# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 04:50:54 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: 5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN5CCCC5)cc4
#
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
 XR8  XR8  5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide  ligand  68  34  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XR8
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
 XR8  C01  C  CH3   0  -0.668  11.4687  -11.3395  30.2028
 XR8  C02  C  CH1   0  -0.155  11.2685  -11.0671  31.6891
 XR8  N03  N  NH1   0  -0.626  10.8301   -9.6992  31.8722
 XR8  C04  C  C     0   0.490  10.9036   -9.0665  33.0574
 XR8  C05  C  CR6   0  -0.058  10.2608   -7.7141  33.0871
 XR8  C06  C  CR6   0   0.053  10.9575   -6.5947  33.5468
 XR8  C07  C  CH3   0  -0.729  12.3910   -6.6415  33.9960
 XR8  C08  C  CR16  0  -0.286  10.2631   -5.3851  33.5527
 XR8  C09  C  CR16  0  -0.324   8.9428   -5.2846  33.1568
 XR8  C10  C  CR6   0   0.357   8.2415   -6.4126  32.7147
 XR8  N11  N  NH1   0  -0.687   6.9132   -6.3100  32.3649
 XR8  C12  C  C     0  -0.149   6.2406   -7.3721  31.6850
 XR8  C13  C  C     0  -0.274   6.5643   -7.7100  30.2112
 XR8  N14  N  N     0  -0.608   5.1205   -7.8551  29.9747
 XR8  C15  C  C     0  -0.279   4.8221   -7.0765  31.1850
 XR8  C16  C  CR16  0  -0.367   8.9342   -7.6253  32.6707
 XR8  O17  O  O     0  -0.473  11.4404   -9.5583  34.0388
 XR8  C18  C  CR6   0   0.176  10.2957  -12.0593  32.2927
 XR8  C19  C  CR16  0  -0.396  10.7728  -13.1520  33.0023
 XR8  C20  C  CR6   0   0.166   9.9076  -14.1159  33.5261
 XR8  C21  C  CR5   0  -0.222  10.4137  -15.2641  34.2761
 XR8  C22  C  CR15  0  -0.225   9.7969  -15.9695  35.2740
 XR8  C23  C  CR15  0  -0.193  10.5894  -17.0272  35.7849
 XR8  C24  C  CR5   0  -0.177  11.8085  -17.1255  35.1811
 XR8  C25  C  CH2   0  -0.333  12.8922  -18.1283  35.4319
 XR8  N26  N  NT    0  -0.416  12.4840  -19.4646  35.0629
 XR8  C27  C  CH2   0  -0.276  12.2499  -19.6456  33.6401
 XR8  C28  C  CH2   0  -0.464  12.1872  -21.1660  33.4694
 XR8  C29  C  CH2   0  -0.463  12.9662  -21.7228  34.6805
 XR8  C30  C  CH2   0  -0.277  13.4684  -20.4763  35.4063
 XR8  S31  S  S2    0   0.219  11.9797  -15.9213  33.9674
 XR8  C32  C  CR16  0  -0.335   8.5348  -13.9571  33.3287
 XR8  C33  C  CR16  0  -0.218   8.0514  -12.8603  32.6327
 XR8  C34  C  CR16  0  -0.323   8.9233  -11.9146  32.1132
 XR8  H1   H  HCH3  0   0.249  11.8235  -12.3581  30.0536
 XR8  H2   H  HCH3  0   0.234  10.5357  -11.2259  29.6475
 XR8  H3   H  HCH3  0   0.246  12.2076  -10.6579  29.7804
 XR8  H4   H  HCH1  0   0.261  12.2329  -11.1839  32.1897
 XR8  H5   H  HNH1  0   0.407  10.3920   -9.2291  31.0955
 XR8  H6   H  HCH3  0   0.237  13.0245   -7.1961  33.3029
