# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 11:52:37 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(CCN2CC(C2)Oc3ccccc3c4cc(ccn4)C(=O)NCCCN5CCCC5)cc1Cl
#
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
 6T1  6T1  2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide  ligand  72  38  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6T1
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
 6T1  C1   C   CR16  0  -0.271   0.7362   6.7467   0.8902
 6T1  C2   C   CR16  0  -0.246  -0.6395   6.6451   0.7685
 6T1  C3   C   CR16  0  -0.374  -1.2158   5.5471   0.1425
 6T1  C7   C   CR6   0   0.230   1.8794   3.5814  -0.8056
 6T1  C8   C   CR16  0  -0.347   2.8648   3.0301   0.0083
 6T1  C9   C   CR6   0   0.068   3.7117   2.0593  -0.5085
 6T1  C10  C   CR16  0  -0.363   3.5486   1.6866  -1.8360
 6T1  C11  C   CR16  0  -0.072   2.5450   2.3012  -2.5713
 6T1  C12  C   C     0   0.536   4.7782   1.4926   0.3803
 6T1  C13  C   CH2   0  -0.239   6.1998  -0.4363   0.8621
 6T1  C14  C   CH2   0  -0.498   6.6490  -1.6982   0.1438
 6T1  C15  C   CH2   0  -0.251   7.7338  -2.4192   0.9314
 6T1  C16  C   CH2   0  -0.272   9.0273  -4.4468   1.1662
 6T1  C19  C   CH2   0  -0.281   8.7786  -3.5778  -0.9516
 6T1  C20  C   C     0  -0.035  -2.2876   3.2761  -1.0810
 6T1  C21  C   C     0  -0.290  -3.0816   2.8684   0.1698
 6T1  C22  C   C     0  -0.301  -2.7155   1.9315  -1.6648
 6T1  C24  C   CH2   0  -0.533  -4.8835  -0.2619  -1.0579
 6T1  C27  C   CR16  0  -0.199  -4.5982  -3.8905   0.0216
 6T1  C30  C   CR16  0  -0.272  -6.3658  -1.7752   0.2868
 6T1  C28  C   CR6   0  -0.022  -5.7618  -4.0566   0.7572
 6T1  C26  C   CR16  0  -0.307  -4.3242  -2.6714  -0.5762
 6T1  C29  C   CR6   0   0.023  -6.6473  -2.9931   0.8867
 6T1  CL1  CL  CL    0  -0.101  -8.1056  -3.1725   1.7886
 6T1  C25  C   CR6   0   0.133  -5.2024  -1.5984  -0.4538
 6T1  N4   N   N     0  -0.424  -3.7872   1.8914  -0.6628
 6T1  C4   C   CR6   0   0.365  -0.4117   4.5368  -0.3804
 6T1  C5   C   CR6   0  -0.062   0.9850   4.6322  -0.2708
 6T1  C6   C   CR16  0  -0.274   1.5342   5.7356   0.3732
 6T1  N1   N   N     0  -0.399   1.7282   3.2185  -2.0783
 6T1  O1   O   O     0  -0.483   5.2395   2.1535   1.3001
 6T1  N2   N   NH1   0  -0.652   5.1770   0.2476   0.0964
 6T1  N3   N   NT    0  -0.429   8.1150  -3.6779   0.3359
 6T1  C18  C   CH2   0  -0.457   9.2841  -4.9970  -1.1883
 6T1  C17  C   CH2   0  -0.473   9.5959  -5.5203   0.2279
 6T1  H1   H   HCR6  0   0.257   1.1865   7.6010   1.3767
 6T1  H2   H   HCR6  0   0.263  -1.2812   7.4210   1.1652
 6T1  H3   H   HCR6  0   0.283  -2.2939   5.4917   0.0784
 6T1  H4   H   HCR6  0   0.275   2.9578   3.3457   1.0386
 6T1  H5   H   HCR6  0   0.273   4.1886   0.9588  -2.3170
 6T1  H6   H   HCR6  0   0.270   2.4047   2.0389  -3.6138
 6T1  H7   H   HCH2  0   0.237   5.8233  -0.6845   1.8596
 6T1  H8   H   HCH2  0   0.241   7.0475   0.2377   0.9997
