# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 07:20:19 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCN(CC1CN(C1)Cc2ccc(Cl)cc2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
#
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
 Q34  Q34  5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine  ligand  71  39  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q34
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
 Q34  O3   O   O      0  -0.611  234.6598  173.7065  226.9551
 Q34  C24  C   C      0   0.397  234.4392  173.4348  225.7519
 Q34  O2   O   OC    -1  -0.595  233.4036  173.7016  225.1138
 Q34  C23  C   CH1    0  -0.218  235.5842  172.7089  224.9977
 Q34  N7   N   NH2    0  -0.784  235.2400  172.2240  223.6690
 Q34  C22  C   CH2    0  -0.459  236.8110  173.6220  224.9199
 Q34  C21  C   CH2    0  -0.274  238.0590  172.9655  224.3397
 Q34  N5   N   NT     0  -0.417  238.5110  171.7956  225.0760
 Q34  C9   C   CH2    0  -0.310  239.3323  170.8891  224.2951
 Q34  C8   C   CH1    0   0.026  238.8454  169.4514  224.3530
 Q34  C7   C   CH1    0  -0.005  239.5943  168.4905  223.4256
 Q34  O1   O   OH1    0  -0.660  240.7400  167.9086  223.9757
 Q34  C6   C   CH1    0  -0.048  238.5366  167.4164  223.1761
 Q34  O    O   OH1    0  -0.660  238.4068  166.5533  224.2735
 Q34  O4   O   O2     0  -0.490  237.4892  169.3887  223.9089
 Q34  C5   C   CH1    0   0.185  237.2623  168.2606  223.1289
 Q34  N4   N   NR5    0  -0.537  236.9276  168.6831  221.7729
 Q34  C2   C   CR56   0   0.484  236.3542  167.8859  220.8272
 Q34  N2   N   N      0  -0.458  236.0373  166.5955  220.9248
 Q34  C1   C   CR16   0   0.038  235.4852  166.1455  219.8114
 Q34  N1   N   N      0  -0.471  235.2374  166.8083  218.6847
 Q34  C4   C   CR15   0   0.098  237.0367  169.9250  221.2102
 Q34  N3   N   N      0  -0.451  236.5934  169.9779  219.9874
 Q34  C3   C   CR56   0  -0.002  236.1592  168.7052  219.7263
 Q34  C    C   CR6    0   0.453  235.5647  168.1027  218.6024
 Q34  N    N   NH2    0  -0.816  235.3278  168.7647  217.4680
 Q34  C10  C   CH2    0  -0.270  239.0673  172.1190  226.3733
 Q34  C11  C   CH1    0  -0.325  239.2093  170.9191  227.2967
 Q34  C20  C   CH2    0  -0.261  239.2793  171.3107  228.7845
 Q34  N6   N   NT     0  -0.411  237.8387  171.0734  228.8778
 Q34  C12  C   CH2    0  -0.272  237.8743  170.2534  227.6660
 Q34  C13  C   CH2    0  -0.317  237.2947  170.5036  230.0767
 Q34  C14  C   CR6    0   0.096  235.7987  170.3413  229.9864
 Q34  C19  C   CR16   0  -0.303  235.0269  171.2088  229.2186
 Q34  C18  C   CR16   0  -0.206  233.6474  171.0768  229.1580
 Q34  C17  C   CR6    0  -0.054  233.0317  170.0634  229.8745
 Q34  CL   CL  CL     0  -0.139  231.3058  169.8882  229.8005
 Q34  C16  C   CR16   0  -0.199  233.7751  169.1822  230.6434
