# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 13:47:55 2022
#   Inital geometry file: a 146 line input string
#   Ligand name: N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc(Cl)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
 YTG  YTG  "N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide"
  ligand  57  33  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YTG
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
 YTG  C1   C   CR16  0  -0.287  -10.6182  -29.5315  -5.6191
 YTG  C2   C   CR16  0  -0.359  -11.5568  -30.5334  -5.4824
 YTG  C3   C   CR6   0   0.358  -12.4507  -30.5508  -4.3936
 YTG  O3   O   OH1   0  -0.644  -13.3394  -31.5746  -4.3587
 YTG  C4   C   CR16  0  -0.517  -12.4060  -29.5679  -3.4234
 YTG  C5   C   CR56  0   0.057  -11.4625  -28.5385  -3.5507
 YTG  C6   C   CR56  0   0.330  -10.5777  -28.5346  -4.6477
 YTG  N1   N   NR15  0  -0.686   -9.7769  -27.4312  -4.5278
 YTG  C8   C   CR15  0  -0.061  -10.1287  -26.7434  -3.4068
 YTG  C7   C   CR5   0  -0.009  -11.1605  -27.3790  -2.7695
 YTG  C9   C   CH2   0  -0.673  -11.7980  -26.9765  -1.4778
 YTG  C10  C   C     0   0.531  -11.1560  -27.7423  -0.3366
 YTG  O1   O   O     0  -0.482  -11.5792  -28.8178   0.0614
 YTG  N2   N   NH1   0  -0.616  -10.0378  -27.1792   0.1554
 YTG  C11  C   CH1   0  -0.202   -9.2601  -27.8021   1.1878
 YTG  C20  C   CH2   0  -0.548   -7.8463  -27.2012   1.2082
 YTG  C21  C   CR6   0   0.149   -7.1234  -27.4851  -0.0792
 YTG  C22  C   CR16  0  -0.296   -6.6213  -28.7615  -0.3281
 YTG  C23  C   CR16  0  -0.238   -6.0015  -29.0578  -1.5331
 YTG  C24  C   CR16  0  -0.269   -5.8730  -28.0775  -2.5102
 YTG  C25  C   CR16  0  -0.236   -6.3636  -26.8019  -2.2700
 YTG  C26  C   CR16  0  -0.322   -6.9843  -26.5098  -1.0613
 YTG  C12  C   C     0   0.544   -9.9280  -27.6046   2.5515
 YTG  O2   O   O     0  -0.469  -10.5998  -26.6145   2.7783
 YTG  N3   N   NT    0  -0.540   -9.6894  -28.5349   3.5062
 YTG  C14  C   CH3   0  -0.532  -10.2273  -28.3073   4.8414
 YTG  C13  C   CR6   0   0.247   -8.9739  -29.7385   3.2710
 YTG  C15  C   CR16  0  -0.254   -9.5657  -30.7890   2.5789
 YTG  C16  C   CR16  0  -0.216   -8.8723  -31.9710   2.3715
 YTG  C17  C   CR6   0  -0.033   -7.5896  -32.1017   2.8811
 YTG  CL   CL  CL    0  -0.120   -6.7248  -33.5808   2.6347
 YTG  C18  C   CR16  0  -0.217   -6.9891  -31.0691   3.5849
 YTG  C19  C   CR16  0  -0.251   -7.6877  -29.8871   3.7757
 YTG  H1   H   HCR6  0   0.259   -9.9382  -29.5289  -6.4617
 YTG  H2   H   HCR6  0   0.254  -11.6158  -31.3226  -6.2214
 YTG  H3   H   HOH1  0   0.467  -13.9044  -31.4947  -3.5827
 YTG  H4   H   HCR6  0   0.251  -13.0879  -29.5889  -2.5797
 YTG  H5   H   HNR5  0   0.407   -9.0546  -27.1562  -5.1719
 YTG  H6   H   HCR5  0   0.280   -9.6157  -25.8342  -3.1331
 YTG  H7   H   HCH2  0   0.276  -11.6907  -25.9004  -1.3249
