# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:35:13 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3[C@H]1C(=O)OC
#
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
 3VL  3VL  'methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate'  ligand  76  41  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3VL
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
 3VL  C1   C  CH3   0  -0.678   4.1181   3.6500  -0.1088
 3VL  C2   C  CH2   0  -0.438   2.6144   3.8899  -0.1514
 3VL  C3   C  CR6   0   0.232   1.7691   2.6168  -0.0493
 3VL  C4   C  C     0  -0.497   1.9418   1.9228   1.2975
 3VL  O1   O  OH1   0  -0.690   2.1457   1.7751  -1.1221
 3VL  C5   C  CR16  0  -0.475   0.2621   2.9383  -0.2454
 3VL  C6   C  C     0   0.616  -0.2320   4.0526   0.6588
 3VL  O2   O  O     0  -0.432  -0.5246   3.9064   1.8192
 3VL  O3   O  O2    0  -0.444  -0.3074   5.2088   0.0223
 3VL  C7   C  CH3   0  -0.429  -0.7204   6.3511   0.7766
 3VL  C8   C  CR66  0   0.151  -0.6060   1.7268  -0.0132
 3VL  C9   C  CR16  0  -0.347  -1.8643   1.7034  -0.6260
 3VL  C10  C  CR6   0  -0.028  -2.7065   0.6306  -0.4557
 3VL  C11  C  C     0   0.319  -4.0230   0.6304  -1.1395
 3VL  O4   O  O     0  -0.368  -4.3790   1.5767  -1.8099
 3VL  C12  C  CR6   0  -0.032  -4.8847  -0.5663  -0.9832
 3VL  C13  C  CR16  0  -0.306  -6.0959  -0.6068  -1.6443
 3VL  C14  C  CR16  0  -0.217  -6.9130  -1.7286  -1.5108
 3VL  C15  C  CR16  0  -0.329  -6.5319  -2.7937  -0.7265
 3VL  C16  C  CR6   0   0.388  -5.3094  -2.7675  -0.0442
 3VL  O5   O  OH1   0  -0.612  -4.9982  -3.8205   0.6995
 3VL  C17  C  CR6   0  -0.176  -4.4717  -1.6430  -0.1750
 3VL  C18  C  C     0   0.477  -3.1900  -1.6050   0.5181
 3VL  O6   O  O     0  -0.528  -2.8427  -2.5553   1.2427
 3VL  C19  C  CR6   0  -0.184  -2.3158  -0.4549   0.3477
 3VL  C20  C  CR6   0   0.404  -1.0551  -0.4269   0.9680
 3VL  O7   O  OH1   0  -0.604  -0.6242  -1.4081   1.7427
 3VL  C21  C  CR66  0  -0.039  -0.1928   0.6729   0.7791
 3VL  C22  C  CR16  0  -0.058   1.1926   0.5987   1.3725
 3VL  O8   O  O2    0  -0.526   1.8525  -0.4230   0.6242
 3VL  C23  C  CH1   0   0.283   2.6945  -1.2974   1.3375
 3VL  C24  C  CH2   0  -0.497   2.8586  -2.5571   0.5069
 3VL  O9   O  O2    0  -0.497   3.9171  -0.7052   1.6570
 3VL  C25  C  CH1   0   0.020   4.7734  -0.4437   0.5530
 3VL  C26  C  CH3   0  -0.710   6.0322   0.1910   1.1086
 3VL  C27  C  CH1   0  -0.005   5.0548  -1.7098  -0.2621
 3VL  O10  O  OH1   0  -0.669   5.7604  -2.6808   0.4723
 3VL  C28  C  CH1   0  -0.049   3.7296  -2.3163  -0.7272
 3VL  N1   N  NT    0  -0.415   3.8985  -3.5411  -1.5007
 3VL  C29  C  CH3   0  -0.531   2.6473  -3.9731  -2.0935
