8959
 CVA  H27  H  HCR6  0   0.259   3.2532   3.1961  -2.1948
 CVA  H28  H  HCR6  0   0.257   3.0916   0.6223   1.2350
 CVA  H29  H  HCR6  0   0.263   0.7434   1.1733   1.5335
 CVA  H30  H  HNH1  0   0.405   4.5960  -0.3070   0.0847
 CVA  H31  H  HCH2  0   0.282   6.8777  -0.1641  -1.4843
 CVA  H32  H  HCH2  0   0.279   7.2806   0.7087  -0.0153
 CVA  H33  H  HNH1  0   0.404   8.7812  -1.1713  -0.0480
 CVA  H34  H  HCH2  0   0.248   9.0486  -2.8170   1.8597
 CVA  H35  H  HCH2  0   0.258   7.6329  -3.6097   1.1872
 CVA  H36  H  HCH2  0   0.209   9.6365  -4.7614   0.4720
 CVA  H37  H  HCH2  0   0.206   8.8161  -4.0496  -0.9212
 CVA  H38  H  HOH1  0   0.459  11.0321  -3.4940  -0.9926
 CVA  H39  H  HCH2  0   0.223  -2.5300  -1.7997  -1.6784
 CVA  H40  H  HCH2  0   0.234  -2.2413  -3.8087  -3.1064

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
 CVA  C17  C16  single    1.513  0.020  1.513
 CVA  C17  O3   single    1.411  0.020  1.411
 CVA  C14  N    single    1.435  0.020  1.435
 CVA  C14  C15  single    1.521  0.020  1.521
 CVA  N1   C16  single    1.447  0.020  1.447
 CVA  N1   C15  single    1.336  0.020  1.336
 CVA  N    C13  single    1.340  0.020  1.340
 CVA  O4   C26  double    1.219  0.020  1.219
 CVA  C20  C21  single    1.530  0.020  1.530
 CVA  C20  C19  single    1.531  0.020  1.531
 CVA  C15  O2   double    1.223  0.020  1.223
 CVA  C26  C27  single    1.512  0.020  1.512
 CVA  C26  N3   single    1.364  0.020  1.364
 CVA  C28  C27  single    1.521  0.020  1.521
 CVA  C28  C29  single    1.497  0.020  1.497
 CVA  C21  C22  single    1.529  0.020  1.529
 CVA  C27  C32  single    1.525  0.020  1.525
 CVA  C11  C12  aromatic  1.383  0.020  1.383
 CVA  C11  C10  aromatic  1.393  0.020  1.393
 CVA  C19  N3   single    1.466  0.020  1.466
 CVA  C19  C25  single    1.527  0.020  1.527
 CVA  C22  C23  single    1.530  0.020  1.530
 CVA  C13  O1   double    1.225  0.020  1.225
 CVA  C13  C10  single    1.494  0.020  1.494
 CVA  N3   N2   single    1.361  0.020  1.361
 CVA  C23  C24  single    1.530  0.020  1.530
 CVA  C12  C7   aromatic  1.396  0.020  1.396
 CVA  C29  C30  double    1.330  0.020  1.330
 CVA  C10  C9   aromatic  1.392  0.020  1.392
 CVA  N2   C18  double    1.277  0.020  1.277
 CVA  C32  C18  single    1.498  0.020  1.498
 CVA  C32  C31  single    1.537  0.020  1.537
 CVA  C18  C4   single    1.471  0.020  1.471
 CVA  C25  C24  single    1.527  0.020  1.527
 CVA  C5   C4   aromatic  1.400  0.020  1.400
 CVA  C5   C6   aromatic  1.382  0.020  1.382
 CVA  C7   C6   single    1.479  0.020  1.479
 CVA  C7   C8   aromatic  1.394  0.020  1.394
 CVA  C30  C31  single    1.497  0.020  1.497
 CVA  C9   C8   aromatic  1.386  0.020  1.386
 CVA  C4   C3   aromatic  1.390  0.020  1.390
 CVA  C6   C1   aromatic  1.409  0.020  1.409
 CVA  C3   C2   aromatic  1.389  0.020  1.389
 CVA  C1   C2   aromatic  1.390  0.020  1.390