 Q34  C15  C   CR16   0  -0.311  235.1545  169.3264  230.6880
 Q34  H4   H   HCH1   0   0.223  235.8663  171.8375  225.5984
 Q34  H33  H   HNH2   0   0.332  234.5097  171.5279  223.7559
 Q34  H32  H   HNH2   0   0.321  234.8034  172.9846  223.1602
 Q34  H28  H   HCH2   0   0.224  237.0133  174.0302  225.9111
 Q34  H29  H   HCH2   0   0.216  236.5762  174.4869  224.2880
 Q34  H27  H   HCH2   0   0.234  237.8283  172.6484  223.3225
 Q34  H26  H   HCH2   0   0.191  238.8526  173.7278  224.2550
 Q34  H11  H   HCH2   0   0.227  240.3846  170.9087  224.6166
 Q34  H12  H   HCH2   0   0.239  239.3396  171.2058  223.2478
 Q34  H3   H   HCH1   0   0.240  238.8987  169.0724  225.3791
 Q34  H2   H   HCH1   0   0.231  239.8164  168.9978  222.4747
 Q34  H10  H   HOH1   0   0.464  241.4223  168.5791  224.0805
 Q34  H1   H   HCH1   0   0.259  238.7052  166.8685  222.2413
 Q34  H9   H   HOH1   0   0.455  239.2840  166.2392  224.5197
 Q34  H    H   HCH1   0   0.276  236.4054  167.6922  223.5036
 Q34  H7   H   HCR6   0   0.249  235.1946  165.1002  219.8101
 Q34  H8   H   HCR5   0   0.301  237.4455  170.7637  221.7501
 Q34  H5   H   HNH2   0   0.401  234.8417  168.3131  216.7124
 Q34  H6   H   HNH2   0   0.410  235.5003  169.7523  217.3987
 Q34  H13  H   HCH2   0   0.201  240.0509  172.6144  226.2841
 Q34  H14  H   HCH2   0   0.233  238.4027  172.8368  226.8591
 Q34  H15  H   HCH1   0   0.248  239.9978  170.2441  226.9632
 Q34  H25  H   HCH2   0   0.211  239.8781  170.5976  229.3667
 Q34  H24  H   HCH2   0   0.222  239.6037  172.3258  229.0325
 Q34  H16  H   HCH2   0   0.236  237.0344  170.3876  226.9806
 Q34  H17  H   HCH2   0   0.208  237.9910  169.1797  227.8736
 Q34  H18  H   HCH2   0   0.207  237.7524  169.5298  230.3209
 Q34  H19  H   HCH2   0   0.253  237.5337  171.1708  230.9121
 Q34  H23  H   HCR6   0   0.256  235.4958  171.9957  228.6425
 Q34  H22  H   HCR6   0   0.267  233.0674  171.7611  228.5534
 Q34  H21  H   HCR6   0   0.273  233.2907  168.3870  231.1942
 Q34  H20  H   HCR6   0   0.255  235.7354  168.6280  231.2788

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
 Q34  N    C    single    1.335  0.020  1.335
 Q34  C    N1   aromatic  1.338  0.020  1.338
 Q34  C    C3   aromatic  1.407  0.020  1.407
 Q34  N1   C1   aromatic  1.330  0.020  1.330
 Q34  C3   N3   aromatic  1.370  0.020  1.370
 Q34  C3   C2   aromatic  1.386  0.020  1.386
 Q34  N3   C4   aromatic  1.302  0.020  1.302
 Q34  C1   N2   aromatic  1.322  0.020  1.322
 Q34  C2   N2   aromatic  1.332  0.020  1.332
 Q34  C2   N4   aromatic  1.363  0.020  1.363
 Q34  C4   N4   aromatic  1.368  0.020  1.368
 Q34  N4   C5   single    1.459  0.020  1.459
 Q34  C5   C6   single    1.529  0.020  1.529
 Q34  C5   O4   single    1.390  0.020  1.390
 Q34  C6   C7   single    1.528  0.020  1.528
 Q34  C6   O    single    1.402  0.020  1.402