 XR8  H7   H  HCH3  0   0.240  12.7956   -5.6330  34.0735
 XR8  H8   H  HCH3  0   0.242  12.4973   -7.1121  34.9738
 XR8  H9   H  HCR6  0   0.247  10.7762   -4.4879  33.8788
 XR8  H10  H  HCR6  0   0.256   8.4444   -4.3225  33.1883
 XR8  H11  H  HNH1  0   0.377   6.6231   -5.3827  32.0926
 XR8  H12  H  H     0   0.253   6.2545   -8.2739  32.3021
 XR8  H13  H  H     0   0.222   7.1606   -8.6034  30.0092
 XR8  H14  H  H     0   0.212   7.0249   -6.8551  29.7028
 XR8  H15  H  H     0   0.346   4.7877   -7.4415  29.1140
 XR8  H17  H  H     0   0.215   4.6764   -6.0044  31.0047
 XR8  H18  H  H     0   0.228   3.9878   -7.4434  31.7863
 XR8  H19  H  HCR6  0   0.277   8.4346   -8.5214  32.3236
 XR8  H20  H  HCR6  0   0.247  11.8420  -13.2414  33.1649
 XR8  H21  H  HCR5  0   0.259   8.8131  -15.7245  35.6505
 XR8  H22  H  HCR5  0   0.258  10.2697  -17.6881  36.5789
 XR8  H23  H  HCH2  0   0.259  13.1350  -18.1254  36.4982
 XR8  H24  H  HCH2  0   0.214  13.8124  -17.8227  34.9046
 XR8  H26  H  HCH2  0   0.192  13.0786  -19.2291  33.0420
 XR8  H27  H  HCH2  0   0.235  11.3363  -19.1408  33.3217
 XR8  H28  H  HCH2  0   0.235  11.1555  -21.5175  33.4780
 XR8  H29  H  HCH2  0   0.234  12.6224  -21.4715  32.5186
 XR8  H30  H  HCH2  0   0.234  12.3083  -22.3035  35.3273
 XR8  H31  H  HCH2  0   0.233  13.7889  -22.3742  34.3880
 XR8  H32  H  HCH2  0   0.234  13.5372  -20.6032  36.4889
 XR8  H33  H  HCH2  0   0.192  14.4737  -20.2027  35.0428
 XR8  H34  H  HCR6  0   0.252   7.8429  -14.6991  33.7062
 XR8  H35  H  HCR6  0   0.256   6.9849  -12.7490  32.4849
 XR8  H36  H  HCR6  0   0.255   8.5295  -11.0638  31.5694

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
 XR8  C01  C02  single    1.524  0.020  1.524
 XR8  N14  C13  single    1.470  0.020  1.470
 XR8  N14  C15  single    1.470  0.020  1.470
 XR8  C34  C33  aromatic  1.387  0.020  1.387
 XR8  C34  C18  aromatic  1.392  0.020  1.392
 XR8  C02  N03  single    1.448  0.020  1.448
 XR8  C02  C18  single    1.515  0.020  1.515
 XR8  C13  C12  single    1.546  0.020  1.546
 XR8  N03  C04  single    1.346  0.020  1.346
 XR8  C33  C32  aromatic  1.386  0.020  1.386
 XR8  C18  C19  aromatic  1.387  0.020  1.387
 XR8  C15  C12  single    1.533  0.020  1.533
 XR8  C32  C20  aromatic  1.396  0.020  1.396
 XR8  C04  C05  single    1.498  0.020  1.498
 XR8  C04  O17  double    1.222  0.020  1.222
 XR8  C12  N11  single    1.429  0.020  1.429
 XR8  C19  C20  aromatic  1.397  0.020  1.397
 XR8  C05  C16  aromatic  1.393  0.020  1.393
 XR8  C05  C06  aromatic  1.396  0.020  1.396
 XR8  C07  C06  single    1.503  0.020  1.503
 XR8  C16  C10  aromatic  1.397  0.020  1.397
 XR8  C06  C08  aromatic  1.395  0.020  1.395
 XR8  C10  C09  aromatic  1.400  0.020  1.400