 6T1  H9   H   HCH2  0   0.235   5.7997  -2.3745   0.0085
 6T1  H10  H   HCH2  0   0.243   7.0127  -1.4315  -0.8520
 6T1  H11  H   HCH2  0   0.187   8.6048  -1.7496   1.0520
 6T1  H12  H   HCH2  0   0.229   7.3604  -2.6228   1.9400
 6T1  H13  H   HCH2  0   0.191   9.8454  -3.8175   1.5542
 6T1  H14  H   HCH2  0   0.230   8.5054  -4.8626   2.0311
 6T1  H15  H   HCH2  0   0.234   8.0957  -3.2362  -1.7315
 6T1  H16  H   HCH2  0   0.187   9.6247  -2.8681  -0.9205
 6T1  H17  H   H     0   0.255  -2.7389   4.1218  -1.6088
 6T1  H18  H   H     0   0.220  -2.4237   2.4106   0.9219
 6T1  H19  H   H     0   0.241  -3.7148   3.6132   0.6567
 6T1  H20  H   H     0   0.243  -3.0350   1.9050  -2.7079
 6T1  H21  H   H     0   0.219  -1.9446   1.1650  -1.5043
 6T1  H22  H   HCH2  0   0.258  -4.2876  -0.4023  -1.9636
 6T1  H23  H   HCH2  0   0.254  -5.8003   0.2505  -1.3567
 6T1  H24  H   HCR6  0   0.287  -3.9091  -4.7173  -0.0844
 6T1  H25  H   HCR6  0   0.280  -7.0677  -0.9581   0.3977
 6T1  H26  H   HCR6  0   0.265  -3.4126  -2.5615  -1.1503
 6T1  H30  H   HCR6  0   0.260   2.6118   5.8111   0.4543
 6T1  H31  H   HNH1  0   0.410   4.6605  -0.2937  -0.5785
 6T1  H33  H   HCH2  0   0.231   8.5042  -5.5990  -1.6561
 6T1  H34  H   HCH2  0   0.233  10.1497  -5.0165  -1.8496
 6T1  H35  H   HCH2  0   0.233  10.6664  -5.6453   0.3901
 6T1  H36  H   HCH2  0   0.236   9.1328  -6.4919   0.4012
 6T1  O2   O   O2    0  -0.460  -0.8980   3.4309  -0.9739
 6T1  C23  C   CH2   0  -0.266  -4.1177   0.6200  -0.0737
 6T1  CL2  CL  CL    0  -0.102  -6.0950  -5.5774   1.4962
 6T1  H27  H   HCH2  0   0.243  -4.7376   0.8000   0.8090
 6T1  H28  H   HCH2  0   0.202  -3.2180   0.0845   0.2748

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
 6T1  C21  C20  single    1.537  0.020  1.537
 6T1  C21  N4   single    1.465  0.020  1.465
 6T1  C20  C22  single    1.527  0.020  1.527
 6T1  C20  O2   single    1.402  0.020  1.402
 6T1  C22  N4   single    1.468  0.020  1.468
 6T1  N4   C23  single    1.440  0.020  1.440
 6T1  N1   C11  aromatic  1.324  0.020  1.324
 6T1  N1   C7   aromatic  1.332  0.020  1.332
 6T1  C24  C23  single    1.527  0.020  1.527
 6T1  C24  C25  single    1.501  0.020  1.501
 6T1  C11  C10  aromatic  1.388  0.020  1.388
 6T1  C30  C25  aromatic  1.390  0.020  1.390
 6T1  C30  C29  aromatic  1.386  0.020  1.386
 6T1  CL1  C29  single    1.724  0.020  1.724
 6T1  C3   C4   aromatic  1.393  0.020  1.393
 6T1  C3   C2   aromatic  1.389  0.020  1.389
 6T1  O2   C4   single    1.346  0.020  1.346
 6T1  C4   C5   aromatic  1.404  0.020  1.404
 6T1  C2   C1   aromatic  1.385  0.020  1.385
 6T1  C5   C7   single    1.480  0.020  1.480
 6T1  C5   C6   aromatic  1.391  0.020  1.391
 6T1  C1   C6   aromatic  1.388  0.020  1.388
 6T1  C7   C8   aromatic  1.392  0.020  1.392
 6T1  C25  C26  aromatic  1.392  0.020  1.392
 6T1  C10  C9   aromatic  1.389  0.020  1.389