 Q34  C7   C8   single    1.531  0.020  1.531
 Q34  C7   O1   single    1.398  0.020  1.398
 Q34  O4   C8   single    1.428  0.020  1.428
 Q34  C21  C22  single    1.525  0.020  1.525
 Q34  C21  N5   single    1.454  0.020  1.454
 Q34  N7   C23  single    1.456  0.020  1.456
 Q34  C9   C8   single    1.519  0.020  1.519
 Q34  C9   N5   single    1.451  0.020  1.451
 Q34  C22  C23  single    1.531  0.020  1.531
 Q34  N5   C10  single    1.448  0.020  1.448
 Q34  C23  C24  single    1.551  0.020  1.551
 Q34  C10  C11  single    1.521  0.020  1.521
 Q34  O2   C24  deloc     1.245  0.020  1.245
 Q34  C24  O3   deloc     1.253  0.020  1.253
 Q34  C11  C12  single    1.537  0.020  1.537
 Q34  C11  C20  single    1.540  0.020  1.540
 Q34  C12  N6   single    1.464  0.020  1.464
 Q34  CL   C17  single    1.736  0.020  1.736
 Q34  C20  N6   single    1.463  0.020  1.463
 Q34  N6   C13  single    1.435  0.020  1.435
 Q34  C17  C18  aromatic  1.385  0.020  1.385
 Q34  C17  C16  aromatic  1.386  0.020  1.386
 Q34  C18  C19  aromatic  1.387  0.020  1.387
 Q34  C16  C15  aromatic  1.388  0.020  1.388
 Q34  C19  C14  aromatic  1.392  0.020  1.392
 Q34  C15  C14  aromatic  1.392  0.020  1.392
 Q34  C14  C13  single    1.508  0.020  1.508
 Q34  C23  H4   single    0.970  0.020  1.090
 Q34  N7   H33  single    0.890  0.020  1.040
 Q34  N7   H32  single    0.890  0.020  1.040
 Q34  C22  H28  single    0.970  0.020  1.090
 Q34  C22  H29  single    0.970  0.020  1.090
 Q34  C21  H27  single    0.970  0.020  1.090
 Q34  C21  H26  single    0.970  0.020  1.090
 Q34  C9   H11  single    0.970  0.020  1.090
 Q34  C9   H12  single    0.970  0.020  1.090
 Q34  C8   H3   single    0.970  0.020  1.090
 Q34  C7   H2   single    0.970  0.020  1.090
 Q34  O1   H10  single    0.850  0.020  0.980
 Q34  C6   H1   single    0.970  0.020  1.090
 Q34  O    H9   single    0.850  0.020  0.980
 Q34  C5   H    single    0.970  0.020  1.090
 Q34  C1   H7   single    0.930  0.020  1.080
 Q34  C4   H8   single    0.930  0.020  1.080
 Q34  N    H5   single    0.860  0.020  1.020
 Q34  N    H6   single    0.860  0.020  1.020
 Q34  C10  H13  single    0.970  0.020  1.090
 Q34  C10  H14  single    0.970  0.020  1.090
 Q34  C11  H15  single    0.970  0.020  1.090
 Q34  C20  H25  single    0.970  0.020  1.090
 Q34  C20  H24  single    0.970  0.020  1.090
 Q34  C12  H16  single    0.970  0.020  1.090
 Q34  C12  H17  single    0.970  0.020  1.090
 Q34  C13  H18  single    0.970  0.020  1.090
 Q34  C13  H19  single    0.970  0.020  1.090
 Q34  C19  H23  single    0.930  0.020  1.080
 Q34  C18  H22  single    0.930  0.020  1.080
 Q34  C16  H21  single    0.930  0.020  1.080
 Q34  C15  H20  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
 Q34  C23  C24  O2   117.70  3.000
 Q34  O2   C24  O3   126.30  3.000