 YTG  H8   H   HCH2  0   0.274  -12.8662  -27.1986  -1.4876
 YTG  H9   H   HNH1  0   0.404   -9.7949  -26.2444  -0.1325
 YTG  H10  H   HCH1  0   0.295   -9.1702  -28.8627   0.9542
 YTG  H11  H   HCH2  0   0.280   -7.2948  -27.6274   2.0485
 YTG  H12  H   HCH2  0   0.273   -7.9115  -26.1248   1.3876
 YTG  H13  H   HCR6  0   0.247   -6.7202  -29.5307   0.4307
 YTG  H14  H   HCR6  0   0.253   -5.6175  -30.0543  -1.7104
 YTG  H15  H   HCR6  0   0.253   -5.3911  -28.3074  -3.4516
 YTG  H16  H   HCR6  0   0.253   -6.2667  -26.0318  -3.0248
 YTG  H17  H   HCR6  0   0.249   -7.3649  -25.5105  -0.8827
 YTG  H18  H   HCH3  0   0.254   -9.8859  -29.1032   5.4965
 YTG  H19  H   HCH3  0   0.248   -9.8875  -27.3558   5.2485
 YTG  H20  H   HCH3  0   0.251  -11.3177  -28.3126   4.8334
 YTG  H21  H   HCR6  0   0.281  -10.5683  -30.6788   2.1858
 YTG  H22  H   HCR6  0   0.285   -9.3340  -32.7828   1.8260
 YTG  H23  H   HCR6  0   0.284   -5.9877  -31.1789   3.9782
 YTG  H24  H   HCR6  0   0.280   -7.2244  -29.0729   4.3188

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
 YTG  C1   C2   aromatic  1.380  0.020  1.380
 YTG  C1   C6   aromatic  1.393  0.020  1.393
 YTG  C2   C3   aromatic  1.409  0.020  1.409
 YTG  C6   N1   aromatic  1.369  0.020  1.369
 YTG  C6   C5   aromatic  1.409  0.020  1.409
 YTG  N1   C8   aromatic  1.361  0.020  1.361
 YTG  C3   O3   single    1.356  0.020  1.356
 YTG  C3   C4   aromatic  1.382  0.020  1.382
 YTG  C5   C4   aromatic  1.402  0.020  1.402
 YTG  C5   C7   aromatic  1.430  0.020  1.430
 YTG  C8   C7   aromatic  1.369  0.020  1.369
 YTG  C7   C9   single    1.496  0.020  1.496
 YTG  C25  C24  aromatic  1.388  0.020  1.388
 YTG  C25  C26  aromatic  1.390  0.020  1.390
 YTG  C24  C23  aromatic  1.390  0.020  1.390
 YTG  C9   C10  single    1.517  0.020  1.517
 YTG  C26  C21  aromatic  1.391  0.020  1.391
 YTG  C23  C22  aromatic  1.387  0.020  1.387
 YTG  C10  O1   double    1.222  0.020  1.222
 YTG  C10  N2   single    1.345  0.020  1.345
 YTG  N2   C11  single    1.435  0.020  1.435
 YTG  C21  C22  aromatic  1.394  0.020  1.394
 YTG  C21  C20  single    1.504  0.020  1.504
 YTG  C11  C20  single    1.536  0.020  1.536
 YTG  C11  C12  single    1.531  0.020  1.531
 YTG  C16  C15  aromatic  1.386  0.020  1.386
 YTG  C16  C17  aromatic  1.386  0.020  1.386
 YTG  C15  C13  aromatic  1.390  0.020  1.390
 YTG  C12  O2   double    1.218  0.020  1.218
 YTG  C12  N3   single    1.354  0.020  1.354
 YTG  CL   C17  single    1.731  0.020  1.731
 YTG  C17  C18  aromatic  1.386  0.020  1.386
 YTG  C13  N3   single    1.420  0.020  1.420
 YTG  C13  C19  aromatic  1.390  0.020  1.390
 YTG  N3   C14  single    1.457  0.020  1.457
 YTG  C18  C19  aromatic  1.386  0.020  1.386
 YTG  C1   H1   single    0.930  0.020  1.080
 YTG  C2   H2   single    0.930  0.020  1.080
 YTG  O3   H3   single    0.850  0.020  0.980
