# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:21:37 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N([C@H]2CNC[C@@H]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6
#
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
 0LQ  0LQ  (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione  ligand  66  37  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0LQ
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
 0LQ  C1   C  CH1   0  -0.062  -0.8388   1.2868  -0.3602
 0LQ  N1   N  NT    0  -0.501  -1.4388   0.5113   0.7112
 0LQ  C2   C  C     0   0.448  -0.6350  -0.1904   1.5469
 0LQ  O1   O  O     0  -0.441  -1.0449  -0.7833   2.5225
 0LQ  C3   C  C     0   0.469   0.8559  -0.3893   1.1720
 0LQ  O2   O  O     0  -0.431   1.4370  -1.3219   1.6804
 0LQ  N2   N  NT    0  -0.497   1.3790   0.4643   0.2723
 0LQ  C4   C  CH1   0  -0.237   2.7669   0.3809  -0.1702
 0LQ  C5   C  CR6   0   0.122   3.7482   1.0764   0.7503
 0LQ  C6   C  CR16  0  -0.284   4.9223   1.5735   0.1869
 0LQ  C7   C  CR16  0  -0.243   5.8770   2.2030   0.9701
 0LQ  C8   C  CR16  0  -0.266   5.6656   2.3545   2.3350
 0LQ  C9   C  CR16  0  -0.237   4.4936   1.8756   2.9013
 0LQ  C10  C  CR16  0  -0.306   3.5404   1.2391   2.1147
 0LQ  C11  C  CR6   0   0.161   3.1450  -1.0445  -0.5390
 0LQ  C12  C  CR16  0  -0.287   4.1809  -1.7312   0.0787
 0LQ  C13  C  CR16  0  -0.246   4.5072  -3.0210  -0.3210
 0LQ  C14  C  CR16  0  -0.268   3.7980  -3.6392  -1.3409
 0LQ  C15  C  CR16  0  -0.247   2.7623  -2.9554  -1.9661
 0LQ  C16  C  CR16  0  -0.281   2.4443  -1.6655  -1.5695
 0LQ  C17  C  CH1   0  -0.125   0.5843   1.6500   0.0258
 0LQ  C18  C  CH2   0  -0.288   0.9858   2.5593  -1.1216
 0LQ  N3   N  NH1   0  -0.612  -0.2226   3.3610  -1.3154
 0LQ  C19  C  CH2   0  -0.273  -1.3600   2.6956  -0.6719
 0LQ  C20  C  CH1   0  -0.190  -2.8737   0.2030   0.8305
 0LQ  C21  C  CR6   0   0.073  -3.7468   1.0628  -0.0552
 0LQ  C22  C  CR16  0  -0.294  -4.3652   2.1845   0.4865
 0LQ  C23  C  CR16  0  -0.245  -5.1591   3.0058  -0.3023
 0LQ  C24  C  CR16  0  -0.258  -5.3456   2.7077  -1.6448
 0LQ  C25  C  CR16  0  -0.244  -4.7458   1.5784  -2.1895
 0LQ  C26  C  CR16  0  -0.263  -3.9579   0.7568  -1.3974
 0LQ  C27  C  CR6   0   0.125  -3.1543  -1.2675   0.5798
 0LQ  C28  C  CR16  0  -0.295  -4.2400  -1.8547   1.2211
 0LQ  C29  C  CR16  0  -0.242  -4.5767  -3.1784   0.9791
 0LQ  C30  C  CR16  0  -0.268  -3.8270  -3.9356   0.0876
 0LQ  C31  C  CR16  0  -0.243  -2.7411  -3.3574  -0.5546
 0LQ  C32  C  CR16  0  -0.300  -2.4068  -2.0317  -0.3090
 0LQ  H1   H  HCH1  0   0.260  -0.8193   0.7052  -1.2920
 0LQ  H2   H  HCH1  0   0.297   2.7955   0.9336  -1.1120
 0LQ  H3   H  HCR6  0   0.255   5.0913   1.4656  -0.8787
 0LQ  H4   H  HCR6  0   0.258   6.7817   2.5832   0.5138
 0LQ  H5   H  HCR6  0   0.258   6.4068   2.8486   2.9495
 0LQ  H6   H  HCR6  0   0.258   4.3150   1.9948   3.9621