 3VL  C30  C  CH3   0  -0.536   4.9122  -3.4381  -2.5314
 3VL  H1   H  HCH3  0   0.237   4.6495   4.5871  -0.2746
 3VL  H2   H  HCH3  0   0.222   4.4478   3.2625   0.8556
 3VL  H3   H  HCH3  0   0.230   4.4369   2.9477  -0.8777
 3VL  H4   H  HCH2  0   0.231   2.3480   4.5745   0.6583
 3VL  H5   H  HCH2  0   0.238   2.3563   4.4011  -1.0832
 3VL  H6   H  H     0   0.277   2.9950   1.7408   1.5117
 3VL  H7   H  H     0   0.265   1.5766   2.5718   2.0939
 3VL  H8   H  HOH1  0   0.455   2.1166   0.8516  -0.8412
 3VL  H9   H  HCR6  0   0.306   0.1339   3.2602  -1.2821
 3VL  H10  H  HCH3  0   0.244  -1.7307   6.2254   1.1643
 3VL  H11  H  HCH3  0   0.242  -0.0385   6.5484   1.6031
 3VL  H12  H  HCH3  0   0.256  -0.7001   7.1871   0.0844
 3VL  H13  H  HCR6  0   0.269  -2.1663   2.5339  -1.2512
 3VL  H14  H  HCR6  0   0.274  -6.4086   0.2216  -2.2635
 3VL  H15  H  HCR6  0   0.282  -7.8605  -1.7648  -2.0313
 3VL  H16  H  HCR6  0   0.287  -7.1705  -3.6618  -0.6265
 3VL  H17  H  HOH1  0   0.490  -4.1207  -3.6584   1.1088
 3VL  H18  H  HOH1  0   0.493  -1.3231  -2.0989   1.7894
 3VL  H19  H  HCR6  0   0.271   1.1274   0.2968   2.4239
 3VL  H20  H  HCH1  0   0.239   2.2286  -1.5386   2.2992
 3VL  H21  H  HCH2  0   0.246   3.3198  -3.3272   1.1280
 3VL  H22  H  HCH2  0   0.254   1.8625  -2.9117   0.2442
 3VL  H23  H  HCH1  0   0.207   4.3013   0.2760  -0.1304
 3VL  H24  H  HCH3  0   0.230   6.5151  -0.4476   1.8498
 3VL  H25  H  HCH3  0   0.238   6.7445   0.3871   0.3063
 3VL  H26  H  HCH3  0   0.247   5.8054   1.1440   1.5873
 3VL  H27  H  HCH1  0   0.235   5.6293  -1.3781  -1.1377
 3VL  H28  H  HOH1  0   0.454   6.6590  -2.3687   0.6135
 3VL  H29  H  HCH1  0   0.205   3.2493  -1.5415  -1.3540
 3VL  H31  H  HCH3  0   0.191   2.2265  -3.2407  -2.8010
 3VL  H32  H  HCH3  0   0.234   2.8020  -4.9059  -2.6368
 3VL  H33  H  HCH3  0   0.237   1.8917  -4.1692  -1.3341
 3VL  H34  H  HCH3  0   0.240   5.9051  -3.3135  -2.1022
 3VL  H35  H  HCH3  0   0.236   4.9291  -4.3650  -3.1056
 3VL  H36  H  HCH3  0   0.192   4.7388  -2.6147  -3.2421

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
 3VL  C14  C15  aromatic  1.377  0.020  1.377
 3VL  C14  C13  aromatic  1.394  0.020  1.394
 3VL  C15  C16  aromatic  1.400  0.020  1.400
 3VL  C13  C12  aromatic  1.380  0.020  1.380
 3VL  C16  O5   single    1.326  0.020  1.326
 3VL  C16  C17  aromatic  1.408  0.020  1.408
 3VL  C12  C17  aromatic  1.408  0.020  1.408
 3VL  C12  C11  single    1.483  0.020  1.483
 3VL  C17  C18  single    1.458  0.020  1.458
 3VL  O4   C11  double    1.213  0.020  1.213
 3VL  C11  C10  single    1.484  0.020  1.484
 3VL  C18  O6   double    1.245  0.020  1.245
 3VL  C18  C19  single    1.455  0.020  1.455