 XR8  C10  N11  single    1.377  0.020  1.377
 XR8  C08  C09  aromatic  1.382  0.020  1.382
 XR8  C20  C21  single    1.462  0.020  1.462
 XR8  C28  C27  single    1.531  0.020  1.531
 XR8  C28  C29  single    1.544  0.020  1.544
 XR8  C21  S31  aromatic  1.726  0.020  1.726
 XR8  C21  C22  aromatic  1.369  0.020  1.369
 XR8  C27  N26  single    1.453  0.020  1.453
 XR8  S31  C24  aromatic  1.718  0.020  1.718
 XR8  C29  C30  single    1.527  0.020  1.527
 XR8  C22  C23  aromatic  1.417  0.020  1.417
 XR8  N26  C30  single    1.453  0.020  1.453
 XR8  N26  C25  single    1.445  0.020  1.445
 XR8  C24  C23  aromatic  1.364  0.020  1.364
 XR8  C24  C25  single    1.498  0.020  1.498
 XR8  C01  H1   single    0.970  0.020  1.090
 XR8  C01  H2   single    0.970  0.020  1.090
 XR8  C01  H3   single    0.970  0.020  1.090
 XR8  C02  H4   single    0.970  0.020  1.090
 XR8  N03  H5   single    0.860  0.020  1.020
 XR8  C07  H6   single    0.970  0.020  1.090
 XR8  C07  H7   single    0.970  0.020  1.090
 XR8  C07  H8   single    0.970  0.020  1.090
 XR8  C08  H9   single    0.930  0.020  1.080
 XR8  C09  H10  single    0.930  0.020  1.080
 XR8  N11  H11  single    0.890  0.020  1.040
 XR8  C12  H12  single    0.970  0.020  1.090
 XR8  C13  H13  single    0.970  0.020  1.090
 XR8  C13  H14  single    0.970  0.020  1.090
 XR8  N14  H15  single    0.890  0.020  1.040
 XR8  C15  H17  single    0.970  0.020  1.090
 XR8  C15  H18  single    0.970  0.020  1.090
 XR8  C16  H19  single    0.930  0.020  1.080
 XR8  C19  H20  single    0.930  0.020  1.080
 XR8  C22  H21  single    0.930  0.020  1.080
 XR8  C23  H22  single    0.930  0.020  1.080
 XR8  C25  H23  single    0.970  0.020  1.090
 XR8  C25  H24  single    0.970  0.020  1.090
 XR8  C27  H26  single    0.970  0.020  1.090
 XR8  C27  H27  single    0.970  0.020  1.090
 XR8  C28  H28  single    0.970  0.020  1.090
 XR8  C28  H29  single    0.970  0.020  1.090
 XR8  C29  H30  single    0.970  0.020  1.090
 XR8  C29  H31  single    0.970  0.020  1.090
 XR8  C30  H32  single    0.970  0.020  1.090
 XR8  C30  H33  single    0.970  0.020  1.090
 XR8  C32  H34  single    0.930  0.020  1.080
 XR8  C33  H35  single    0.930  0.020  1.080
 XR8  C34  H36  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
 XR8  H3   C01  H2   108.48  3.000
 XR8  H3   C01  H1   108.11  3.000
 XR8  H2   C01  H1   107.83  3.000
 XR8  H3   C01  C02  110.80  3.000
 XR8  H2   C01  C02  111.42  3.000
 XR8  H1   C01  C02  110.10  3.000
 XR8  H4   C02  C18  108.31  3.000
 XR8  H4   C02  N03  108.07  3.000
 XR8  C18  C02  N03  111.95  3.000
 XR8  H4   C02  C01  108.16  3.000
 XR8  C18  C02  C01  110.85  3.000
 XR8  N03  C02  C01  109.39  3.000
 XR8  H5   N03  C04  118.89  3.000