 0LQ  H7   H  HCR6  0   0.253   2.6392   0.8755   2.5884
 0LQ  H8   H  HCR6  0   0.249   4.7386  -1.2668   0.8816
 0LQ  H9   H  HCR6  0   0.254   5.3156  -3.5457   0.1717
 0LQ  H10  H  HCR6  0   0.255   4.0513  -4.6452  -1.6493
 0LQ  H11  H  HCR6  0   0.255   2.2052  -3.4247  -2.7669
 0LQ  H12  H  HCR6  0   0.244   1.6395  -1.1372  -2.0687
 0LQ  H13  H  HCH1  0   0.284   0.5489   2.2606   0.9382
 0LQ  H14  H  HCH2  0   0.248   1.8499   3.1792  -0.8722
 0LQ  H15  H  HCH2  0   0.231   1.2429   1.9733  -2.0115
 0LQ  H16  H  HNH1  0   0.366  -0.4014   3.4913  -2.2992
 0LQ  H18  H  HCH2  0   0.259  -2.2229   2.7075  -1.3308
 0LQ  H19  H  HCH2  0   0.228  -1.6421   3.2000   0.2575
 0LQ  H20  H  HCH1  0   0.289  -3.1590   0.4195   1.8629
 0LQ  H21  H  HCR6  0   0.260  -4.2163   2.4245   1.5327
 0LQ  H22  H  HCR6  0   0.260  -5.6304   3.8774   0.1327
 0LQ  H23  H  HCR6  0   0.261  -5.9633   3.3459  -2.2632
 0LQ  H24  H  HCR6  0   0.260  -4.8948   1.3353  -3.2335
 0LQ  H25  H  HCR6  0   0.263  -3.5019  -0.1224  -1.8351
 0LQ  H26  H  HCR6  0   0.252  -4.8275  -1.2694   1.9192
 0LQ  H27  H  HCR6  0   0.257  -5.4214  -3.6209   1.4910
 0LQ  H28  H  HCR6  0   0.257  -4.0848  -4.9693  -0.1018
 0LQ  H29  H  HCR6  0   0.258  -2.1495  -3.9385  -1.2501
 0LQ  H30  H  HCR6  0   0.245  -1.5538  -1.6060  -0.8247

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
 0LQ  C30  C29  aromatic  1.389  0.020  1.389
 0LQ  C30  C31  aromatic  1.388  0.020  1.388
 0LQ  C29  C28  aromatic  1.387  0.020  1.387
 0LQ  C31  C32  aromatic  1.389  0.020  1.389
 0LQ  C13  C14  aromatic  1.388  0.020  1.388
 0LQ  C13  C12  aromatic  1.389  0.020  1.389
 0LQ  C28  C27  aromatic  1.391  0.020  1.391
 0LQ  C14  C15  aromatic  1.390  0.020  1.390
 0LQ  C32  C27  aromatic  1.390  0.020  1.390
 0LQ  C12  C11  aromatic  1.388  0.020  1.388
 0LQ  C27  C20  single    1.518  0.020  1.518
 0LQ  N3   C19  single    1.466  0.020  1.466
 0LQ  N3   C18  single    1.463  0.020  1.463
 0LQ  C19  C1   single    1.534  0.020  1.534
 0LQ  C15  C16  aromatic  1.386  0.020  1.386
 0LQ  C18  C17  single    1.518  0.020  1.518
 0LQ  C1   N1   single    1.452  0.020  1.452
 0LQ  C1   C17  single    1.519  0.020  1.519
 0LQ  C11  C16  aromatic  1.392  0.020  1.392
 0LQ  C11  C4   single    1.520  0.020  1.520
 0LQ  N1   C20  single    1.472  0.020  1.472
 0LQ  N1   C2   single    1.355  0.020  1.355
 0LQ  C20  C21  single    1.512  0.020  1.512
 0LQ  C17  N2   single    1.448  0.020  1.448
 0LQ  N2   C3   single    1.346  0.020  1.346
 0LQ  N2   C4   single    1.459  0.020  1.459
 0LQ  C3   C2   single    1.550  0.020  1.550
 0LQ  C3   O2   double    1.211  0.020  1.211
 0LQ  C4   C5   single    1.515  0.020  1.515
 0LQ  C2   O1   double    1.213  0.020  1.213
 0LQ  C21  C22  aromatic  1.391  0.020  1.391
 0LQ  C21  C26  aromatic  1.393  0.020  1.393