 6T1  C29  C28  aromatic  1.390  0.020  1.390
 6T1  C8   C9   aromatic  1.388  0.020  1.388
 6T1  C9   C12  single    1.500  0.020  1.500
 6T1  C26  C27  aromatic  1.385  0.020  1.385
 6T1  C28  C27  aromatic  1.387  0.020  1.387
 6T1  C28  CL2  single    1.723  0.020  1.723
 6T1  C12  O1   double    1.223  0.020  1.223
 6T1  C12  N2   single    1.338  0.020  1.338
 6T1  N2   C13  single    1.449  0.020  1.449
 6T1  C13  C14  single    1.520  0.020  1.520
 6T1  C14  C15  single    1.522  0.020  1.522
 6T1  C15  N3   single    1.444  0.020  1.444
 6T1  N3   C16  single    1.454  0.020  1.454
 6T1  N3   C19  single    1.452  0.020  1.452
 6T1  C16  C17  single    1.535  0.020  1.535
 6T1  C19  C18  single    1.525  0.020  1.525
 6T1  C17  C18  single    1.542  0.020  1.542
 6T1  C1   H1   single    0.930  0.020  1.080
 6T1  C2   H2   single    0.930  0.020  1.080
 6T1  C3   H3   single    0.930  0.020  1.080
 6T1  C8   H4   single    0.930  0.020  1.080
 6T1  C10  H5   single    0.930  0.020  1.080
 6T1  C11  H6   single    0.930  0.020  1.080
 6T1  C13  H7   single    0.970  0.020  1.090
 6T1  C13  H8   single    0.970  0.020  1.090
 6T1  C14  H9   single    0.970  0.020  1.090
 6T1  C14  H10  single    0.970  0.020  1.090
 6T1  C15  H11  single    0.970  0.020  1.090
 6T1  C15  H12  single    0.970  0.020  1.090
 6T1  C16  H13  single    0.970  0.020  1.090
 6T1  C16  H14  single    0.970  0.020  1.090
 6T1  C19  H15  single    0.970  0.020  1.090
 6T1  C19  H16  single    0.970  0.020  1.090
 6T1  C20  H17  single    0.970  0.020  1.090
 6T1  C21  H18  single    0.970  0.020  1.090
 6T1  C21  H19  single    0.970  0.020  1.090
 6T1  C22  H20  single    0.970  0.020  1.090
 6T1  C22  H21  single    0.970  0.020  1.090
 6T1  C24  H22  single    0.970  0.020  1.090
 6T1  C24  H23  single    0.970  0.020  1.090
 6T1  C27  H24  single    0.930  0.020  1.080
 6T1  C30  H25  single    0.930  0.020  1.080
 6T1  C26  H26  single    0.930  0.020  1.080
 6T1  C23  H27  single    0.970  0.020  1.090
 6T1  C23  H28  single    0.970  0.020  1.090
 6T1  C6   H30  single    0.930  0.020  1.080
 6T1  N2   H31  single    0.860  0.020  1.020
 6T1  C18  H33  single    0.970  0.020  1.090
 6T1  C18  H34  single    0.970  0.020  1.090
 6T1  C17  H35  single    0.970  0.020  1.090
 6T1  C17  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
 6T1  H1   C1   C6   120.25  3.000
 6T1  H1   C1   C2   120.74  3.000
 6T1  C6   C1   C2   119.01  3.000
 6T1  H2   C2   C3   119.07  3.000
 6T1  H2   C2   C1   120.29  3.000
 6T1  C3   C2   C1   120.65  3.000
 6T1  H3   C3   C4   121.07  3.000
 6T1  H3   C3   C2   118.73  3.000
 6T1  C4   C3   C2   120.20  3.000
 6T1  N1   C7   C5   118.04  3.000
 6T1  C5   C7   C8   119.86  3.000
 6T1  N1   C7   C8   122.08  3.000
 6T1  H4   C8   C9   120.41  3.000
 6T1  H4   C8   C7   120.15  3.000
 6T1  C9   C8   C7   119.43  3.000
 6T1  C12  C9   C10  123.28  3.000