 Q34  C23  C24  O3   115.99  3.000
 Q34  H4   C23  C22  107.21  3.000
 Q34  H4   C23  N7   107.25  3.000
 Q34  C22  C23  N7   109.98  3.000
 Q34  H4   C23  C24  107.20  3.000
 Q34  C22  C23  C24  109.69  3.000
 Q34  N7   C23  C24  115.16  3.000
 Q34  H32  N7   H33  104.37  3.000
 Q34  H32  N7   C23  108.06  3.000
 Q34  H33  N7   C23  108.73  3.000
 Q34  H29  C22  H28  105.55  3.000
 Q34  H29  C22  C21  107.19  3.000
 Q34  H28  C22  C21  110.80  3.000
 Q34  H29  C22  C23  109.15  3.000
 Q34  H28  C22  C23  109.00  3.000
 Q34  C21  C22  C23  114.73  3.000
 Q34  H26  C21  H27  106.35  3.000
 Q34  H26  C21  N5   111.78  3.000
 Q34  H27  C21  N5   107.71  3.000
 Q34  H26  C21  C22  108.69  3.000
 Q34  H27  C21  C22  107.88  3.000
 Q34  N5   C21  C22  114.08  3.000
 Q34  C10  N5   C9   113.84  3.000
 Q34  C10  N5   C21  113.16  3.000
 Q34  C9   N5   C21  113.95  3.000
 Q34  H12  C9   H11  105.55  3.000
 Q34  H12  C9   C8   108.22  3.000
 Q34  H11  C9   C8   108.19  3.000
 Q34  H12  C9   N5   109.76  3.000
 Q34  H11  C9   N5   111.89  3.000
 Q34  C8   C9   N5   112.91  3.000
 Q34  H3   C8   O4   108.81  3.000
 Q34  H3   C8   C7   109.06  3.000
 Q34  O4   C8   C7   104.39  3.000
 Q34  H3   C8   C9   110.34  3.000
 Q34  O4   C8   C9   109.51  3.000
 Q34  C7   C8   C9   114.46  3.000
 Q34  H2   C7   C6   108.82  3.000
 Q34  H2   C7   O1   111.50  3.000
 Q34  C6   C7   O1   109.82  3.000
 Q34  H2   C7   C8   109.44  3.000
 Q34  O1   C7   C8   115.08  3.000
 Q34  C6   C7   C8   101.63  3.000
 Q34  H10  O1   C7   109.51  3.000
 Q34  H1   C6   C5   112.19  3.000
 Q34  H1   C6   O    111.95  3.000
 Q34  C5   C6   O    106.67  3.000
 Q34  H1   C6   C7   112.58  3.000
 Q34  O    C6   C7   111.65  3.000
 Q34  C5   C6   C7   101.17  3.000
 Q34  H9   O    C6   108.44  3.000
 Q34  C5   O4   C8   111.41  3.000
 Q34  H    C5   N4   106.79  3.000
 Q34  H    C5   O4   110.93  3.000
 Q34  N4   C5   O4   108.90  3.000
 Q34  H    C5   C6   110.80  3.000
 Q34  O4   C5   C6   107.14  3.000
 Q34  N4   C5   C6   112.31  3.000
 Q34  C4   N4   C2   106.20  3.000
 Q34  C4   N4   C5   128.82  3.000
 Q34  C2   N4   C5   124.88  3.000
 Q34  C3   C2   N2   126.67  3.000
 Q34  N2   C2   N4   127.99  3.000
 Q34  C3   C2   N4   105.34  3.000
 Q34  C1   N2   C2   111.56  3.000
 Q34  H7   C1   N1   115.41  3.000
 Q34  H7   C1   N2   116.16  3.000
 Q34  N1   C1   N2   128.43  3.000
 Q34  C    N1   C1   119.24  3.000
 Q34  H8   C4   N3   124.61  3.000
 Q34  H8   C4   N4   122.05  3.000
 Q34  N3   C4   N4   113.34  3.000
 Q34  C3   N3   C4   104.43  3.000
 Q34  C    C3   N3   133.16  3.000
 Q34  N3   C3   C2   110.69  3.000
 Q34  C    C3   C2   116.15  3.000
 Q34  N    C    C3   122.79  3.000
 Q34  C3   C    N1   117.95  3.000
 Q34  N    C    N1   119.26  3.000
 Q34  H6   N    H5   118.20  3.000
