# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 05:17:08 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC=CC2=NC(=CC(=O)N12)CN3C(=O)N(C[C@@H]4CC[C@H](CC4)C(=O)NCc5ccccc5)C(=O)c6ccccc36
#
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
 355  355  trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide  ligand  75  42  .  2022-07-22  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_355
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
 355  C1   C  CH3   0  -0.694    9.5360   0.5934  -0.6367
 355  C2   C  CR6   0   0.382    8.2517   0.9911   0.0276
 355  C3   C  CR16  0  -0.405    8.3224   1.6256   1.2302
 355  C4   C  CR16  0  -0.097    7.1690   1.9546   1.9668
 355  C5   C  CR16  0  -0.397    5.9579   1.5791   1.4923
 355  C6   C  CR66  0   0.574    5.8462   0.9089   0.2505
 355  N1   N  N     0  -0.478    4.6416   0.5410  -0.1358
 355  C7   C  CR6   0   0.280    4.5092  -0.0775  -1.3053
 355  C8   C  CH2   0  -0.425    3.1138  -0.4915  -1.6939
 355  N2   N  NR6   0  -0.615    2.2725  -0.7578  -0.5466
 355  C9   C  CR6   0   0.766    1.4287   0.2435  -0.1357
 355  O1   O  O     0  -0.479    1.3848   1.3170  -0.7000
 355  N3   N  NR6   0  -0.612    0.5964  -0.0283   0.9387
 355  C10  C  CH2   0  -0.293   -0.3541   1.0235   1.3131
 355  C11  C  CH1   0  -0.247   -1.5518   1.1502   0.3745
 355  C12  C  CH2   0  -0.429   -2.4733   2.2504   0.8986
 355  C13  C  CH2   0  -0.418   -3.6878   2.4469  -0.0011
 355  C14  C  CH1   0  -0.381   -4.4628   1.1396  -0.1707
 355  C15  C  CH2   0  -0.416   -3.5404   0.0369  -0.6987
 355  C16  C  CH2   0  -0.427   -2.3282  -0.1538   0.2076
 355  C17  C  C     0   0.582   -5.6406   1.3252  -1.1060
 355  O2   O  O     0  -0.509   -5.5126   1.7824  -2.2357
 355  N4   N  NH1   0  -0.634   -6.8302   0.9363  -0.6227
 355  C18  C  CH2   0  -0.318   -8.0584   1.0323  -1.3903
 355  C19  C  CR6   0   0.050   -9.1724   0.3360  -0.6599
 355  C20  C  CR16  0  -0.287   -9.9849   1.0394   0.2247
 355  C21  C  CR16  0  -0.241  -10.9917   0.3914   0.9286
 355  C22  C  CR16  0  -0.264  -11.1949  -0.9711   0.7545
 355  C23  C  CR16  0  -0.242  -10.3878  -1.6814  -0.1255
 355  C24  C  CR16  0  -0.286   -9.3817  -1.0307  -0.8263
 355  C25  C  CR6   0   0.595    0.6161  -1.2004   1.6722
 355  O3   O  O     0  -0.445   -0.1445  -1.3832   2.6024
 355  C26  C  CR66  0  -0.135    1.6182  -2.1824   1.2655
 355  C27  C  CR66  0   0.439    2.4377  -1.9334   0.1640
 355  C28  C  CR16  0  -0.321    3.4002  -2.8839  -0.1920
 355  C29  C  CR16  0  -0.235    3.5196  -4.0500   0.5398
 355  C30  C  CR16  0  -0.263    2.6976  -4.3036   1.6350
 355  C31  C  CR16  0  -0.276    1.7522  -3.3662   1.9916
 355  C32  C  CR16  0  -0.504    5.5553  -0.2938  -2.1551
 355  C33  C  CR6   0   0.577    6.8603   0.1583  -1.8370
 355  O4   O  O     0  -0.464    7.8124   0.1297  -2.5933
 355  N5   N  N     0  -0.670    6.9969   0.6828  -0.4968
 355  H1   H  HCH3  0   0.252   10.3388   0.7801   0.0735
 355  H2   H  HCH3  0   0.262    9.5610  -0.4623  -0.8965