 6T1  C12  C9   C8   118.53  3.000
 6T1  C10  C9   C8   118.17  3.000
 6T1  H5   C10  C11  119.35  3.000
 6T1  H5   C10  C9   122.42  3.000
 6T1  C11  C10  C9   118.20  3.000
 6T1  H6   C11  N1   116.49  3.000
 6T1  H6   C11  C10  119.73  3.000
 6T1  N1   C11  C10  123.78  3.000
 6T1  N2   C12  O1   123.37  3.000
 6T1  N2   C12  C9   115.97  3.000
 6T1  O1   C12  C9   120.65  3.000
 6T1  H8   C13  H7   106.99  3.000
 6T1  H8   C13  N2   108.86  3.000
 6T1  H7   C13  N2   110.22  3.000
 6T1  H8   C13  C14  110.04  3.000
 6T1  H7   C13  C14  110.12  3.000
 6T1  N2   C13  C14  110.53  3.000
 6T1  H10  C14  H9   107.24  3.000
 6T1  H10  C14  C15  110.47  3.000
 6T1  H9   C14  C15  108.93  3.000
 6T1  H10  C14  C13  109.04  3.000
 6T1  H9   C14  C13  110.02  3.000
 6T1  C15  C14  C13  111.06  3.000
 6T1  H12  C15  H11  106.32  3.000
 6T1  H12  C15  N3   107.94  3.000
 6T1  H11  C15  N3   111.41  3.000
 6T1  H12  C15  C14  108.77  3.000
 6T1  H11  C15  C14  109.34  3.000
 6T1  N3   C15  C14  112.81  3.000
 6T1  H14  C16  H13  107.04  3.000
 6T1  H14  C16  C17  113.25  3.000
 6T1  H13  C16  C17  109.84  3.000
 6T1  H14  C16  N3   110.72  3.000
 6T1  H13  C16  N3   111.40  3.000
 6T1  C17  C16  N3   104.67  3.000
 6T1  H16  C19  H15  107.35  3.000
 6T1  H16  C19  C18  110.38  3.000
 6T1  H15  C19  C18  112.81  3.000
 6T1  H16  C19  N3   111.68  3.000
 6T1  H15  C19  N3   111.67  3.000
 6T1  C18  C19  N3   103.00  3.000
 6T1  H17  C20  O2   111.11  3.000
 6T1  H17  C20  C22  112.37  3.000
 6T1  O2   C20  C22  113.83  3.000
 6T1  H17  C20  C21  112.62  3.000
 6T1  O2   C20  C21  118.63  3.000
 6T1  C22  C20  C21   86.14  3.000
 6T1  H19  C21  H18  109.02  3.000
 6T1  H19  C21  N4   115.40  3.000
 6T1  H18  C21  N4   113.55  3.000
 6T1  H19  C21  C20  118.78  3.000
 6T1  H18  C21  C20  110.99  3.000
 6T1  N4   C21  C20   87.89  3.000
 6T1  H21  C22  H20  109.15  3.000
 6T1  H21  C22  N4   113.17  3.000
 6T1  H20  C22  N4   115.99  3.000
 6T1  H21  C22  C20  111.21  3.000
 6T1  H20  C22  C20  117.96  3.000
 6T1  N4   C22  C20   88.15  3.000
 6T1  H23  C24  H22  106.94  3.000
 6T1  H23  C24  C23  109.04  3.000
 6T1  H22  C24  C23  109.56  3.000
 6T1  H23  C24  C25  110.46  3.000
 6T1  H22  C24  C25  109.57  3.000
 6T1  C23  C24  C25  111.18  3.000
 6T1  H24  C27  C26  120.30  3.000
 6T1  H24  C27  C28  119.67  3.000
 6T1  C26  C27  C28  120.03  3.000
 6T1  H25  C30  C25  120.06  3.000
 6T1  H25  C30  C29  119.14  3.000
 6T1  C25  C30  C29  120.80  3.000
 6T1  C29  C28  CL2  120.80  3.000
 6T1  CL2  C28  C27  119.70  3.000
 6T1  C29  C28  C27  119.50  3.000
 6T1  H26  C26  C25  119.96  3.000
 6T1  H26  C26  C27  118.99  3.000
 6T1  C25  C26  C27  121.05  3.000
 6T1  CL1  C29  C28  120.53  3.000
 6T1  C28  C29  C30  120.16  3.000
 6T1  CL1  C29  C30  119.31  3.000
 6T1  C26  C25  C30  118.47  3.000
 6T1  C26  C25  C24  121.13  3.000
 6T1  C30  C25  C24  120.36  3.000