 0LQ  C22  C23  aromatic  1.388  0.020  1.388
 0LQ  C26  C25  aromatic  1.387  0.020  1.387
 0LQ  C5   C6   aromatic  1.394  0.020  1.394
 0LQ  C5   C10  aromatic  1.390  0.020  1.390
 0LQ  C23  C24  aromatic  1.388  0.020  1.388
 0LQ  C6   C7   aromatic  1.386  0.020  1.386
 0LQ  C10  C9   aromatic  1.390  0.020  1.390
 0LQ  C25  C24  aromatic  1.390  0.020  1.390
 0LQ  C7   C8   aromatic  1.389  0.020  1.389
 0LQ  C9   C8   aromatic  1.387  0.020  1.387
 0LQ  C1   H1   single    0.970  0.020  1.090
 0LQ  C4   H2   single    0.970  0.020  1.090
 0LQ  C6   H3   single    0.930  0.020  1.080
 0LQ  C7   H4   single    0.930  0.020  1.080
 0LQ  C8   H5   single    0.930  0.020  1.080
 0LQ  C9   H6   single    0.930  0.020  1.080
 0LQ  C10  H7   single    0.930  0.020  1.080
 0LQ  C12  H8   single    0.930  0.020  1.080
 0LQ  C13  H9   single    0.930  0.020  1.080
 0LQ  C14  H10  single    0.930  0.020  1.080
 0LQ  C15  H11  single    0.930  0.020  1.080
 0LQ  C16  H12  single    0.930  0.020  1.080
 0LQ  C17  H13  single    0.970  0.020  1.090
 0LQ  C18  H14  single    0.970  0.020  1.090
 0LQ  C18  H15  single    0.970  0.020  1.090
 0LQ  N3   H16  single    0.890  0.020  1.040
 0LQ  C19  H18  single    0.970  0.020  1.090
 0LQ  C19  H19  single    0.970  0.020  1.090
 0LQ  C20  H20  single    0.970  0.020  1.090
 0LQ  C22  H21  single    0.930  0.020  1.080
 0LQ  C23  H22  single    0.930  0.020  1.080
 0LQ  C24  H23  single    0.930  0.020  1.080
 0LQ  C25  H24  single    0.930  0.020  1.080
 0LQ  C26  H25  single    0.930  0.020  1.080
 0LQ  C28  H26  single    0.930  0.020  1.080
 0LQ  C29  H27  single    0.930  0.020  1.080
 0LQ  C30  H28  single    0.930  0.020  1.080
 0LQ  C31  H29  single    0.930  0.020  1.080
 0LQ  C32  H30  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
 0LQ  H1   C1   C19  108.65  3.000
 0LQ  H1   C1   C17  109.00  3.000
 0LQ  C19  C1   C17   98.65  3.000
 0LQ  H1   C1   N1   110.51  3.000
 0LQ  C17  C1   N1   109.11  3.000
 0LQ  C19  C1   N1   119.99  3.000
 0LQ  C20  N1   C2   114.81  3.000
 0LQ  C2   N1   C1   119.10  3.000
 0LQ  C20  N1   C1   125.04  3.000
 0LQ  C3   C2   O1   117.18  3.000
 0LQ  O1   C2   N1   123.27  3.000
 0LQ  C3   C2   N1   119.19  3.000
 0LQ  N2   C3   O2   125.64  3.000
 0LQ  O2   C3   C2   117.31  3.000
 0LQ  N2   C3   C2   117.00  3.000
 0LQ  C17  N2   C4   121.13  3.000
 0LQ  C4   N2   C3   122.42  3.000
 0LQ  C17  N2   C3   114.81  3.000
 0LQ  H2   C4   C11  104.99  3.000
 0LQ  H2   C4   C5   105.94  3.000
 0LQ  C11  C4   C5   114.63  3.000
 0LQ  H2   C4   N2   104.92  3.000
 0LQ  C5   C4   N2   113.94  3.000
 0LQ  C11  C4   N2   111.33  3.000
 0LQ  C10  C5   C6   118.75  3.000
 0LQ  C10  C5   C4   123.61  3.000
 0LQ  C6   C5   C4   117.64  3.000
 0LQ  H3   C6   C7   119.55  3.000
 0LQ  H3   C6   C5   119.54  3.000
 0LQ  C7   C6   C5   120.92  3.000