 355  H3   H  HCH3  0   0.270    9.7465   1.1646  -1.5369
 355  H4   H  HCR6  0   0.288    9.2982   1.8556   1.6315
 355  H5   H  HCR6  0   0.289    7.2600   2.4740   2.9108
 355  H6   H  HCR6  0   0.289    5.0374   1.7646   2.0260
 355  H7   H  HCH2  0   0.323    2.6592   0.3067  -2.2775
 355  H8   H  HCH2  0   0.298    3.1349  -1.3686  -2.3404
 355  H9   H  HCH2  0   0.264   -0.6996   0.7972   2.3186
 355  H10  H  HCH2  0   0.266    0.1834   1.9700   1.3615
 355  H11  H  HCH1  0   0.233   -1.1926   1.4601  -0.6126
 355  H12  H  HCH2  0   0.216   -2.8081   1.9928   1.9103
 355  H13  H  HCH2  0   0.237   -1.9227   3.1914   0.9833
 355  H14  H  HCH2  0   0.240   -4.3381   3.2174   0.4206
 355  H15  H  HCH2  0   0.223   -3.3640   2.8057  -0.9819
 355  H16  H  HCH1  0   0.244   -4.8319   0.8295   0.8142
 355  H17  H  HCH2  0   0.241   -4.0912  -0.9032  -0.7844
 355  H18  H  HCH2  0   0.224   -3.2028   0.3002  -1.7057
 355  H19  H  HCH2  0   0.233   -1.6896  -0.9306  -0.2209
 355  H20  H  HCH2  0   0.217   -2.6531  -0.5183   1.1881
 355  H21  H  HNH1  0   0.403   -6.8856   0.5985   0.3243
 355  H22  H  HCH2  0   0.252   -8.3185   2.0807  -1.5605
 355  H23  H  HCH2  0   0.254   -7.9082   0.5781  -2.3719
 355  H24  H  HCR6  0   0.254   -9.8310   2.1032   0.3624
 355  H25  H  HCR6  0   0.257  -11.6180   0.9524   1.6099
 355  H26  H  HCR6  0   0.258  -11.9816  -1.4779   1.2982
 355  H27  H  HCR6  0   0.258  -10.5444  -2.7427  -0.2688
 355  H28  H  HCR6  0   0.254   -8.7572  -1.5900  -1.5129
 355  H29  H  HCR6  0   0.285    4.0675  -2.7320  -1.0274
 355  H30  H  HCR6  0   0.275    4.2707  -4.7726   0.2496
 355  H31  H  HCR6  0   0.267    2.8011  -5.2201   2.1989
 355  H32  H  HCR6  0   0.269    1.1042  -3.5354   2.8407
 355  H33  H  HCR6  0   0.275    5.4162  -0.7683  -3.1173

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
 355  C1   C2   single    1.500  0.020  1.500
 355  C2   C3   double    1.362  0.020  1.362
 355  C3   C4   single    1.408  0.020  1.408
 355  C4   C5   double    1.354  0.020  1.354
 355  C5   C6   single    1.415  0.020  1.415
 355  C6   N1   double    1.317  0.020  1.317
 355  N1   C7   single    1.330  0.020  1.330
 355  C7   C8   single    1.507  0.020  1.507
 355  C8   N2   single    1.447  0.020  1.447
 355  N2   C9   single    1.372  0.020  1.372
 355  C9   O1   double    1.214  0.020  1.214
 355  C9   N3   single    1.386  0.020  1.386
 355  N3   C10  single    1.466  0.020  1.466
 355  C10  C11  single    1.527  0.020  1.527
 355  C11  C12  single    1.528  0.020  1.528
 355  C12  C13  single    1.524  0.020  1.524
 355  C13  C14  single    1.529  0.020  1.529
 355  C14  C15  single    1.532  0.020  1.532
 355  C15  C16  single    1.525  0.020  1.525
 355  C11  C16  single    1.527  0.020  1.527
 355  C14  C17  single    1.515  0.020  1.515
 355  C17  O2   double    1.225  0.020  1.225
 355  C17  N4   single    1.342  0.020  1.342
 355  N4   C18  single    1.452  0.020  1.452
 355  C18  C19  single    1.503  0.020  1.503