 YTG  C4   H4   single    0.930  0.020  1.080
 YTG  N1   H5   single    0.860  0.020  1.020
 YTG  C8   H6   single    0.930  0.020  1.080
 YTG  C9   H7   single    0.970  0.020  1.090
 YTG  C9   H8   single    0.970  0.020  1.090
 YTG  N2   H9   single    0.860  0.020  1.020
 YTG  C11  H10  single    0.970  0.020  1.090
 YTG  C20  H11  single    0.970  0.020  1.090
 YTG  C20  H12  single    0.970  0.020  1.090
 YTG  C22  H13  single    0.930  0.020  1.080
 YTG  C23  H14  single    0.930  0.020  1.080
 YTG  C24  H15  single    0.930  0.020  1.080
 YTG  C25  H16  single    0.930  0.020  1.080
 YTG  C26  H17  single    0.930  0.020  1.080
 YTG  C14  H18  single    0.970  0.020  1.090
 YTG  C14  H19  single    0.970  0.020  1.090
 YTG  C14  H20  single    0.970  0.020  1.090
 YTG  C15  H21  single    0.930  0.020  1.080
 YTG  C16  H22  single    0.930  0.020  1.080
 YTG  C18  H23  single    0.930  0.020  1.080
 YTG  C19  H24  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
 YTG  H1   C1   C6   121.53  3.000
 YTG  H1   C1   C2   120.41  3.000
 YTG  C6   C1   C2   118.07  3.000
 YTG  H2   C2   C3   118.94  3.000
 YTG  H2   C2   C1   119.92  3.000
 YTG  C3   C2   C1   121.15  3.000
 YTG  C4   C3   O3   122.69  3.000
 YTG  C4   C3   C2   120.88  3.000
 YTG  O3   C3   C2   116.42  3.000
 YTG  H3   O3   C3   110.03  3.000
 YTG  H4   C4   C5   120.51  3.000
 YTG  H4   C4   C3   120.79  3.000
 YTG  C5   C4   C3   118.70  3.000
 YTG  C7   C5   C6   106.88  3.000
 YTG  C7   C5   C4   133.44  3.000
 YTG  C6   C5   C4   119.68  3.000
 YTG  N1   C6   C5   107.54  3.000
 YTG  C5   C6   C1   121.52  3.000
 YTG  N1   C6   C1   130.94  3.000
 YTG  H5   N1   C8   125.06  3.000
 YTG  H5   N1   C6   125.76  3.000
 YTG  C8   N1   C6   109.16  3.000
 YTG  H6   C8   C7   129.14  3.000
 YTG  H6   C8   N1   120.77  3.000
 YTG  C7   C8   N1   110.09  3.000
 YTG  C9   C7   C8   126.75  3.000
 YTG  C9   C7   C5   126.86  3.000
 YTG  C8   C7   C5   106.33  3.000
 YTG  H8   C9   H7   107.33  3.000
 YTG  H8   C9   C10  108.57  3.000
 YTG  H7   C9   C10  110.52  3.000
 YTG  H8   C9   C7   110.77  3.000
 YTG  H7   C9   C7   110.13  3.000
 YTG  C10  C9   C7   109.48  3.000
 YTG  N2   C10  O1   122.48  3.000
 YTG  N2   C10  C9   114.56  3.000
 YTG  O1   C10  C9   122.86  3.000
 YTG  H9   N2   C11  118.53  3.000
 YTG  H9   N2   C10  118.96  3.000
 YTG  C11  N2   C10  122.14  3.000
 YTG  H10  C11  C12  110.64  3.000
 YTG  H10  C11  C20  107.91  3.000
 YTG  C12  C11  C20  109.82  3.000
 YTG  H10  C11  N2   108.24  3.000
 YTG  C12  C11  N2   110.39  3.000
 YTG  C20  C11  N2   109.79  3.000
 YTG  H12  C20  H11  106.76  3.000
 YTG  H12  C20  C21  110.80  3.000
 YTG  H11  C20  C21  110.03  3.000
 YTG  H12  C20  C11  109.41  3.000
 YTG  H11  C20  C11  108.81  3.000
 YTG  C21  C20  C11  110.93  3.000
 YTG  C26  C21  C22  118.68  3.000
 YTG  C22  C21  C20  119.93  3.000