 0LQ  H4   C7   C8   120.20  3.000
 0LQ  H4   C7   C6   119.81  3.000
 0LQ  C8   C7   C6   119.99  3.000
 0LQ  H5   C8   C9   120.30  3.000
 0LQ  H5   C8   C7   120.23  3.000
 0LQ  C9   C8   C7   119.47  3.000
 0LQ  H6   C9   C10  119.47  3.000
 0LQ  H6   C9   C8   120.10  3.000
 0LQ  C10  C9   C8   120.43  3.000
 0LQ  H7   C10  C9   118.53  3.000
 0LQ  H7   C10  C5   121.03  3.000
 0LQ  C9   C10  C5   120.44  3.000
 0LQ  C16  C11  C12  118.97  3.000
 0LQ  C16  C11  C4   118.20  3.000
 0LQ  C12  C11  C4   122.80  3.000
 0LQ  H8   C12  C13  119.39  3.000
 0LQ  H8   C12  C11  120.16  3.000
 0LQ  C13  C12  C11  120.44  3.000
 0LQ  H9   C13  C14  120.02  3.000
 0LQ  H9   C13  C12  119.64  3.000
 0LQ  C14  C13  C12  120.34  3.000
 0LQ  H10  C14  C15  120.24  3.000
 0LQ  H10  C14  C13  120.26  3.000
 0LQ  C15  C14  C13  119.50  3.000
 0LQ  H11  C15  C16  119.80  3.000
 0LQ  H11  C15  C14  120.20  3.000
 0LQ  C16  C15  C14  120.00  3.000
 0LQ  H12  C16  C15  119.45  3.000
 0LQ  H12  C16  C11  119.80  3.000
 0LQ  C15  C16  C11  120.75  3.000
 0LQ  H13  C17  C18  107.66  3.000
 0LQ  H13  C17  N2   109.35  3.000
 0LQ  C18  C17  N2   118.29  3.000
 0LQ  H13  C17  C1   108.29  3.000
 0LQ  N2   C17  C1   111.20  3.000
 0LQ  C18  C17  C1   101.47  3.000
 0LQ  H15  C18  H14  107.65  3.000
 0LQ  H15  C18  N3   112.29  3.000
 0LQ  H14  C18  N3   111.88  3.000
 0LQ  H15  C18  C17  110.82  3.000
 0LQ  H14  C18  C17  112.12  3.000
 0LQ  N3   C18  C17  102.12  3.000
 0LQ  H16  N3   C19  110.45  3.000
 0LQ  H16  N3   C18  110.27  3.000
 0LQ  C19  N3   C18  109.50  3.000
 0LQ  H19  C19  H18  107.78  3.000
 0LQ  H19  C19  N3   111.31  3.000
 0LQ  H18  C19  N3   110.19  3.000
 0LQ  H19  C19  C1   109.78  3.000
 0LQ  H18  C19  C1   113.79  3.000
 0LQ  N3   C19  C1   104.02  3.000
 0LQ  H20  C20  C27  107.44  3.000
 0LQ  H20  C20  C21  106.86  3.000
 0LQ  C27  C20  C21  110.33  3.000
 0LQ  H20  C20  N1   106.82  3.000
 0LQ  C21  C20  N1   113.34  3.000
 0LQ  C27  C20  N1   111.69  3.000
 0LQ  C26  C21  C22  119.03  3.000
 0LQ  C26  C21  C20  121.81  3.000
 0LQ  C22  C21  C20  119.16  3.000
 0LQ  H21  C22  C23  119.75  3.000
 0LQ  H21  C22  C21  119.57  3.000
 0LQ  C23  C22  C21  120.68  3.000
 0LQ  H22  C23  C24  120.23  3.000
 0LQ  H22  C23  C22  119.81  3.000
 0LQ  C24  C23  C22  119.96  3.000
 0LQ  H23  C24  C25  120.10  3.000
 0LQ  H23  C24  C23  120.18  3.000
 0LQ  C25  C24  C23  119.72  3.000
 0LQ  H24  C25  C26  119.75  3.000
 0LQ  H24  C25  C24  120.08  3.000
 0LQ  C26  C25  C24  120.18  3.000
 0LQ  H25  C26  C25  119.30  3.000
 0LQ  H25  C26  C21  120.28  3.000
 0LQ  C25  C26  C21  120.42  3.000
 0LQ  C32  C27  C28  118.84  3.000
 0LQ  C32  C27  C20  122.59  3.000
 0LQ  C28  C27  C20  118.50  3.000
 0LQ  H26  C28  C29  119.74  3.000
 0LQ  H26  C28  C27  119.47  3.000
 0LQ  C29  C28  C27  120.79  3.000
 0LQ  H27  C29  C30  120.12  3.000