 355  C19  C20  aromatic  1.392  0.020  1.392
 355  C20  C21  aromatic  1.389  0.020  1.389
 355  C21  C22  aromatic  1.389  0.020  1.389
 355  C22  C23  aromatic  1.389  0.020  1.389
 355  C23  C24  aromatic  1.388  0.020  1.388
 355  C19  C24  aromatic  1.393  0.020  1.393
 355  N3   C25  single    1.383  0.020  1.383
 355  C25  O3   double    1.215  0.020  1.215
 355  C25  C26  single    1.461  0.020  1.461
 355  C26  C27  aromatic  1.395  0.020  1.395
 355  N2   C27  single    1.384  0.020  1.384
 355  C27  C28  aromatic  1.399  0.020  1.399
 355  C28  C29  aromatic  1.382  0.020  1.382
 355  C29  C30  aromatic  1.393  0.020  1.393
 355  C30  C31  aromatic  1.378  0.020  1.378
 355  C26  C31  aromatic  1.395  0.020  1.395
 355  C7   C32  double    1.365  0.020  1.365
 355  C32  C33  single    1.417  0.020  1.417
 355  C33  O4   double    1.216  0.020  1.216
 355  C33  N5   single    1.446  0.020  1.446
 355  C2   N5   single    1.395  0.020  1.395
 355  C6   N5   single    1.391  0.020  1.391
 355  C1   H1   single    0.970  0.020  1.090
 355  C1   H2   single    0.970  0.020  1.090
 355  C1   H3   single    0.970  0.020  1.090
 355  C3   H4   single    0.930  0.020  1.080
 355  C4   H5   single    0.930  0.020  1.080
 355  C5   H6   single    0.930  0.020  1.080
 355  C8   H7   single    0.970  0.020  1.090
 355  C8   H8   single    0.970  0.020  1.090
 355  C10  H9   single    0.970  0.020  1.090
 355  C10  H10  single    0.970  0.020  1.090
 355  C11  H11  single    0.970  0.020  1.090
 355  C12  H12  single    0.970  0.020  1.090
 355  C12  H13  single    0.970  0.020  1.090
 355  C13  H14  single    0.970  0.020  1.090
 355  C13  H15  single    0.970  0.020  1.090
 355  C14  H16  single    0.970  0.020  1.090
 355  C15  H17  single    0.970  0.020  1.090
 355  C15  H18  single    0.970  0.020  1.090
 355  C16  H19  single    0.970  0.020  1.090
 355  C16  H20  single    0.970  0.020  1.090
 355  N4   H21  single    0.860  0.020  1.020
 355  C18  H22  single    0.970  0.020  1.090
 355  C18  H23  single    0.970  0.020  1.090
 355  C20  H24  single    0.930  0.020  1.080
 355  C21  H25  single    0.930  0.020  1.080
 355  C22  H26  single    0.930  0.020  1.080
 355  C23  H27  single    0.930  0.020  1.080
 355  C24  H28  single    0.930  0.020  1.080
 355  C28  H29  single    0.930  0.020  1.080
 355  C29  H30  single    0.930  0.020  1.080
 355  C30  H31  single    0.930  0.020  1.080
 355  C31  H32  single    0.930  0.020  1.080
 355  C32  H33  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
 355  H3   C1   H2   107.94  3.000
 355  H3   C1   H1   107.91  3.000
 355  H2   C1   H1   107.79  3.000
 355  H3   C1   C2   113.17  3.000
 355  H2   C1   C2   112.52  3.000
 355  H1   C1   C2   107.29  3.000
 355  N5   C2   C3   118.81  3.000
 355  N5   C2   C1   123.05  3.000
 355  C3   C2   C1   118.06  3.000
 355  H4   C3   C4   119.75  3.000
 355  H4   C3   C2   118.32  3.000
 355  C4   C3   C2   121.91  3.000