 XR8  H5   N03  C02  118.33  3.000
 XR8  C04  N03  C02  122.62  3.000
 XR8  O17  C04  C05  122.42  3.000
 XR8  O17  C04  N03  122.83  3.000
 XR8  C05  C04  N03  114.75  3.000
 XR8  C16  C05  C06  121.49  3.000
 XR8  C06  C05  C04  121.08  3.000
 XR8  C16  C05  C04  117.41  3.000
 XR8  C08  C06  C07  120.04  3.000
 XR8  C08  C06  C05  116.63  3.000
 XR8  C07  C06  C05  123.32  3.000
 XR8  H8   C07  H7   107.43  3.000
 XR8  H8   C07  H6   107.09  3.000
 XR8  H7   C07  H6   107.47  3.000
 XR8  H8   C07  C06  111.99  3.000
 XR8  H7   C07  C06  110.28  3.000
 XR8  H6   C07  C06  112.33  3.000
 XR8  H9   C08  C09  118.57  3.000
 XR8  H9   C08  C06  118.91  3.000
 XR8  C09  C08  C06  122.51  3.000
 XR8  H10  C09  C10  119.60  3.000
 XR8  H10  C09  C08  119.70  3.000
 XR8  C10  C09  C08  120.70  3.000
 XR8  C16  C10  N11  122.33  3.000
 XR8  N11  C10  C09  120.22  3.000
 XR8  C16  C10  C09  117.44  3.000
 XR8  H11  N11  C12  114.79  3.000
 XR8  H11  N11  C10  114.47  3.000
 XR8  C12  N11  C10  121.28  3.000
 XR8  H12  C12  C15  110.80  3.000
 XR8  H12  C12  C13  110.81  3.000
 XR8  C15  C12  C13   85.69  3.000
 XR8  H12  C12  N11  109.80  3.000
 XR8  C15  C12  N11  116.58  3.000
 XR8  C13  C12  N11  121.15  3.000
 XR8  H14  C13  H13  108.82  3.000
 XR8  H14  C13  N14  114.53  3.000
 XR8  H13  C13  N14  115.17  3.000
 XR8  H14  C13  C12  111.08  3.000
 XR8  H13  C13  C12  117.97  3.000
 XR8  N14  C13  C12   88.24  3.000
 XR8  H15  N14  C15  114.67  3.000
 XR8  H15  N14  C13  114.81  3.000
 XR8  C15  N14  C13   90.84  3.000
 XR8  H18  C15  H17  108.51  3.000
 XR8  H18  C15  N14  115.51  3.000
 XR8  H17  C15  N14  114.17  3.000
 XR8  H18  C15  C12  117.56  3.000
 XR8  H17  C15  C12  111.40  3.000
 XR8  N14  C15  C12   88.77  3.000
 XR8  H19  C16  C10  119.97  3.000
 XR8  H19  C16  C05  118.83  3.000
 XR8  C10  C16  C05  121.19  3.000
 XR8  C34  C18  C19  119.14  3.000
 XR8  C19  C18  C02  119.92  3.000
 XR8  C34  C18  C02  120.91  3.000
 XR8  H20  C19  C20  119.81  3.000
 XR8  H20  C19  C18  118.71  3.000
 XR8  C20  C19  C18  121.47  3.000
 XR8  C32  C20  C21  120.15  3.000
 XR8  C21  C20  C19  121.32  3.000
 XR8  C32  C20  C19  118.52  3.000
 XR8  S31  C21  C22  110.06  3.000
 XR8  C22  C21  C20  128.52  3.000
 XR8  S31  C21  C20  121.42  3.000
 XR8  H21  C22  C23  123.52  3.000
 XR8  H21  C22  C21  123.16  3.000
 XR8  C23  C22  C21  113.30  3.000
 XR8  H22  C23  C24  123.03  3.000
 XR8  H22  C23  C22  123.75  3.000
 XR8  C24  C23  C22  113.21  3.000
 XR8  S31  C24  C25  121.03  3.000
 XR8  C25  C24  C23  128.38  3.000
 XR8  S31  C24  C23  110.56  3.000
 XR8  H24  C25  H23  106.26  3.000
 XR8  H24  C25  N26  111.69  3.000
 XR8  H23  C25  N26  108.31  3.000
 XR8  H24  C25  C24  109.74  3.000
 XR8  H23  C25  C24  108.79  3.000