 CVA  C1   O    single    1.339  0.020  1.339
 CVA  O    C    single    1.415  0.020  1.415
 CVA  C19  H1   single    0.970  0.020  1.090
 CVA  C25  H2   single    0.970  0.020  1.090
 CVA  C24  H3   single    0.970  0.020  1.090
 CVA  C23  H4   single    0.970  0.020  1.090
 CVA  C23  H5   single    0.970  0.020  1.090
 CVA  C22  H6   single    0.970  0.020  1.090
 CVA  C22  H7   single    0.970  0.020  1.090
 CVA  C21  H8   single    0.970  0.020  1.090
 CVA  C21  H9   single    0.970  0.020  1.090
 CVA  C20  H10  single    0.970  0.020  1.090
 CVA  C20  H11  single    0.970  0.020  1.090
 CVA  C27  H12  single    0.970  0.020  1.090
 CVA  C32  H13  single    0.970  0.020  1.090
 CVA  C31  H14  single    0.970  0.020  1.090
 CVA  C31  H15  single    0.970  0.020  1.090
 CVA  C30  H16  single    0.930  0.020  1.080
 CVA  C29  H17  single    0.930  0.020  1.080
 CVA  C28  H18  single    0.970  0.020  1.090
 CVA  C28  H19  single    0.970  0.020  1.090
 CVA  C3   H20  single    0.930  0.020  1.080
 CVA  C2   H21  single    0.930  0.020  1.080
 CVA  C5   H22  single    0.930  0.020  1.080
 CVA  C    H23  single    0.970  0.020  1.090
 CVA  C    H24  single    0.970  0.020  1.090
 CVA  C    H25  single    0.970  0.020  1.090
 CVA  C12  H26  single    0.930  0.020  1.080
 CVA  C11  H27  single    0.930  0.020  1.080
 CVA  C9   H28  single    0.930  0.020  1.080
 CVA  C8   H29  single    0.930  0.020  1.080
 CVA  N    H30  single    0.860  0.020  1.020
 CVA  C14  H31  single    0.970  0.020  1.090
 CVA  C14  H32  single    0.970  0.020  1.090
 CVA  N1   H33  single    0.860  0.020  1.020
 CVA  C16  H34  single    0.970  0.020  1.090
 CVA  C16  H35  single    0.970  0.020  1.090
 CVA  C17  H36  single    0.970  0.020  1.090
 CVA  C17  H37  single    0.970  0.020  1.090
 CVA  O3   H38  single    0.850  0.020  0.980
 CVA  C25  H39  single    0.970  0.020  1.090
 CVA  C24  H40  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
 CVA  C27  C26  N3   114.00  3.000
 CVA  N3   C26  O4   122.28  3.000
 CVA  C27  C26  O4   123.66  3.000
 CVA  N2   N3   C19  113.24  3.000
 CVA  N2   N3   C26  124.23  3.000
 CVA  C19  N3   C26  122.22  3.000
 CVA  H1   C19  C20  107.32  3.000
 CVA  H1   C19  C25  108.18  3.000
 CVA  C20  C19  C25  115.70  3.000
 CVA  H1   C19  N3   105.72  3.000
 CVA  C25  C19  N3   109.04  3.000
 CVA  C20  C19  N3   110.39  3.000
 CVA  H39  C25  H2   106.55  3.000
 CVA  H39  C25  C24  108.16  3.000
 CVA  H2   C25  C24  109.07  3.000
 CVA  H39  C25  C19  109.12  3.000
 CVA  H2   C25  C19  107.71  3.000
 CVA  C24  C25  C19  115.85  3.000
 CVA  H40  C24  H3   105.67  3.000
 CVA  H40  C24  C23  108.90  3.000
 CVA  H3   C24  C23  110.53  3.000
 CVA  H40  C24  C25  107.09  3.000
 CVA  H3   C24  C25  110.78  3.000
 CVA  C23  C24  C25  113.49  3.000
 CVA  H5   C23  H4   105.41  3.000
 CVA  H5   C23  C22  109.72  3.000