 355  H5   C4   C5   120.97  3.000
 355  H5   C4   C3   120.01  3.000
 355  C5   C4   C3   119.00  3.000
 355  H6   C5   C6   116.59  3.000
 355  H6   C5   C4   122.78  3.000
 355  C6   C5   C4   120.62  3.000
 355  N5   C6   N1   123.62  3.000
 355  N5   C6   C5   118.90  3.000
 355  N1   C6   C5   117.49  3.000
 355  C7   N1   C6   118.61  3.000
 355  C32  C7   C8   120.38  3.000
 355  C32  C7   N1   123.03  3.000
 355  C8   C7   N1   116.55  3.000
 355  H8   C8   H7   106.27  3.000
 355  H8   C8   N2   109.48  3.000
 355  H7   C8   N2   108.49  3.000
 355  H8   C8   C7   110.87  3.000
 355  H7   C8   C7   108.88  3.000
 355  N2   C8   C7   112.61  3.000
 355  C27  N2   C9   122.65  3.000
 355  C27  N2   C8   119.61  3.000
 355  C9   N2   C8   117.42  3.000
 355  N3   C9   O1   120.81  3.000
 355  N3   C9   N2   117.28  3.000
 355  O1   C9   N2   121.90  3.000
 355  C25  N3   C10  118.81  3.000
 355  C25  N3   C9   124.67  3.000
 355  C10  N3   C9   116.52  3.000
 355  H10  C10  H9   107.25  3.000
 355  H10  C10  C11  110.01  3.000
 355  H9   C10  C11  109.67  3.000
 355  H10  C10  N3   108.35  3.000
 355  H9   C10  N3   107.03  3.000
 355  C11  C10  N3   114.27  3.000
 355  H11  C11  C16  108.06  3.000
 355  H11  C11  C12  107.65  3.000
 355  C16  C11  C12  110.23  3.000
 355  H11  C11  C10  108.68  3.000
 355  C16  C11  C10  113.28  3.000
 355  C12  C11  C10  108.78  3.000
 355  H13  C12  H12  106.53  3.000
 355  H13  C12  C13  109.64  3.000
 355  H12  C12  C13  109.37  3.000
 355  H13  C12  C11  110.03  3.000
 355  H12  C12  C11  109.36  3.000
 355  C13  C12  C11  111.78  3.000
 355  H15  C13  H14  106.92  3.000
 355  H15  C13  C14  109.33  3.000
 355  H14  C13  C14  110.12  3.000
 355  H15  C13  C12  109.62  3.000
 355  H14  C13  C12  109.71  3.000
 355  C14  C13  C12  111.04  3.000
 355  H16  C14  C17  109.11  3.000
 355  H16  C14  C15  107.98  3.000
 355  C17  C14  C15  110.09  3.000
 355  H16  C14  C13  108.23  3.000
 355  C17  C14  C13  110.96  3.000
 355  C15  C14  C13  110.40  3.000
 355  H18  C15  H17  106.87  3.000
 355  H18  C15  C16  109.37  3.000
 355  H17  C15  C16  109.85  3.000
 355  H18  C15  C14  109.25  3.000
 355  H17  C15  C14  110.05  3.000
 355  C16  C15  C14  111.33  3.000
 355  H20  C16  H19  106.72  3.000
 355  H20  C16  C15  109.74  3.000
 355  H19  C16  C15  108.67  3.000
 355  H20  C16  C11  109.71  3.000
 355  H19  C16  C11  110.65  3.000
 355  C15  C16  C11  111.24  3.000
 355  N4   C17  O2   122.20  3.000
 355  N4   C17  C14  115.55  3.000
 355  O2   C17  C14  122.24  3.000
 355  H21  N4   C18  118.22  3.000
 355  H21  N4   C17  119.00  3.000
 355  C18  N4   C17  122.73  3.000
 355  H23  C18  H22  106.96  3.000
 355  H23  C18  C19  110.25  3.000
 355  H22  C18  C19  110.09  3.000
 355  H23  C18  N4   109.36  3.000
 355  H22  C18  N4   110.30  3.000
 355  C19  C18  N4   109.85  3.000
 355  C24  C19  C20  118.95  3.000
 355  C24  C19  C18  120.53  3.000
 355  C20  C19  C18  120.49  3.000
 355  H24  C20  C21  119.77  3.000