 YTG  C26  C21  C20  121.35  3.000
 YTG  H13  C22  C23  119.80  3.000
 YTG  H13  C22  C21  119.43  3.000
 YTG  C23  C22  C21  120.77  3.000
 YTG  H14  C23  C24  120.09  3.000
 YTG  H14  C23  C22  119.83  3.000
 YTG  C24  C23  C22  120.09  3.000
 YTG  H15  C24  C25  120.22  3.000
 YTG  H15  C24  C23  120.18  3.000
 YTG  C25  C24  C23  119.60  3.000
 YTG  H16  C25  C26  119.79  3.000
 YTG  H16  C25  C24  120.10  3.000
 YTG  C26  C25  C24  120.11  3.000
 YTG  H17  C26  C25  119.59  3.000
 YTG  H17  C26  C21  119.66  3.000
 YTG  C25  C26  C21  120.75  3.000
 YTG  N3   C12  O2   121.63  3.000
 YTG  N3   C12  C11  117.54  3.000
 YTG  O2   C12  C11  120.75  3.000
 YTG  C13  N3   C14  118.04  3.000
 YTG  C14  N3   C12  118.27  3.000
 YTG  C13  N3   C12  123.67  3.000
 YTG  H20  C14  H19  108.59  3.000
 YTG  H20  C14  H18  108.38  3.000
 YTG  H19  C14  H18  108.47  3.000
 YTG  H20  C14  N3   111.20  3.000
 YTG  H19  C14  N3   111.32  3.000
 YTG  H18  C14  N3   108.80  3.000
 YTG  C19  C13  C15  119.61  3.000
 YTG  C19  C13  N3   119.79  3.000
 YTG  C15  C13  N3   120.56  3.000
 YTG  H21  C15  C16  119.72  3.000
 YTG  H21  C15  C13  119.87  3.000
 YTG  C16  C15  C13  120.40  3.000
 YTG  H22  C16  C17  120.64  3.000
 YTG  H22  C16  C15  120.14  3.000
 YTG  C17  C16  C15  119.22  3.000
 YTG  C18  C17  CL   119.49  3.000
 YTG  C18  C17  C16  121.14  3.000
 YTG  CL   C17  C16  119.37  3.000
 YTG  H23  C18  C19  120.21  3.000
 YTG  H23  C18  C17  120.67  3.000
 YTG  C19  C18  C17  119.12  3.000
 YTG  H24  C19  C18  119.64  3.000
 YTG  H24  C19  C13  119.86  3.000
 YTG  C18  C19  C13  120.50  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
 YTG  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 YTG  CONST_02  C8   N1   C6   C1    180.00   0.0  0
 YTG  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 YTG  CONST_04  C7   C5   C6   C1    180.00   0.0  0
 YTG  CONST_05  N1   C6   C1   C2    180.00   0.0  0
 YTG  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 YTG  CONST_07  C5   C4   C3   C2      0.00   0.0  0
 YTG  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 YTG  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 YTG  CONST_10  C7   C5   C4   C3    180.00   0.0  0
 YTG  CONST_11  N1   C6   C5   C4    180.00   0.0  0
 YTG  CONST_12  C8   C7   C5   C4    180.00   0.0  0
 YTG  CONST_13  C8   N1   C6   C5      0.00   0.0  0
 YTG  CONST_14  N1   C8   C7   C5      0.00   0.0  0
 YTG  CONST_15  C7   C8   N1   C6      0.00   0.0  0
 YTG  CONST_16  C8   C7   C5   C6      0.00   0.0  0
 YTG  CONST_17  C7   C5   C6   N1      0.00   0.0  0
 YTG  CONST_18  C24  C25  C26  C21     0.00   0.0  0
 YTG  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 YTG  CONST_20  C25  C24  C23  C22     0.00   0.0  0
 YTG  CONST_21  C25  C26  C21  C22     0.00   0.0  0
 YTG  CONST_22  C26  C25  C24  C23     0.00   0.0  0