 0LQ  H27  C29  C28  119.81  3.000
 0LQ  C30  C29  C28  120.07  3.000
 0LQ  H28  C30  C31  120.23  3.000
 0LQ  H28  C30  C29  120.29  3.000
 0LQ  C31  C30  C29  119.48  3.000
 0LQ  H29  C31  C32  119.63  3.000
 0LQ  H29  C31  C30  120.10  3.000
 0LQ  C32  C31  C30  120.27  3.000
 0LQ  H30  C32  C31  118.69  3.000
 0LQ  H30  C32  C27  120.76  3.000
 0LQ  C31  C32  C27  120.54  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
 0LQ  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 0LQ  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 0LQ  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 0LQ  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 0LQ  CONST_05  C10  C5   C6   C7      0.00   0.0  0
 0LQ  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 0LQ  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 0LQ  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 0LQ  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 0LQ  CONST_10  C15  C16  C11  C12     0.00   0.0  0
 0LQ  CONST_11  C16  C15  C14  C13     0.00   0.0  0
 0LQ  CONST_12  C16  C11  C12  C13     0.00   0.0  0
 0LQ  CONST_13  C24  C23  C22  C21     0.00   0.0  0
 0LQ  CONST_14  C24  C25  C26  C21     0.00   0.0  0
 0LQ  CONST_15  C25  C26  C21  C22     0.00   0.0  0
 0LQ  CONST_16  C25  C24  C23  C22     0.00   0.0  0
 0LQ  CONST_17  C26  C21  C22  C23     0.00   0.0  0
 0LQ  CONST_18  C26  C25  C24  C23     0.00   0.0  0
 0LQ  CONST_19  C30  C29  C28  C27     0.00   0.0  0
 0LQ  CONST_20  C30  C31  C32  C27     0.00   0.0  0
 0LQ  CONST_21  C31  C30  C29  C28     0.00   0.0  0
 0LQ  CONST_22  C31  C32  C27  C28     0.00   0.0  0
 0LQ  CONST_23  C32  C31  C30  C29     0.00   0.0  0
 0LQ  CONST_24  C32  C27  C28  C29     0.00   0.0  0
 0LQ  CONST_25  C3   C2   N1   C1      0.00   0.0  0
 0LQ  CONST_26  C17  N2   C3   C2      0.00   0.0  0
 0LQ  CONST_27  C13  C12  C11  C4    180.00   0.0  0
 0LQ  CONST_28  C15  C16  C11  C4    180.00   0.0  0
 0LQ  CONST_29  C7   C6   C5   C4    180.00   0.0  0
 0LQ  CONST_30  C9   C10  C5   C4    180.00   0.0  0
 0LQ  CONST_31  C29  C28  C27  C20   180.00   0.0  0
 0LQ  CONST_32  C31  C32  C27  C20   180.00   0.0  0
 0LQ  CONST_33  C23  C22  C21  C20   180.00   0.0  0
 0LQ  CONST_34  C25  C26  C21  C20   180.00   0.0  0
 0LQ  CONST_35  O1   C2   N1   C1    180.00   0.0  0
 0LQ  CONST_36  C4   N2   C3   C2    180.00   0.0  0
 0LQ  CONST_38  C17  N2   C3   O2    180.00   0.0  0
 0LQ  CONST_39  H4   C7   C6   C5    180.00   0.0  0
 0LQ  CONST_40  H6   C9   C10  C5    180.00   0.0  0
 0LQ  CONST_41  H7   C10  C5   C6    180.00   0.0  0
 0LQ  CONST_42  H5   C8   C7   C6    180.00   0.0  0
 0LQ  CONST_43  H3   C6   C7   C8    180.00   0.0  0
 0LQ  CONST_44  H9   C13  C12  C11   180.00   0.0  0
 0LQ  CONST_45  H11  C15  C16  C11   180.00   0.0  0
 0LQ  CONST_46  H10  C14  C13  C12   180.00   0.0  0