 Q34  H6   N    C    121.03  3.000
 Q34  H5   N    C    120.12  3.000
 Q34  H14  C10  H13  106.44  3.000
 Q34  H14  C10  C11  107.77  3.000
 Q34  H13  C10  C11  108.64  3.000
 Q34  H14  C10  N5   108.15  3.000
 Q34  H13  C10  N5   111.70  3.000
 Q34  C11  C10  N5   113.80  3.000
 Q34  H15  C11  C12  115.69  3.000
 Q34  H15  C11  C20  114.84  3.000
 Q34  C12  C11  C20   85.27  3.000
 Q34  H15  C11  C10  111.73  3.000
 Q34  C20  C11  C10  112.97  3.000
 Q34  C12  C11  C10  113.99  3.000
 Q34  H24  C20  H25  108.70  3.000
 Q34  H24  C20  N6   115.33  3.000
 Q34  H25  C20  N6   113.44  3.000
 Q34  H24  C20  C11  117.93  3.000
 Q34  H25  C20  C11  111.83  3.000
 Q34  N6   C20  C11   88.60  3.000
 Q34  C13  N6   C12  118.59  3.000
 Q34  C13  N6   C20  119.41  3.000
 Q34  C12  N6   C20   90.81  3.000
 Q34  H17  C12  H16  108.67  3.000
 Q34  H17  C12  N6   113.16  3.000
 Q34  H16  C12  N6   115.59  3.000
 Q34  H17  C12  C11  112.09  3.000
 Q34  H16  C12  C11  117.64  3.000
 Q34  N6   C12  C11   88.70  3.000
 Q34  H19  C13  H18  106.16  3.000
 Q34  H19  C13  C14  109.13  3.000
 Q34  H18  C13  C14  109.26  3.000
 Q34  H19  C13  N6   108.22  3.000
 Q34  H18  C13  N6   112.22  3.000
 Q34  C14  C13  N6   111.65  3.000
 Q34  C15  C14  C19  118.41  3.000
 Q34  C15  C14  C13  120.51  3.000
 Q34  C19  C14  C13  121.07  3.000
 Q34  H23  C19  C18  118.48  3.000
 Q34  H23  C19  C14  120.43  3.000
 Q34  C18  C19  C14  121.08  3.000
 Q34  H22  C18  C17  120.90  3.000
 Q34  H22  C18  C19  119.83  3.000
 Q34  C17  C18  C19  119.27  3.000
 Q34  C16  C17  CL   119.52  3.000
 Q34  C16  C17  C18  120.91  3.000
 Q34  CL   C17  C18  119.57  3.000
 Q34  H21  C16  C15  120.35  3.000
 Q34  H21  C16  C17  120.64  3.000
 Q34  C15  C16  C17  119.01  3.000
 Q34  H20  C15  C16  118.91  3.000
 Q34  H20  C15  C14  119.78  3.000
 Q34  C16  C15  C14  121.31  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
 Q34  CONST_01  C    C3   C2   N4    180.00   0.0  0
 Q34  CONST_02  N3   C3   C2   N4      0.00   0.0  0
 Q34  CONST_03  C1   N2   C2   N4    180.00   0.0  0
 Q34  CONST_04  C3   N3   C4   N4      0.00   0.0  0
 Q34  CONST_05  N1   C    C3   C2      0.00   0.0  0
 Q34  CONST_06  C4   N3   C3   C2      0.00   0.0  0
 Q34  CONST_07  N1   C1   N2   C2      0.00   0.0  0
 Q34  CONST_08  N3   C4   N4   C2      0.00   0.0  0
 Q34  CONST_09  C    N1   C1   N2      0.00   0.0  0
 Q34  CONST_10  C    C3   C2   N2      0.00   0.0  0
 Q34  CONST_11  N3   C3   C2   N2    180.00   0.0  0
 Q34  CONST_12  C4   N4   C2   N2    180.00   0.0  0
 Q34  CONST_13  C3   C    N1   C1      0.00   0.0  0
 Q34  CONST_14  C3   C2   N2   C1      0.00   0.0  0
 Q34  CONST_15  N3   C3   C    N1    180.00   0.0  0
 Q34  CONST_16  C    C3   N3   C4    180.00   0.0  0
 Q34  CONST_17  C3   C2   N4   C4      0.00   0.0  0