 3VL  C10  C19  aromatic  1.406  0.020  1.406
 3VL  C10  C9   aromatic  1.375  0.020  1.375
 3VL  C19  C20  aromatic  1.405  0.020  1.405
 3VL  C9   C8   aromatic  1.400  0.020  1.400
 3VL  C20  O7   single    1.322  0.020  1.322
 3VL  C20  C21  aromatic  1.410  0.020  1.410
 3VL  C30  N1   single    1.449  0.020  1.449
 3VL  C8   C21  aromatic  1.382  0.020  1.382
 3VL  C8   C5   single    1.508  0.020  1.508
 3VL  C21  C22  single    1.509  0.020  1.509
 3VL  N1   C28  single    1.458  0.020  1.458
 3VL  N1   C29  single    1.450  0.020  1.450
 3VL  C28  C27  single    1.530  0.020  1.530
 3VL  C28  C24  single    1.530  0.020  1.530
 3VL  O3   C6   single    1.322  0.020  1.322
 3VL  O3   C7   single    1.430  0.020  1.430
 3VL  C5   C6   single    1.518  0.020  1.518
 3VL  C5   C3   single    1.553  0.020  1.553
 3VL  C27  C25  single    1.532  0.020  1.532
 3VL  C27  O10  single    1.407  0.020  1.407
 3VL  C22  O8   single    1.428  0.020  1.428
 3VL  C22  C4   single    1.523  0.020  1.523
 3VL  O8   C23  single    1.408  0.020  1.408
 3VL  C6   O2   double    1.206  0.020  1.206
 3VL  C25  C26  single    1.515  0.020  1.515
 3VL  C25  O9   single    1.421  0.020  1.421
 3VL  C24  C23  single    1.518  0.020  1.518
 3VL  O1   C3   single    1.415  0.020  1.415
 3VL  C23  O9   single    1.396  0.020  1.396
 3VL  C3   C4   single    1.525  0.020  1.525
 3VL  C3   C2   single    1.531  0.020  1.531
 3VL  C1   C2   single    1.523  0.020  1.523
 3VL  C1   H1   single    0.970  0.020  1.090
 3VL  C1   H2   single    0.970  0.020  1.090
 3VL  C1   H3   single    0.970  0.020  1.090
 3VL  C2   H4   single    0.970  0.020  1.090
 3VL  C2   H5   single    0.970  0.020  1.090
 3VL  C4   H6   single    0.970  0.020  1.090
 3VL  C4   H7   single    0.970  0.020  1.090
 3VL  O1   H8   single    0.850  0.020  0.980
 3VL  C5   H9   single    0.970  0.020  1.090
 3VL  C7   H10  single    0.970  0.020  1.090
 3VL  C7   H11  single    0.970  0.020  1.090
 3VL  C7   H12  single    0.970  0.020  1.090
 3VL  C9   H13  single    0.930  0.020  1.080
 3VL  C13  H14  single    0.930  0.020  1.080
 3VL  C14  H15  single    0.930  0.020  1.080
 3VL  C15  H16  single    0.930  0.020  1.080
 3VL  O5   H17  single    0.850  0.020  0.980
 3VL  O7   H18  single    0.850  0.020  0.980
 3VL  C22  H19  single    0.970  0.020  1.090
 3VL  C23  H20  single    0.970  0.020  1.090
 3VL  C24  H21  single    0.970  0.020  1.090
 3VL  C24  H22  single    0.970  0.020  1.090
 3VL  C25  H23  single    0.970  0.020  1.090
 3VL  C26  H24  single    0.970  0.020  1.090
 3VL  C26  H25  single    0.970  0.020  1.090
 3VL  C26  H26  single    0.970  0.020  1.090