 6T1  C23  N4   C22  118.11  3.000
 6T1  C23  N4   C21  117.84  3.000
 6T1  C22  N4   C21   91.04  3.000
 6T1  C5   C4   O2   116.71  3.000
 6T1  C5   C4   C3   119.71  3.000
 6T1  O2   C4   C3   123.57  3.000
 6T1  C6   C5   C4   118.87  3.000
 6T1  C6   C5   C7   119.47  3.000
 6T1  C4   C5   C7   121.65  3.000
 6T1  H30  C6   C5   118.87  3.000
 6T1  H30  C6   C1   119.56  3.000
 6T1  C5   C6   C1   121.57  3.000
 6T1  C11  N1   C7   118.34  3.000
 6T1  H31  N2   C13  117.53  3.000
 6T1  H31  N2   C12  119.30  3.000
 6T1  C13  N2   C12  122.51  3.000
 6T1  C19  N3   C16  104.84  3.000
 6T1  C19  N3   C15  115.24  3.000
 6T1  C16  N3   C15  113.03  3.000
 6T1  H34  C18  H33  107.33  3.000
 6T1  H34  C18  C17  113.01  3.000
 6T1  H33  C18  C17  110.57  3.000
 6T1  H34  C18  C19  111.98  3.000
 6T1  H33  C18  C19  110.07  3.000
 6T1  C17  C18  C19  103.91  3.000
 6T1  H36  C17  H35  106.94  3.000
 6T1  H36  C17  C18  111.27  3.000
 6T1  H35  C17  C18  111.98  3.000
 6T1  H36  C17  C16  111.64  3.000
 6T1  H35  C17  C16  110.67  3.000
 6T1  C18  C17  C16  104.43  3.000
 6T1  C4   O2   C20  118.84  3.000
 6T1  H28  C23  H27  106.69  3.000
 6T1  H28  C23  N4   111.76  3.000
 6T1  H27  C23  N4   108.36  3.000
 6T1  H28  C23  C24  109.40  3.000
 6T1  H27  C23  C24  109.33  3.000
 6T1  N4   C23  C24  111.18  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
 6T1  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 6T1  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 6T1  CONST_03  C7   C5   C6   C1    180.00   0.0  0
 6T1  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 6T1  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 6T1  CONST_06  C7   C5   C4   C3    180.00   0.0  0
 6T1  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 6T1  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 6T1  CONST_09  C10  C11  N1   C7      0.00   0.0  0
 6T1  CONST_10  C10  C9   C8   C7      0.00   0.0  0
 6T1  CONST_11  C11  N1   C7   C8      0.00   0.0  0
 6T1  CONST_14  C11  C10  C9   C8      0.00   0.0  0
 6T1  CONST_15  N1   C11  C10  C9      0.00   0.0  0
 6T1  CONST_16  N1   C7   C8   C9      0.00   0.0  0
 6T1  CONST_17  C5   C7   C8   C9    180.00   0.0  0
 6T1  CONST_18  C5   C7   N1   C11   180.00   0.0  0
 6T1  CONST_19  C30  C25  C26  C27     0.00   0.0  0
 6T1  CONST_20  C30  C29  C28  C27     0.00   0.0  0
 6T1  CONST_21  C25  C30  C29  C28     0.00   0.0  0
 6T1  CONST_22  C25  C26  C27  C28     0.00   0.0  0
 6T1  CONST_23  C29  C30  C25  C26     0.00   0.0  0
 6T1  CONST_24  C29  C28  C27  C26     0.00   0.0  0
 6T1  CONST_27  O2   C4   C3   C2    180.00   0.0  0
 6T1  CONST_28  O2   C4   C5   C7      0.00   0.0  0
 6T1  CONST_29  C12  C9   C8   C7    180.00   0.0  0
 6T1  CONST_30  C12  C9   C10  C11   180.00   0.0  0
 6T1  CONST_31  C29  C30  C25  C24   180.00   0.0  0
 6T1  CONST_32  C27  C26  C25  C24   180.00   0.0  0