 0LQ  CONST_47  H12  C16  C11  C12   180.00   0.0  0
 0LQ  CONST_48  H8   C12  C13  C14   180.00   0.0  0
 0LQ  CONST_49  H22  C23  C22  C21   180.00   0.0  0
 0LQ  CONST_50  H24  C25  C26  C21   180.00   0.0  0
 0LQ  CONST_51  H25  C26  C21  C22   180.00   0.0  0
 0LQ  CONST_52  H23  C24  C23  C22   180.00   0.0  0
 0LQ  CONST_53  H21  C22  C23  C24   180.00   0.0  0
 0LQ  CONST_54  H27  C29  C28  C27   180.00   0.0  0
 0LQ  CONST_55  H29  C31  C32  C27   180.00   0.0  0
 0LQ  CONST_56  H28  C30  C29  C28   180.00   0.0  0
 0LQ  CONST_57  H30  C32  C27  C28   180.00   0.0  0
 0LQ  CONST_58  H26  C28  C29  C30   180.00   0.0  0
 0LQ  CONST_60  C4   N2   C3   O2      0.00   0.0  0
 0LQ  Var_01    C18  N3   C19  C1    -12.85  30.0  1
 0LQ  Var_02    N2   C3   C2   N1     19.88  30.0  1
 0LQ  Var_03    C19  N3   C18  C17   -17.56  30.0  1
 0LQ  Var_04    C27  C20  N1   C1    109.96  30.0  3
 0LQ  Var_05    C28  C27  C20  N1    150.39  30.0  2
 0LQ  Var_06    C22  C21  C20  N1    -97.37  30.0  2
 0LQ  Var_07    C11  C4   N2   C3     47.54  30.0  3
 0LQ  Var_08    C12  C11  C4   N2   -121.25  30.0  2
 0LQ  Var_09    C6   C5   C4   N2   -152.04  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
 0LQ  chir_01  C1   C19  N1  C17  positiv
 0LQ  chir_02  C17  N2   C1  C18  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
 0LQ  plan-1  C4   0.020
 0LQ  plan-1  C5   0.020
 0LQ  plan-1  C6   0.020
 0LQ  plan-1  C7   0.020
 0LQ  plan-1  C8   0.020
 0LQ  plan-1  C9   0.020
 0LQ  plan-1  C10  0.020
 0LQ  plan-1  H3   0.020
 0LQ  plan-1  H4   0.020
 0LQ  plan-1  H5   0.020
 0LQ  plan-1  H6   0.020
 0LQ  plan-1  H7   0.020
 0LQ  plan-2  C4   0.020
 0LQ  plan-2  C11  0.020
 0LQ  plan-2  C12  0.020
 0LQ  plan-2  C13  0.020
 0LQ  plan-2  C14  0.020
 0LQ  plan-2  C15  0.020
 0LQ  plan-2  C16  0.020
 0LQ  plan-2  H8   0.020
 0LQ  plan-2  H9   0.020
 0LQ  plan-2  H10  0.020
 0LQ  plan-2  H11  0.020
 0LQ  plan-2  H12  0.020
 0LQ  plan-3  C20  0.020
 0LQ  plan-3  C21  0.020
 0LQ  plan-3  C22  0.020
 0LQ  plan-3  C23  0.020
 0LQ  plan-3  C24  0.020
 0LQ  plan-3  C25  0.020
 0LQ  plan-3  C26  0.020
 0LQ  plan-3  H21  0.020
 0LQ  plan-3  H22  0.020
 0LQ  plan-3  H23  0.020
 0LQ  plan-3  H24  0.020
 0LQ  plan-3  H25  0.020
 0LQ  plan-4  C20  0.020
 0LQ  plan-4  C27  0.020
 0LQ  plan-4  C28  0.020
 0LQ  plan-4  C29  0.020
 0LQ  plan-4  C30  0.020
 0LQ  plan-4  C31  0.020
 0LQ  plan-4  C32  0.020
 0LQ  plan-4  H26  0.020
 0LQ  plan-4  H27  0.020
 0LQ  plan-4  H28  0.020
 0LQ  plan-4  H29  0.020
 0LQ  plan-4  H30  0.020
 0LQ  plan-5  C1   0.020
 0LQ  plan-5  N1   0.020
 0LQ  plan-5  C2   0.020
 0LQ  plan-5  O1   0.020
 0LQ  plan-5  C3   0.020
 0LQ  plan-5  C20  0.020
 0LQ  plan-6  C2   0.020
 0LQ  plan-6  C3   0.020
 0LQ  plan-6  O2   0.020
 0LQ  plan-6  N2   0.020
 0LQ  plan-6  C4   0.020
 0LQ  plan-6  C17  0.020