 Q34  CONST_18  C17  C18  C19  C14     0.00   0.0  0
 Q34  CONST_19  C17  C16  C15  C14     0.00   0.0  0
 Q34  CONST_20  C16  C17  C18  C19     0.00   0.0  0
 Q34  CONST_21  C16  C15  C14  C19     0.00   0.0  0
 Q34  CONST_22  C15  C16  C17  C18     0.00   0.0  0
 Q34  CONST_23  C15  C14  C19  C18     0.00   0.0  0
 Q34  CONST_24  C3   C2   N4   C5    180.00   0.0  0
 Q34  CONST_25  N2   C2   N4   C5      0.00   0.0  0
 Q34  CONST_26  N3   C4   N4   C5    180.00   0.0  0
 Q34  CONST_27  N    C    C3   C2    180.00   0.0  0
 Q34  CONST_28  N    C    N1   C1    180.00   0.0  0
 Q34  CONST_29  N    C    C3   N3      0.00   0.0  0
 Q34  CONST_30  C18  C19  C14  C13   180.00   0.0  0
 Q34  CONST_31  C16  C15  C14  C13   180.00   0.0  0
 Q34  CONST_32  CL   C17  C18  C19   180.00   0.0  0
 Q34  CONST_33  C15  C16  C17  CL    180.00   0.0  0
 Q34  CONST_34  H8   C4   N4   C5      0.00   0.0  0
 Q34  CONST_35  H7   C1   N2   C2    180.00   0.0  0
 Q34  CONST_36  H22  C18  C19  C14   180.00   0.0  0
 Q34  CONST_37  H21  C16  C15  C14   180.00   0.0  0
 Q34  CONST_38  H20  C15  C14  C19   180.00   0.0  0
 Q34  CONST_39  H23  C19  C18  C17   180.00   0.0  0
 Q34  CONST_40  H5   N    C    N1      0.00   0.0  0
 Q34  CONST_41  H6   N    C    N1    180.00   0.0  0
 Q34  Var_01    C20  N6   C12  C11   -19.78  30.0  1
 Q34  Var_02    C14  C13  N6   C20   179.75  30.0  3
 Q34  Var_03    C19  C14  C13  N6    -30.10  30.0  2
 Q34  Var_04    C8   C9   N5   C21  -128.41  30.0  3
 Q34  Var_05    C11  C10  N5   C21   164.97  30.0  3
 Q34  Var_06    N5   C21  C22  C23   -59.00  30.0  2
 Q34  Var_07    C9   N5   C21  C22   157.56  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
 Q34  chir_01  C23  N7   C22  C24  negativ
 Q34  chir_02  C8   O4   C7   C9   negativ
 Q34  chir_03  C7   O1   C8   C6   positiv
 Q34  chir_04  C6   O    C7   C5   positiv
 Q34  chir_05  C5   O4   N4   C6   negativ
 Q34  chir_06  C11  C20  C12  C10  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
 Q34  plan-1  C    0.020
 Q34  plan-1  N    0.020
 Q34  plan-1  H5   0.020
 Q34  plan-1  H6   0.020
 Q34  plan-2  C13  0.020
 Q34  plan-2  C14  0.020
 Q34  plan-2  C19  0.020
 Q34  plan-2  C18  0.020
 Q34  plan-2  C17  0.020
 Q34  plan-2  CL   0.020
 Q34  plan-2  C16  0.020
 Q34  plan-2  C15  0.020
 Q34  plan-2  H23  0.020
 Q34  plan-2  H22  0.020
 Q34  plan-2  H21  0.020
 Q34  plan-2  H20  0.020
 Q34  plan-3  C5   0.020
 Q34  plan-3  N4   0.020
 Q34  plan-3  C2   0.020
 Q34  plan-3  N2   0.020
 Q34  plan-3  C1   0.020
 Q34  plan-3  N1   0.020
 Q34  plan-3  C4   0.020
 Q34  plan-3  N3   0.020
 Q34  plan-3  C3   0.020
 Q34  plan-3  C    0.020
 Q34  plan-3  N    0.020
 Q34  plan-3  H7   0.020
 Q34  plan-3  H8   0.020
 Q34  plan-4  O3   0.020
 Q34  plan-4  C24  0.020
 Q34  plan-4  O2   0.020
 Q34  plan-4  C23  0.020