 355  H24  C20  C19  119.60  3.000
 355  C21  C20  C19  120.63  3.000
 355  H25  C21  C22  120.19  3.000
 355  H25  C21  C20  119.78  3.000
 355  C22  C21  C20  120.02  3.000
 355  H26  C22  C23  120.07  3.000
 355  H26  C22  C21  120.19  3.000
 355  C23  C22  C21  119.74  3.000
 355  H27  C23  C24  119.85  3.000
 355  H27  C23  C22  120.08  3.000
 355  C24  C23  C22  120.08  3.000
 355  H28  C24  C23  119.72  3.000
 355  H28  C24  C19  119.71  3.000
 355  C23  C24  C19  120.58  3.000
 355  C26  C25  O3   122.77  3.000
 355  C26  C25  N3   115.59  3.000
 355  O3   C25  N3   121.63  3.000
 355  C31  C26  C27  120.39  3.000
 355  C31  C26  C25  119.43  3.000
 355  C27  C26  C25  120.18  3.000
 355  C28  C27  C26  118.93  3.000
 355  C28  C27  N2   121.92  3.000
 355  C26  C27  N2   119.14  3.000
 355  H29  C28  C29  118.36  3.000
 355  H29  C28  C27  121.77  3.000
 355  C29  C28  C27  119.87  3.000
 355  H30  C29  C30  119.94  3.000
 355  H30  C29  C28  118.78  3.000
 355  C30  C29  C28  121.28  3.000
 355  H31  C30  C31  120.48  3.000
 355  H31  C30  C29  120.54  3.000
 355  C31  C30  C29  118.98  3.000
 355  H32  C31  C30  120.52  3.000
 355  H32  C31  C26  118.94  3.000
 355  C30  C31  C26  120.55  3.000
 355  H33  C32  C33  117.26  3.000
 355  H33  C32  C7   121.64  3.000
 355  C33  C32  C7   121.02  3.000
 355  N5   C33  O4   120.73  3.000
 355  N5   C33  C32  114.26  3.000
 355  O4   C33  C32  125.01  3.000
 355  C33  N5   C6   118.62  3.000
 355  C6   N5   C2   120.43  3.000
 355  C33  N5   C2   120.92  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
 355  CONST_01  C22  C21  C20  C19    0.00   0.0  0
 355  CONST_02  C22  C23  C24  C19    0.00   0.0  0
 355  CONST_03  C23  C24  C19  C20    0.00   0.0  0
 355  CONST_04  C23  C22  C21  C20    0.00   0.0  0
 355  CONST_05  C24  C19  C20  C21    0.00   0.0  0
 355  CONST_06  C24  C23  C22  C21    0.00   0.0  0
 355  CONST_07  C29  C28  C27  C26    0.00   0.0  0
 355  CONST_08  C29  C30  C31  C26    0.00   0.0  0
 355  CONST_09  C30  C31  C26  C27    0.00   0.0  0
 355  CONST_10  C30  C29  C28  C27    0.00   0.0  0
 355  CONST_11  C31  C26  C27  C28    0.00   0.0  0
 355  CONST_12  C31  C30  C29  C28    0.00   0.0  0
 355  CONST_13  C32  C33  N5   C2   180.00   0.0  0
 355  CONST_14  C5   C6   N5   C2     0.00   0.0  0
 355  CONST_15  N1   C6   N5   C2   180.00   0.0  0
 355  CONST_16  C7   N1   C6   C5   180.00   0.0  0
 355  CONST_17  C33  N5   C6   C5   180.00   0.0  0
 355  CONST_18  C32  C33  N5   C6     0.00   0.0  0
 355  CONST_19  C33  N5   C6   N1     0.00   0.0  0
 355  CONST_20  N5   C6   N1   C7     0.00   0.0  0
 355  CONST_21  C25  N3   C9   N2     0.00   0.0  0
 355  CONST_22  C26  C25  N3   C9     0.00   0.0  0
 355  CONST_23  C27  N2   C9   N3     0.00   0.0  0
 355  CONST_24  C21  C20  C19  C18  180.00   0.0  0
 355  CONST_25  C23  C24  C19  C18  180.00   0.0  0
 355  CONST_26  O4   C33  N5   C2     0.00   0.0  0
 355  CONST_27  O4   C33  N5   C6   180.00   0.0  0