 YTG  CONST_23  C26  C21  C22  C23     0.00   0.0  0
 YTG  CONST_24  C17  C16  C15  C13     0.00   0.0  0
 YTG  CONST_25  C17  C18  C19  C13     0.00   0.0  0
 YTG  CONST_26  C18  C17  C16  C15     0.00   0.0  0
 YTG  CONST_27  C18  C19  C13  C15     0.00   0.0  0
 YTG  CONST_28  C19  C13  C15  C16     0.00   0.0  0
 YTG  CONST_29  C19  C18  C17  C16     0.00   0.0  0
 YTG  CONST_30  O3   C3   C2   C1    180.00   0.0  0
 YTG  CONST_31  C5   C4   C3   O3    180.00   0.0  0
 YTG  CONST_32  C9   C7   C5   C4      0.00   0.0  0
 YTG  CONST_33  C9   C7   C5   C6    180.00   0.0  0
 YTG  CONST_34  C9   C7   C8   N1    180.00   0.0  0
 YTG  CONST_35  C25  C26  C21  C20   180.00   0.0  0
 YTG  CONST_36  C23  C22  C21  C20   180.00   0.0  0
 YTG  CONST_37  C16  C15  C13  N3    180.00   0.0  0
 YTG  CONST_38  C18  C19  C13  N3    180.00   0.0  0
 YTG  CONST_39  CL   C17  C16  C15   180.00   0.0  0
 YTG  CONST_40  C19  C18  C17  CL    180.00   0.0  0
 YTG  CONST_41  H5   N1   C6   C1      0.00   0.0  0
 YTG  CONST_42  H4   C4   C3   C2    180.00   0.0  0
 YTG  CONST_43  H1   C1   C2   C3    180.00   0.0  0
 YTG  CONST_44  H2   C2   C3   C4    180.00   0.0  0
 YTG  CONST_45  H1   C1   C6   C5    180.00   0.0  0
 YTG  CONST_46  H5   N1   C6   C5    180.00   0.0  0
 YTG  CONST_47  H6   C8   C7   C5    180.00   0.0  0
 YTG  CONST_48  H2   C2   C1   C6    180.00   0.0  0
 YTG  CONST_49  H6   C8   N1   C6    180.00   0.0  0
 YTG  CONST_50  H4   C4   C5   C6    180.00   0.0  0
 YTG  CONST_51  H1   C1   C6   N1      0.00   0.0  0
 YTG  CONST_52  H4   C4   C5   C7      0.00   0.0  0
 YTG  CONST_53  H5   N1   C8   C7    180.00   0.0  0
 YTG  CONST_54  H16  C25  C26  C21   180.00   0.0  0
 YTG  CONST_55  H14  C23  C22  C21   180.00   0.0  0
 YTG  CONST_56  H15  C24  C23  C22   180.00   0.0  0
 YTG  CONST_57  H17  C26  C21  C22   180.00   0.0  0
 YTG  CONST_58  H16  C25  C24  C23   180.00   0.0  0
 YTG  CONST_59  H17  C26  C25  C24   180.00   0.0  0
 YTG  CONST_60  H13  C22  C23  C24   180.00   0.0  0
 YTG  CONST_61  H14  C23  C24  C25   180.00   0.0  0
 YTG  CONST_62  H15  C24  C25  C26   180.00   0.0  0
 YTG  CONST_63  H13  C22  C21  C26   180.00   0.0  0
 YTG  CONST_64  H22  C16  C15  C13   180.00   0.0  0
 YTG  CONST_65  H23  C18  C19  C13   180.00   0.0  0
 YTG  CONST_66  H24  C19  C13  C15   180.00   0.0  0
 YTG  CONST_67  H23  C18  C17  C16   180.00   0.0  0
 YTG  CONST_68  H21  C15  C16  C17   180.00   0.0  0
 YTG  CONST_69  H24  C19  C18  C17   180.00   0.0  0
 YTG  CONST_70  H22  C16  C17  C18   180.00   0.0  0
 YTG  CONST_71  H21  C15  C13  C19   180.00   0.0  0
 YTG  CONST_76  C13  N3   C12  C11     0.00   0.0  0
 YTG  CONST_77  C13  N3   C12  O2    180.00   0.0  0
 YTG  CONST_78  C11  N2   C10  C9    180.00   0.0  0
 YTG  CONST_79  C11  N2   C10  O1      0.00   0.0  0
 YTG  CONST_80  C14  N3   C12  C11   180.00   0.0  0