 3VL  C27  H27  single    0.970  0.020  1.090
 3VL  O10  H28  single    0.850  0.020  0.980
 3VL  C28  H29  single    0.970  0.020  1.090
 3VL  C29  H31  single    0.970  0.020  1.090
 3VL  C29  H32  single    0.970  0.020  1.090
 3VL  C29  H33  single    0.970  0.020  1.090
 3VL  C30  H34  single    0.970  0.020  1.090
 3VL  C30  H35  single    0.970  0.020  1.090
 3VL  C30  H36  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
 3VL  H3   C1   H2   107.86  3.000
 3VL  H3   C1   H1   107.72  3.000
 3VL  H2   C1   H1   107.01  3.000
 3VL  H3   C1   C2   111.77  3.000
 3VL  H2   C1   C2   112.28  3.000
 3VL  H1   C1   C2   109.98  3.000
 3VL  H5   C2   H4   106.31  3.000
 3VL  H5   C2   C3   108.37  3.000
 3VL  H4   C2   C3   109.68  3.000
 3VL  H5   C2   C1   109.29  3.000
 3VL  H4   C2   C1   108.57  3.000
 3VL  C3   C2   C1   114.33  3.000
 3VL  C5   C3   O1   106.60  3.000
 3VL  O1   C3   C4   111.65  3.000
 3VL  C5   C3   C4   108.39  3.000
 3VL  C4   C3   C2   112.00  3.000
 3VL  O1   C3   C2   107.29  3.000
 3VL  C5   C3   C2   110.79  3.000
 3VL  H7   C4   H6   106.23  3.000
 3VL  H7   C4   C22  108.46  3.000
 3VL  H6   C4   C22  108.68  3.000
 3VL  H7   C4   C3   109.65  3.000
 3VL  H6   C4   C3   111.04  3.000
 3VL  C22  C4   C3   112.55  3.000
 3VL  H8   O1   C3   109.90  3.000
 3VL  H9   C5   C8   108.36  3.000
 3VL  H9   C5   C6   108.10  3.000
 3VL  C8   C5   C6   108.10  3.000
 3VL  H9   C5   C3   107.12  3.000
 3VL  C6   C5   C3   113.12  3.000
 3VL  C8   C5   C3   111.89  3.000
 3VL  O3   C6   O2   123.76  3.000
 3VL  O2   C6   C5   124.29  3.000
 3VL  O3   C6   C5   111.95  3.000
 3VL  C7   O3   C6   117.46  3.000
 3VL  H12  C7   H11  109.42  3.000
 3VL  H12  C7   H10  109.46  3.000
 3VL  H11  C7   H10  109.35  3.000
 3VL  H12  C7   O3   105.87  3.000
 3VL  H11  C7   O3   111.35  3.000
 3VL  H10  C7   O3   111.31  3.000
 3VL  C21  C8   C9   120.47  3.000
 3VL  C21  C8   C5   121.92  3.000
 3VL  C9   C8   C5   117.61  3.000
 3VL  H13  C9   C10  119.96  3.000
 3VL  H13  C9   C8   119.40  3.000
 3VL  C10  C9   C8   120.64  3.000
 3VL  C19  C10  C11  120.66  3.000
 3VL  C19  C10  C9   120.21  3.000
 3VL  C11  C10  C9   119.13  3.000
 3VL  C12  C11  O4   121.15  3.000
 3VL  O4   C11  C10  121.00  3.000
 3VL  C12  C11  C10  117.85  3.000
 3VL  C17  C12  C13  120.65  3.000
 3VL  C17  C12  C11  120.47  3.000
 3VL  C13  C12  C11  118.89  3.000
 3VL  H14  C13  C14  120.14  3.000
 3VL  H14  C13  C12  120.39  3.000
 3VL  C14  C13  C12  119.47  3.000
 3VL  H15  C14  C15  119.39  3.000
 3VL  H15  C14  C13  119.62  3.000
 3VL  C15  C14  C13  120.99  3.000
 3VL  H16  C15  C16  119.03  3.000
 3VL  H16  C15  C14  120.65  3.000