 CVA  H4   C23  C22  108.18  3.000
 CVA  H5   C23  C24  108.26  3.000
 CVA  H4   C23  C24  109.65  3.000
 CVA  C22  C23  C24  115.18  3.000
 CVA  H7   C22  H6   105.76  3.000
 CVA  H7   C22  C21  109.27  3.000
 CVA  H6   C22  C21  108.14  3.000
 CVA  H7   C22  C23  108.34  3.000
 CVA  H6   C22  C23  109.39  3.000
 CVA  C21  C22  C23  115.51  3.000
 CVA  H9   C21  H8   105.08  3.000
 CVA  H9   C21  C20  109.05  3.000
 CVA  H8   C21  C20  108.74  3.000
 CVA  H9   C21  C22  108.15  3.000
 CVA  H8   C21  C22  109.82  3.000
 CVA  C20  C21  C22  115.47  3.000
 CVA  H11  C20  H10  106.30  3.000
 CVA  H11  C20  C21  108.82  3.000
 CVA  H10  C20  C21  110.92  3.000
 CVA  H11  C20  C19  107.37  3.000
 CVA  H10  C20  C19  110.73  3.000
 CVA  C21  C20  C19  112.43  3.000
 CVA  C18  N2   N3   120.22  3.000
 CVA  H12  C27  C28  108.77  3.000
 CVA  H12  C27  C32  108.21  3.000
 CVA  C28  C27  C32  111.42  3.000
 CVA  H12  C27  C26  105.73  3.000
 CVA  C32  C27  C26  109.33  3.000
 CVA  C28  C27  C26  113.12  3.000
 CVA  H13  C32  C18  111.53  3.000
 CVA  H13  C32  C31  108.39  3.000
 CVA  C18  C32  C31  109.87  3.000
 CVA  H13  C32  C27  107.47  3.000
 CVA  C31  C32  C27  111.65  3.000
 CVA  C18  C32  C27  107.94  3.000
 CVA  H15  C31  H14  105.16  3.000
 CVA  H15  C31  C30  109.39  3.000
 CVA  H14  C31  C30  109.94  3.000
 CVA  H15  C31  C32  110.95  3.000
 CVA  H14  C31  C32  109.09  3.000
 CVA  C30  C31  C32  112.08  3.000
 CVA  H16  C30  C29  119.63  3.000
 CVA  H16  C30  C31  116.70  3.000
 CVA  C29  C30  C31  123.68  3.000
 CVA  H17  C29  C28  116.96  3.000
 CVA  H17  C29  C30  119.36  3.000
 CVA  C28  C29  C30  123.68  3.000
 CVA  H19  C28  H18  105.50  3.000
 CVA  H19  C28  C29  109.47  3.000
 CVA  H18  C28  C29  110.11  3.000
 CVA  H19  C28  C27  108.79  3.000
 CVA  H18  C28  C27  110.33  3.000
 CVA  C29  C28  C27  112.40  3.000
 CVA  C4   C18  C32  122.24  3.000
 CVA  C4   C18  N2   117.19  3.000
 CVA  C32  C18  N2   120.50  3.000
 CVA  C5   C4   C3   117.52  3.000
 CVA  C3   C4   C18  122.20  3.000
 CVA  C5   C4   C18  120.27  3.000
 CVA  H20  C3   C2   117.77  3.000
 CVA  H20  C3   C4   120.93  3.000
 CVA  C2   C3   C4   121.31  3.000
 CVA  H21  C2   C1   121.05  3.000
 CVA  H21  C2   C3   118.55  3.000
 CVA  C1   C2   C3   120.40  3.000
 CVA  H22  C5   C6   118.71  3.000
 CVA  H22  C5   C4   118.77  3.000
 CVA  C6   C5   C4   122.51  3.000
 CVA  C7   C6   C1   121.90  3.000
 CVA  C1   C6   C5   118.82  3.000
 CVA  C7   C6   C5   119.28  3.000
 CVA  O    C1   C6   116.52  3.000
 CVA  O    C1   C2   124.04  3.000
 CVA  C6   C1   C2   119.44  3.000
 CVA  C    O    C1   118.91  3.000
 CVA  H25  C    H24  108.91  3.000
 CVA  H25  C    H23  108.91  3.000
 CVA  H24  C    H23  108.95  3.000
 CVA  H25  C    O    106.35  3.000
 CVA  H24  C    O    111.77  3.000
 CVA  H23  C    O    111.86  3.000
 CVA  C8   C7   C12  118.39  3.000