 355  CONST_28  N3   C9   N2   C8   180.00   0.0  0
 355  CONST_29  C10  N3   C9   N2   180.00   0.0  0
 355  CONST_30  O3   C25  N3   C9   180.00   0.0  0
 355  CONST_31  C27  N2   C9   O1   180.00   0.0  0
 355  CONST_32  C25  N3   C9   O1   180.00   0.0  0
 355  CONST_33  C26  C25  N3   C10  180.00   0.0  0
 355  CONST_34  H29  C28  C27  N2     0.00   0.0  0
 355  CONST_35  H25  C21  C20  C19  180.00   0.0  0
 355  CONST_36  H27  C23  C24  C19  180.00   0.0  0
 355  CONST_37  H28  C24  C19  C20  180.00   0.0  0
 355  CONST_38  H26  C22  C21  C20  180.00   0.0  0
 355  CONST_39  H24  C20  C21  C22  180.00   0.0  0
 355  CONST_40  H32  C31  C26  C25    0.00   0.0  0
 355  CONST_41  H31  C30  C31  C26  180.00   0.0  0
 355  CONST_42  H30  C29  C28  C27  180.00   0.0  0
 355  CONST_43  O1   C9   N2   C8     0.00   0.0  0
 355  CONST_44  C10  N3   C9   O1     0.00   0.0  0
 355  CONST_45  O3   C25  N3   C10    0.00   0.0  0
 355  CONST_46  C18  N4   C17  C14  180.00   0.0  0
 355  CONST_47  H21  N4   C17  C14    0.00   0.0  0
 355  CONST_48  C18  N4   C17  O2     0.00   0.0  0
 355  Var_01    C14  C13  C12  C11   56.28  30.0  1
 355  Var_02    C14  C15  C16  C11  -56.59  30.0  1
 355  Var_03    N2   C8   C7   N1   -28.51  30.0  3
 355  Var_04    C9   N2   C8   C7    98.05  30.0  3
 355  Var_05    C11  C10  N3   C9    75.42  30.0  3
 355  Var_06    C20  C19  C18  N4    91.35  30.0  2
 355  Var_07    H1   C1   C2   C3     7.86  30.0  3
 355  Var_08    C19  C18  N4   C17  171.66  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
 355  chir_01  C11  C10  C12  C16  positiv
 355  chir_02  C14  C17  C15  C13  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
 355  plan-1  C18  0.020
 355  plan-1  C19  0.020
 355  plan-1  C20  0.020
 355  plan-1  C21  0.020
 355  plan-1  C22  0.020
 355  plan-1  C23  0.020
 355  plan-1  C24  0.020
 355  plan-1  H24  0.020
 355  plan-1  H25  0.020
 355  plan-1  H26  0.020
 355  plan-1  H27  0.020
 355  plan-1  H28  0.020
 355  plan-2  C1   0.020
 355  plan-2  C2   0.020
 355  plan-2  C3   0.020
 355  plan-2  C4   0.020
 355  plan-2  C5   0.020
 355  plan-2  C6   0.020
 355  plan-2  N1   0.020
 355  plan-2  C7   0.020
 355  plan-2  C8   0.020
 355  plan-2  C32  0.020
 355  plan-2  C33  0.020
 355  plan-2  O4   0.020
 355  plan-2  N5   0.020
 355  plan-2  H4   0.020
 355  plan-2  H5   0.020
 355  plan-2  H6   0.020
 355  plan-2  H33  0.020
 355  plan-3  C8   0.020
 355  plan-3  N2   0.020
 355  plan-3  C9   0.020
 355  plan-3  O1   0.020
 355  plan-3  N3   0.020
 355  plan-3  C10  0.020
 355  plan-3  C25  0.020
 355  plan-3  O3   0.020
 355  plan-3  C26  0.020
 355  plan-3  C27  0.020
 355  plan-3  C28  0.020
 355  plan-3  C29  0.020
 355  plan-3  C30  0.020
 355  plan-3  C31  0.020
 355  plan-3  H29  0.020
 355  plan-3  H30  0.020
 355  plan-3  H31  0.020
 355  plan-3  H32  0.020
 355  plan-4  C14  0.020
 355  plan-4  C17  0.020
 355  plan-4  O2   0.020
 355  plan-4  N4   0.020
 355  plan-4  C18  0.020
 355  plan-4  H21  0.020