 6T1  CONST_33  CL1  C29  C28  C27   180.00   0.0  0
 6T1  CONST_34  CL2  C28  C29  C30   180.00   0.0  0
 6T1  CONST_35  C26  C27  C28  CL2   180.00   0.0  0
 6T1  CONST_36  C25  C30  C29  CL1   180.00   0.0  0
 6T1  CONST_37  C6   C5   C4   O2    180.00   0.0  0
 6T1  CONST_38  H3   C3   C2   C1    180.00   0.0  0
 6T1  CONST_39  H30  C6   C1   C2    180.00   0.0  0
 6T1  CONST_40  H1   C1   C2   C3    180.00   0.0  0
 6T1  CONST_41  H6   C11  N1   C7    180.00   0.0  0
 6T1  CONST_42  H5   C10  C9   C8    180.00   0.0  0
 6T1  CONST_43  H4   C8   C9   C10   180.00   0.0  0
 6T1  CONST_44  H26  C26  C25  C30   180.00   0.0  0
 6T1  CONST_45  H25  C30  C29  C28   180.00   0.0  0
 6T1  CONST_46  H24  C27  C28  C29   180.00   0.0  0
 6T1  CONST_47  H2   C2   C3   C4    180.00   0.0  0
 6T1  CONST_48  C13  N2   C12  C9    180.00   0.0  0
 6T1  CONST_49  H31  N2   C12  C9      0.00   0.0  0
 6T1  CONST_50  O1   C12  N2   C13     0.00   0.0  0
 6T1  Var_01    C18  C19  N3   C16    44.72  30.0  1
 6T1  Var_02    C19  C18  C17  C16     9.03  30.0  1
 6T1  Var_03    C17  C16  N3   C19   -38.88  30.0  1
 6T1  Var_04    C22  N4   C21  C20    19.88  30.0  1
 6T1  Var_05    C18  C17  C16  N3     17.33  30.0  1
 6T1  Var_06    C17  C18  C19  N3    -32.28  30.0  1
 6T1  Var_07    C5   C4   O2   C20   178.64  30.0  2
 6T1  Var_08    O1   C12  C9   C8    -27.35  30.0  2
 6T1  Var_09    C16  N3   C15  C14  -172.86  30.0  3
 6T1  Var_10    C24  C23  N4   C21   178.34  30.0  3
 6T1  Var_11    C23  C24  C25  C30    87.66  30.0  2
 6T1  Var_12    N4   C23  C24  C25   178.79  30.0  3
 6T1  Var_13    N3   C15  C14  C13   175.46  30.0  3
 6T1  Var_14    C14  C13  N2   C12  -168.04  30.0  3
 6T1  Var_15    N2   C13  C14  C15   179.43  30.0  1

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
 6T1  chir_01  C20  C21  C22  O2  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
 6T1  plan-1  C1   0.020
 6T1  plan-1  C2   0.020
 6T1  plan-1  C3   0.020
 6T1  plan-1  C7   0.020
 6T1  plan-1  C4   0.020
 6T1  plan-1  C5   0.020
 6T1  plan-1  C6   0.020
 6T1  plan-1  H1   0.020
 6T1  plan-1  H2   0.020
 6T1  plan-1  H3   0.020
 6T1  plan-1  H30  0.020
 6T1  plan-1  O2   0.020
 6T1  plan-2  C24  0.020
 6T1  plan-2  C27  0.020
 6T1  plan-2  C30  0.020
 6T1  plan-2  C28  0.020
 6T1  plan-2  C26  0.020
 6T1  plan-2  C29  0.020
 6T1  plan-2  CL1  0.020
 6T1  plan-2  C25  0.020
 6T1  plan-2  H24  0.020
 6T1  plan-2  H25  0.020
 6T1  plan-2  H26  0.020
 6T1  plan-2  CL2  0.020
 6T1  plan-3  C7   0.020
 6T1  plan-3  C8   0.020
 6T1  plan-3  C9   0.020
 6T1  plan-3  C10  0.020
 6T1  plan-3  C11  0.020
 6T1  plan-3  C12  0.020
 6T1  plan-3  C5   0.020
 6T1  plan-3  N1   0.020
 6T1  plan-3  H4   0.020
 6T1  plan-3  H5   0.020
 6T1  plan-3  H6   0.020
 6T1  plan-4  C9   0.020
 6T1  plan-4  C12  0.020
 6T1  plan-4  C13  0.020
 6T1  plan-4  O1   0.020
 6T1  plan-4  N2   0.020
 6T1  plan-4  H31  0.020