 XR8  N26  C25  C24  111.84  3.000
 XR8  C30  N26  C27  104.71  3.000
 XR8  C30  N26  C25  113.09  3.000
 XR8  C27  N26  C25  114.25  3.000
 XR8  H27  C27  H26  107.22  3.000
 XR8  H27  C27  C28  113.11  3.000
 XR8  H26  C27  C28  110.18  3.000
 XR8  H27  C27  N26  111.28  3.000
 XR8  H26  C27  N26  111.27  3.000
 XR8  C28  C27  N26  103.85  3.000
 XR8  H29  C28  H28  107.13  3.000
 XR8  H29  C28  C29  112.45  3.000
 XR8  H28  C28  C29  110.80  3.000
 XR8  H29  C28  C27  111.07  3.000
 XR8  H28  C28  C27  110.98  3.000
 XR8  C29  C28  C27  104.48  3.000
 XR8  H31  C29  H30  107.25  3.000
 XR8  H31  C29  C30  111.55  3.000
 XR8  H30  C29  C30  110.56  3.000
 XR8  H31  C29  C28  112.71  3.000
 XR8  H30  C29  C28  110.67  3.000
 XR8  C30  C29  C28  104.15  3.000
 XR8  H33  C30  H32  107.34  3.000
 XR8  H33  C30  C29  110.20  3.000
 XR8  H32  C30  C29  113.39  3.000
 XR8  H33  C30  N26  111.52  3.000
 XR8  H32  C30  N26  110.97  3.000
 XR8  C29  C30  N26  103.48  3.000
 XR8  C24  S31  C21   92.87  3.000
 XR8  H34  C32  C33  119.64  3.000
 XR8  H34  C32  C20  120.08  3.000
 XR8  C33  C32  C20  120.27  3.000
 XR8  H35  C33  C34  119.87  3.000
 XR8  H35  C33  C32  119.58  3.000
 XR8  C34  C33  C32  120.55  3.000
 XR8  H36  C34  C33  119.65  3.000
 XR8  H36  C34  C18  120.31  3.000
 XR8  C33  C34  C18  120.04  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
 XR8  CONST_01  C09  C10  C16  C05    0.00   0.0  0
 XR8  CONST_02  C09  C08  C06  C05    0.00   0.0  0
 XR8  CONST_03  C10  C16  C05  C06    0.00   0.0  0
 XR8  CONST_04  C10  C09  C08  C06    0.00   0.0  0
 XR8  CONST_05  C16  C05  C06  C08    0.00   0.0  0
 XR8  CONST_06  C16  C10  C09  C08    0.00   0.0  0
 XR8  CONST_07  C32  C33  C34  C18    0.00   0.0  0
 XR8  CONST_08  C32  C20  C19  C18    0.00   0.0  0
 XR8  CONST_09  C21  C20  C19  C18  180.00   0.0  0
 XR8  CONST_10  C33  C34  C18  C19    0.00   0.0  0
 XR8  CONST_11  C33  C32  C20  C19    0.00   0.0  0
 XR8  CONST_14  C34  C33  C32  C20    0.00   0.0  0
 XR8  CONST_15  C34  C18  C19  C20    0.00   0.0  0
 XR8  CONST_16  C24  S31  C21  C20  180.00   0.0  0
 XR8  CONST_17  C23  C22  C21  C20  180.00   0.0  0
 XR8  CONST_18  C33  C32  C20  C21  180.00   0.0  0
 XR8  CONST_19  C23  C24  S31  C21    0.00   0.0  0
 XR8  CONST_20  C24  C23  C22  C21    0.00   0.0  0
 XR8  CONST_22  C24  S31  C21  C22    0.00   0.0  0
 XR8  CONST_23  S31  C24  C23  C22    0.00   0.0  0
 XR8  CONST_24  S31  C21  C22  C23    0.00   0.0  0
 XR8  CONST_26  C33  C34  C18  C02  180.00   0.0  0
 XR8  CONST_27  C20  C19  C18  C02  180.00   0.0  0
 XR8  CONST_28  C10  C16  C05  C04  180.00   0.0  0
 XR8  CONST_29  C08  C06  C05  C04  180.00   0.0  0
 XR8  CONST_30  N11  C10  C16  C05  180.00   0.0  0