 3VL  C16  C15  C14  120.32  3.000
 3VL  C17  C16  O5   123.13  3.000
 3VL  C17  C16  C15  119.28  3.000
 3VL  O5   C16  C15  117.59  3.000
 3VL  H17  O5   C16  108.20  3.000
 3VL  C18  C17  C16  119.98  3.000
 3VL  C18  C17  C12  120.72  3.000
 3VL  C16  C17  C12  119.29  3.000
 3VL  C19  C18  O6   120.28  3.000
 3VL  C19  C18  C17  119.56  3.000
 3VL  O6   C18  C17  120.15  3.000
 3VL  C20  C19  C18  120.21  3.000
 3VL  C20  C19  C10  119.09  3.000
 3VL  C18  C19  C10  120.69  3.000
 3VL  C21  C20  O7   117.25  3.000
 3VL  C21  C20  C19  120.33  3.000
 3VL  O7   C20  C19  122.42  3.000
 3VL  H18  O7   C20  108.50  3.000
 3VL  C22  C21  C20  118.06  3.000
 3VL  C22  C21  C8   122.52  3.000
 3VL  C20  C21  C8   119.26  3.000
 3VL  H19  C22  O8   109.46  3.000
 3VL  H19  C22  C21  109.65  3.000
 3VL  O8   C22  C21  104.67  3.000
 3VL  H19  C22  C4   108.42  3.000
 3VL  O8   C22  C4   111.65  3.000
 3VL  C21  C22  C4   112.92  3.000
 3VL  C23  O8   C22  117.08  3.000
 3VL  H20  C23  O9   105.37  3.000
 3VL  H20  C23  C24  110.10  3.000
 3VL  O9   C23  C24  112.50  3.000
 3VL  H20  C23  O8   109.09  3.000
 3VL  O9   C23  O8   112.11  3.000
 3VL  C24  C23  O8   107.63  3.000
 3VL  H22  C24  H21  107.09  3.000
 3VL  H22  C24  C28  112.17  3.000
 3VL  H21  C24  C28  109.24  3.000
 3VL  H22  C24  C23  107.65  3.000
 3VL  H21  C24  C23  108.65  3.000
 3VL  C28  C24  C23  111.86  3.000
 3VL  C25  O9   C23  115.34  3.000
 3VL  H23  C25  C27  106.82  3.000
 3VL  H23  C25  C26  108.09  3.000
 3VL  C27  C25  C26  112.88  3.000
 3VL  H23  C25  O9   110.16  3.000
 3VL  C26  C25  O9   107.02  3.000
 3VL  C27  C25  O9   111.84  3.000
 3VL  H26  C26  H25  107.56  3.000
 3VL  H26  C26  H24  107.78  3.000
 3VL  H25  C26  H24  108.41  3.000
 3VL  H26  C26  C25  110.75  3.000
 3VL  H25  C26  C25  110.37  3.000
 3VL  H24  C26  C25  111.82  3.000
 3VL  H27  C27  C28  109.30  3.000
 3VL  H27  C27  O10  111.23  3.000
 3VL  C28  C27  O10  108.63  3.000
 3VL  H27  C27  C25  105.70  3.000
 3VL  O10  C27  C25  112.63  3.000
 3VL  C28  C27  C25  109.29  3.000
 3VL  H28  O10  C27  108.73  3.000
 3VL  H29  C28  N1   109.75  3.000
 3VL  H29  C28  C27  105.70  3.000
 3VL  N1   C28  C27  113.20  3.000
 3VL  H29  C28  C24  108.68  3.000
 3VL  C27  C28  C24  108.08  3.000
 3VL  N1   C28  C24  111.20  3.000
 3VL  C30  N1   C29  109.50  3.000
 3VL  C29  N1   C28  111.53  3.000
 3VL  C30  N1   C28  113.48  3.000
 3VL  H33  C29  H32  106.97  3.000
 3VL  H33  C29  H31  107.61  3.000
 3VL  H32  C29  H31  107.63  3.000
 3VL  H33  C29  N1   111.54  3.000
 3VL  H32  C29  N1   109.64  3.000
 3VL  H31  C29  N1   113.20  3.000
 3VL  H36  C30  H35  107.34  3.000
 3VL  H36  C30  H34  108.20  3.000