 CVA  C8   C7   C6   119.67  3.000
 CVA  C12  C7   C6   121.91  3.000
 CVA  H26  C12  C11  119.18  3.000
 CVA  H26  C12  C7   120.12  3.000
 CVA  C11  C12  C7   120.68  3.000
 CVA  H27  C11  C10  119.74  3.000
 CVA  H27  C11  C12  119.50  3.000
 CVA  C10  C11  C12  120.75  3.000
 CVA  C13  C10  C9   122.81  3.000
 CVA  C9   C10  C11  118.76  3.000
 CVA  C13  C10  C11  118.42  3.000
 CVA  H28  C9   C8   118.37  3.000
 CVA  H28  C9   C10  121.17  3.000
 CVA  C8   C9   C10  120.43  3.000
 CVA  H29  C8   C9   119.33  3.000
 CVA  H29  C8   C7   119.68  3.000
 CVA  C9   C8   C7   120.98  3.000
 CVA  N    C13  O1   122.49  3.000
 CVA  O1   C13  C10  121.44  3.000
 CVA  N    C13  C10  116.06  3.000
 CVA  H30  N    C14  116.20  3.000
 CVA  H30  N    C13  121.08  3.000
 CVA  C14  N    C13  122.36  3.000
 CVA  H32  C14  H31  106.70  3.000
 CVA  H32  C14  C15  109.74  3.000
 CVA  H31  C14  C15  108.54  3.000
 CVA  H32  C14  N    110.94  3.000
 CVA  H31  C14  N    111.58  3.000
 CVA  C15  C14  N    109.29  3.000
 CVA  N1   C15  O2   124.51  3.000
 CVA  O2   C15  C14  121.47  3.000
 CVA  N1   C15  C14  114.02  3.000
 CVA  H33  N1   C16  117.05  3.000
 CVA  H33  N1   C15  118.41  3.000
 CVA  C16  N1   C15  124.54  3.000
 CVA  H35  C16  H34  107.21  3.000
 CVA  H35  C16  C17  109.09  3.000
 CVA  H34  C16  C17  109.90  3.000
 CVA  H35  C16  N1   108.74  3.000
 CVA  H34  C16  N1   109.91  3.000
 CVA  C17  C16  N1   111.85  3.000
 CVA  H37  C17  H36  107.30  3.000
 CVA  H37  C17  O3   111.74  3.000
 CVA  H36  C17  O3   111.88  3.000
 CVA  H37  C17  C16  109.32  3.000
 CVA  H36  C17  C16  108.15  3.000
 CVA  O3   C17  C16  108.36  3.000
 CVA  H38  O3   C17  108.49  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
 CVA  CONST_01  C7   C6   C5   C4    180.00   0.0  0
 CVA  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 CVA  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 CVA  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 CVA  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 CVA  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 CVA  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 CVA  CONST_08  C7   C6   C1   C2    180.00   0.0  0
 CVA  CONST_11  C11  C12  C7   C6    180.00   0.0  0
 CVA  CONST_12  C9   C8   C7   C6    180.00   0.0  0
 CVA  CONST_15  C10  C11  C12  C7      0.00   0.0  0
 CVA  CONST_16  C10  C9   C8   C7      0.00   0.0  0
 CVA  CONST_17  C9   C10  C11  C12     0.00   0.0  0
 CVA  CONST_18  C9   C8   C7   C12     0.00   0.0  0
 CVA  CONST_19  C8   C7   C12  C11     0.00   0.0  0
 CVA  CONST_20  C8   C9   C10  C11     0.00   0.0  0
 CVA  CONST_21  C6   C5   C4   C18   180.00   0.0  0
 CVA  CONST_22  C2   C3   C4   C18   180.00   0.0  0
 CVA  CONST_23  C27  C26  N3   C19   180.00   0.0  0
 CVA  CONST_24  C27  C26  N3   N2      0.00   0.0  0
 CVA  CONST_25  O    C1   C2   C3    180.00   0.0  0