 XR8  CONST_31  C16  C05  C06  C07  180.00   0.0  0
 XR8  CONST_32  C09  C08  C06  C07  180.00   0.0  0
 XR8  CONST_33  N11  C10  C09  C08  180.00   0.0  0
 XR8  CONST_34  C25  C24  S31  C21  180.00   0.0  0
 XR8  CONST_35  C25  C24  C23  C22  180.00   0.0  0
 XR8  CONST_36  C12  N11  C10  C09  180.00   0.0  0
 XR8  CONST_37  C16  C10  N11  C12    0.00   0.0  0
 XR8  CONST_38  H9   C08  C06  C05  180.00   0.0  0
 XR8  CONST_39  H19  C16  C05  C06  180.00   0.0  0
 XR8  CONST_40  H10  C09  C08  C06  180.00   0.0  0
 XR8  CONST_41  H35  C33  C34  C18  180.00   0.0  0
 XR8  CONST_42  H36  C34  C18  C19  180.00   0.0  0
 XR8  CONST_43  H34  C32  C20  C19  180.00   0.0  0
 XR8  CONST_44  H21  C22  C21  C20    0.00   0.0  0
 XR8  CONST_45  H20  C19  C20  C21    0.00   0.0  0
 XR8  CONST_46  H22  C23  C22  C21  180.00   0.0  0
 XR8  CONST_48  C05  C04  N03  C02  180.00   0.0  0
 XR8  CONST_49  H5   N03  C04  C05    0.00   0.0  0
 XR8  CONST_50  O17  C04  N03  C02    0.00   0.0  0
 XR8  Var_01    C15  N14  C13  C12   19.40  30.0  1
 XR8  Var_02    C29  C28  C27  N26  -23.18  30.0  1
 XR8  Var_03    C28  C29  C30  N26   27.62  30.0  1
 XR8  Var_04    C30  C29  C28  C27   -2.68  30.0  1
 XR8  Var_05    C29  C30  N26  C27  -43.78  30.0  1
 XR8  Var_06    C30  N26  C27  C28   41.98  30.0  1
 XR8  Var_07    N26  C25  C24  C23   65.32  30.0  2
 XR8  Var_08    C27  N26  C25  C24   65.58  30.0  2
 XR8  Var_09    C16  C05  C04  N03   53.64  30.0  2
 XR8  Var_10    H6   C07  C06  C05   46.12  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
 XR8  chir_01  C02  C01  N03  C18  negativ
 XR8  chir_02  C12  C13  C15  N11  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
 XR8  plan-1  C20  0.020
 XR8  plan-1  C21  0.020
 XR8  plan-1  C22  0.020
 XR8  plan-1  C23  0.020
 XR8  plan-1  C24  0.020
 XR8  plan-1  C25  0.020
 XR8  plan-1  S31  0.020
 XR8  plan-1  H21  0.020
 XR8  plan-1  H22  0.020
 XR8  plan-2  C10  0.020
 XR8  plan-2  N11  0.020
 XR8  plan-2  C12  0.020
 XR8  plan-2  H11  0.020
 XR8  plan-3  C04  0.020
 XR8  plan-3  C05  0.020
 XR8  plan-3  C06  0.020
 XR8  plan-3  C07  0.020
 XR8  plan-3  C08  0.020
 XR8  plan-3  C09  0.020
 XR8  plan-3  C10  0.020
 XR8  plan-3  N11  0.020
 XR8  plan-3  C16  0.020
 XR8  plan-3  H9   0.020
 XR8  plan-3  H10  0.020
 XR8  plan-3  H19  0.020
 XR8  plan-4  C02  0.020
 XR8  plan-4  C18  0.020
 XR8  plan-4  C19  0.020
 XR8  plan-4  C20  0.020
 XR8  plan-4  C21  0.020
 XR8  plan-4  C32  0.020
 XR8  plan-4  C33  0.020
 XR8  plan-4  C34  0.020
 XR8  plan-4  H20  0.020
 XR8  plan-4  H34  0.020
 XR8  plan-4  H35  0.020
 XR8  plan-4  H36  0.020
 XR8  plan-5  C02  0.020
 XR8  plan-5  N03  0.020
 XR8  plan-5  C04  0.020
 XR8  plan-5  C05  0.020
 XR8  plan-5  O17  0.020
 XR8  plan-5  H5   0.020