 YTG  CONST_81  C14  N3   C12  O2      0.00   0.0  0
 YTG  CONST_82  H9   N2   C10  C9      0.00   0.0  0
 YTG  CONST_83  H9   N2   C10  O1    180.00   0.0  0
 YTG  Var_01    C10  C9   C7   C5     81.68  30.0  2
 YTG  Var_02    C10  C9   C7   C8    -95.01  30.0  2
 YTG  Var_03    C26  C21  C20  C11   102.38  30.0  2
 YTG  Var_04    C22  C21  C20  C11   -75.17  30.0  2
 YTG  Var_05    H7   C9   C7   C5   -156.60  30.0  2
 YTG  Var_06    H8   C9   C7   C5    -38.02  30.0  2
 YTG  Var_07    H7   C9   C7   C8     26.71  30.0  2
 YTG  Var_08    H8   C9   C7   C8    145.29  30.0  2
 YTG  Var_09    H11  C20  C21  C22    45.28  30.0  2
 YTG  Var_10    H12  C20  C21  C22   163.10  30.0  2
 YTG  Var_11    H11  C20  C21  C26  -137.17  30.0  2
 YTG  Var_12    H12  C20  C21  C26   -19.35  30.0  2
 YTG  Var_13    O1   C10  C9   C7    -90.80  30.0  3
 YTG  Var_14    N2   C10  C9   C7     85.70  30.0  3
 YTG  Var_15    H18  C14  N3   C13     5.75  30.0  3
 YTG  Var_16    H19  C14  N3   C13   125.23  30.0  3
 YTG  Var_17    H20  C14  N3   C13  -113.54  30.0  3
 YTG  Var_18    H7   C9   C10  O1    147.72  30.0  3
 YTG  Var_19    H8   C9   C10  O1     30.24  30.0  3
 YTG  Var_20    H7   C9   C10  N2    -35.78  30.0  3
 YTG  Var_21    H8   C9   C10  N2   -153.26  30.0  3
 YTG  Var_22    H18  C14  N3   C12  -175.88  30.0  3
 YTG  Var_23    H19  C14  N3   C12   -56.41  30.0  3
 YTG  Var_24    H20  C14  N3   C12    64.83  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
 YTG  chir_01  C11  N2  C20  C12  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
 YTG  plan-1  C20  0.020
 YTG  plan-1  C21  0.020
 YTG  plan-1  C22  0.020
 YTG  plan-1  C23  0.020
 YTG  plan-1  C24  0.020
 YTG  plan-1  C25  0.020
 YTG  plan-1  C26  0.020
 YTG  plan-1  H13  0.020
 YTG  plan-1  H14  0.020
 YTG  plan-1  H15  0.020
 YTG  plan-1  H16  0.020
 YTG  plan-1  H17  0.020
 YTG  plan-2  N3   0.020
 YTG  plan-2  C13  0.020
 YTG  plan-2  C15  0.020
 YTG  plan-2  C16  0.020
 YTG  plan-2  C17  0.020
 YTG  plan-2  CL   0.020
 YTG  plan-2  C18  0.020
 YTG  plan-2  C19  0.020
 YTG  plan-2  H21  0.020
 YTG  plan-2  H22  0.020
 YTG  plan-2  H23  0.020
 YTG  plan-2  H24  0.020
 YTG  plan-3  C1   0.020
 YTG  plan-3  C2   0.020
 YTG  plan-3  C3   0.020
 YTG  plan-3  O3   0.020
 YTG  plan-3  C4   0.020
 YTG  plan-3  C5   0.020
 YTG  plan-3  C6   0.020
 YTG  plan-3  N1   0.020
 YTG  plan-3  C8   0.020
 YTG  plan-3  C7   0.020
 YTG  plan-3  C9   0.020
 YTG  plan-3  H1   0.020
 YTG  plan-3  H2   0.020
 YTG  plan-3  H4   0.020
 YTG  plan-3  H5   0.020
 YTG  plan-3  H6   0.020
 YTG  plan-4  C9   0.020
 YTG  plan-4  C10  0.020
 YTG  plan-4  O1   0.020
 YTG  plan-4  N2   0.020
 YTG  plan-4  C11  0.020
 YTG  plan-4  H9   0.020
 YTG  plan-5  C11  0.020
 YTG  plan-5  C12  0.020
 YTG  plan-5  O2   0.020
 YTG  plan-5  N3   0.020
 YTG  plan-5  C14  0.020
 YTG  plan-5  C13  0.020