 CVA  CONST_26  O    C1   C6   C5    180.00   0.0  0
 CVA  CONST_27  C7   C6   C1   O       0.00   0.0  0
 CVA  CONST_28  C13  C10  C11  C12   180.00   0.0  0
 CVA  CONST_29  C13  C10  C9   C8    180.00   0.0  0
 CVA  CONST_30  C19  N3   C26  O4      0.00   0.0  0
 CVA  CONST_31  N2   N3   C26  O4    180.00   0.0  0
 CVA  CONST_32  H22  C5   C4   C18     0.00   0.0  0
 CVA  CONST_33  H20  C3   C4   C18     0.00   0.0  0
 CVA  CONST_34  H21  C2   C3   C4    180.00   0.0  0
 CVA  CONST_35  H26  C12  C7   C6      0.00   0.0  0
 CVA  CONST_36  H29  C8   C7   C6      0.00   0.0  0
 CVA  CONST_37  H27  C11  C12  C7    180.00   0.0  0
 CVA  CONST_38  H28  C9   C8   C7    180.00   0.0  0
 CVA  CONST_39  C14  N    C13  C10   180.00   0.0  0
 CVA  CONST_40  H30  N    C13  C10     0.00   0.0  0
 CVA  CONST_41  C14  N    C13  O1      0.00   0.0  0
 CVA  CONST_42  C16  N1   C15  C14   180.00   0.0  0
 CVA  CONST_43  C16  N1   C15  O2      0.00   0.0  0
 CVA  CONST_44  H33  N1   C15  C14     0.00   0.0  0
 CVA  Var_01    C32  C18  N2   N3      0.23  30.0  1
 CVA  Var_02    C5   C4   C18  N2      3.06  30.0  2
 CVA  Var_03    C30  C29  C28  C27   -14.84  30.0  1
 CVA  Var_04    C29  C30  C31  C32   -13.62  30.0  1
 CVA  Var_05    C28  C29  C30  C31    -0.38  30.0  1
 CVA  Var_06    N    C13  C10  C11  -156.00  30.0  2
 CVA  Var_07    H23  C    O    C1    -59.95  30.0  3
 CVA  Var_08    C15  C14  N    C13   176.36  30.0  1
 CVA  Var_09    N1   C15  C14  N    -173.02  30.0  3
 CVA  Var_10    C17  C16  N1   C15   128.18  30.0  3
 CVA  Var_11    O3   C17  C16  N1     61.53  30.0  2

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
 CVA  chir_01  C19  C20  N3   C25  negativ
 CVA  chir_02  C27  C26  C28  C32  positiv
 CVA  chir_03  C32  C31  C18  C27  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
 CVA  plan-1  C18  0.020
 CVA  plan-1  C4   0.020
 CVA  plan-1  C3   0.020
 CVA  plan-1  C2   0.020
 CVA  plan-1  C5   0.020
 CVA  plan-1  C6   0.020
 CVA  plan-1  C1   0.020
 CVA  plan-1  O    0.020
 CVA  plan-1  C7   0.020
 CVA  plan-1  H20  0.020
 CVA  plan-1  H21  0.020
 CVA  plan-1  H22  0.020
 CVA  plan-2  C6   0.020
 CVA  plan-2  C7   0.020
 CVA  plan-2  C12  0.020
 CVA  plan-2  C11  0.020
 CVA  plan-2  C10  0.020
 CVA  plan-2  C9   0.020
 CVA  plan-2  C8   0.020
 CVA  plan-2  C13  0.020
 CVA  plan-2  H26  0.020
 CVA  plan-2  H27  0.020
 CVA  plan-2  H28  0.020
 CVA  plan-2  H29  0.020
 CVA  plan-3  C10  0.020
 CVA  plan-3  C13  0.020
 CVA  plan-3  O1   0.020
 CVA  plan-3  N    0.020
 CVA  plan-3  C14  0.020
 CVA  plan-3  H30  0.020
 CVA  plan-4  C14  0.020
 CVA  plan-4  C15  0.020
 CVA  plan-4  O2   0.020
 CVA  plan-4  N1   0.020
 CVA  plan-4  C16  0.020
 CVA  plan-4  H33  0.020
 CVA  plan-5  O4   0.020
 CVA  plan-5  C26  0.020
 CVA  plan-5  N3   0.020
 CVA  plan-5  C19  0.020
 CVA  plan-5  N2   0.020
 CVA  plan-5  C27  0.020