 3VL  H35  C30  H34  106.90  3.000
 3VL  H36  C30  N1   113.70  3.000
 3VL  H35  C30  N1   108.96  3.000
 3VL  H34  C30  N1   111.45  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
 3VL  CONST_01  C19  C10  C9   C8     0.00   0.0  0
 3VL  CONST_02  C19  C20  C21  C8     0.00   0.0  0
 3VL  CONST_03  C20  C19  C10  C9     0.00   0.0  0
 3VL  CONST_04  C20  C21  C8   C9     0.00   0.0  0
 3VL  CONST_05  C21  C20  C19  C10    0.00   0.0  0
 3VL  CONST_06  C21  C8   C9   C10    0.00   0.0  0
 3VL  CONST_07  C15  C14  C13  C12    0.00   0.0  0
 3VL  CONST_08  C15  C16  C17  C12    0.00   0.0  0
 3VL  CONST_09  C16  C15  C14  C13    0.00   0.0  0
 3VL  CONST_10  C16  C17  C12  C13    0.00   0.0  0
 3VL  CONST_11  C17  C16  C15  C14    0.00   0.0  0
 3VL  CONST_12  C17  C12  C13  C14    0.00   0.0  0
 3VL  CONST_13  O7   C20  C21  C8   180.00   0.0  0
 3VL  CONST_14  O7   C20  C19  C10  180.00   0.0  0
 3VL  CONST_15  O5   C16  C17  C12  180.00   0.0  0
 3VL  CONST_16  O5   C16  C15  C14  180.00   0.0  0
 3VL  CONST_17  C18  C17  C16  O5     0.00   0.0  0
 3VL  CONST_18  O7   C20  C19  C18    0.00   0.0  0
 3VL  CONST_19  C22  C21  C20  O7     0.00   0.0  0
 3VL  CONST_20  H13  C9   C8   C5     0.00   0.0  0
 3VL  CONST_21  H14  C13  C12  C11    0.00   0.0  0
 3VL  CONST_22  H15  C14  C13  C12  180.00   0.0  0
 3VL  CONST_23  H16  C15  C14  C13  180.00   0.0  0
 3VL  Var_01    H1   C1   C2   C3   175.02  30.0  3
 3VL  Var_02    H34  C30  N1   C28   66.15  30.0  3
 3VL  Var_03    H31  C29  N1   C28   61.61  30.0  3
 3VL  Var_04    H10  C7   O3   C6   -62.08  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
 3VL  chir_01  C3   C5   C4   C2   positiv
 3VL  chir_02  C5   C8   C6   C3   negativ
 3VL  chir_03  C22  O8   C4   C21  negativ
 3VL  chir_04  C23  O9   O8   C24  negativ
 3VL  chir_05  C25  O9   C26  C27  negativ
 3VL  chir_06  C27  O10  C25  C28  positiv
 3VL  chir_07  C28  N1   C27  C24  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
 3VL  plan-1  C5   0.020
 3VL  plan-1  C8   0.020
 3VL  plan-1  C9   0.020
 3VL  plan-1  C10  0.020
 3VL  plan-1  C11  0.020
 3VL  plan-1  O4   0.020
 3VL  plan-1  C12  0.020
 3VL  plan-1  C13  0.020
 3VL  plan-1  C14  0.020
 3VL  plan-1  C15  0.020
 3VL  plan-1  C16  0.020
 3VL  plan-1  O5   0.020
 3VL  plan-1  C17  0.020
 3VL  plan-1  C18  0.020
 3VL  plan-1  O6   0.020
 3VL  plan-1  C19  0.020
 3VL  plan-1  C20  0.020
 3VL  plan-1  O7   0.020
 3VL  plan-1  C21  0.020
 3VL  plan-1  C22  0.020
 3VL  plan-1  H13  0.020
 3VL  plan-1  H14  0.020
 3VL  plan-1  H15  0.020
 3VL  plan-1  H16  0.020
 3VL  plan-2  C5   0.020
 3VL  plan-2  C6   0.020
 3VL  plan-2  O2   0.020
 3VL  plan-2  O3   0.020

