# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 00:32:00 2022
#   Inital geometry file: a 143 line input string
#   Ligand name: 1-cyclohexyl-4-{3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl}piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2[C@@H](CCCN3CCN(CC3)C4CCCCC4)CCCc12
#
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
 YT1  YT1  "PB28"
  ligand  65  27  .  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_YT1
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
 YT1  C4   C  CH2   0  -0.442  -4.7879  -30.3238  34.0569
 YT1  C14  C  CH2   0  -0.431  -0.0333  -18.7478  29.2659
 YT1  C5   C  CH2   0  -0.434  -4.4963  -29.1390  33.1577
 YT1  C6   C  CH1   0  -0.291  -3.3822  -29.4398  32.1540
 YT1  C11  C  CH2   0  -0.286  -1.0233  -23.0654  31.3919
 YT1  C7   C  CH2   0  -0.421  -3.3939  -28.4072  31.0189
 YT1  C8   C  CH2   0  -0.450  -3.1289  -26.9777  31.4821
 YT1  C9   C  CH2   0  -0.249  -3.0595  -26.0243  30.2960
 YT1  C10  C  CH2   0  -0.286  -1.3403  -24.5045  31.0296
 YT1  C12  C  CH1   0  -0.046  -0.8212  -20.8311  30.4438
 YT1  C13  C  CH2   0  -0.431  -0.7149  -20.1037  29.1036
 YT1  N1   N  NT    0  -0.432  -1.3264  -22.1892  30.2801
 YT1  C3   C  CH2   0  -0.482  -5.2840  -31.4949  33.2251
 YT1  N    N  NT    0  -0.424  -2.7339  -24.6549  30.6525
 YT1  C    C  CH3   0  -0.432  -5.2992  -35.2778  31.5533
 YT1  C1   C  CR6   0   0.357  -4.3421  -33.1015  31.5343
 YT1  C15  C  CH2   0  -0.427  -0.7532  -17.8810  30.2939
 YT1  C16  C  CH2   0  -0.427  -0.8832  -18.6068  31.6287
 YT1  C17  C  CH2   0  -0.448  -1.5706  -19.9589  31.4589
 YT1  C18  C  CH2   0  -0.299  -2.7280  -22.3106  29.9355
 YT1  C19  C  CH2   0  -0.275  -3.0455  -23.7474  29.5628
 YT1  C2   C  CR6   0  -0.069  -4.3375  -31.8096  32.0956
 YT1  C20  C  CR6   0   0.135  -3.4296  -30.8636  31.6185
 YT1  C21  C  CR16  0  -0.333  -2.5029  -31.2420  30.6394
 YT1  C22  C  CR16  0  -0.240  -2.5038  -32.5184  30.1166
 YT1  C23  C  CR16  0  -0.403  -3.4313  -33.4589  30.5496
 YT1  H1   H  HCH2  0   0.218  -3.8817  -30.6146  34.5979
 YT1  H2   H  HCH2  0   0.232  -5.5336  -30.0613  34.8099
 YT1  H4   H  HCH2  0   0.225   0.0136  -18.2347  28.3026
 YT1  H5   H  HCH2  0   0.237  -4.2231  -28.2647  33.7511
 YT1  H6   H  HCH2  0   0.214  -5.4118  -28.8708  32.6170
 YT1  H7   H  HCH1  0   0.235  -2.4227  -29.3378  32.6791
 YT1  H8   H  HCH2  0   0.230   0.0407  -22.9904  31.6291
 YT1  H9   H  HCH2  0   0.188  -1.5781  -22.7988  32.3070
 YT1  H10  H  HCH2  0   0.218  -4.3573  -28.4592  30.4997
 YT1  H11  H  HCH2  0   0.229  -2.6362  -28.6590  30.2732
 YT1  H12  H  HCH2  0   0.221  -2.1930  -26.9647  32.0491
 YT1  H13  H  HCH2  0   0.225  -3.9093  -26.6308  32.1634
 YT1  H14  H  HCH2  0   0.224  -4.0382  -26.0178  29.8071
 YT1  H15  H  HCH2  0   0.183  -2.3487  -26.4185  29.5471
 YT1  H16  H  HCH2  0   0.234  -1.1194  -25.1361  31.8916
 YT1  H17  H  HCH2  0   0.183  -0.6688  -24.8241  30.2129
 YT1  H18  H  HCH1  0   0.211   0.2056  -20.9484  30.8159
 YT1  H19  H  HCH2  0   0.210  -1.7115  -19.9492  28.6760
 YT1  H20  H  HCH2  0   0.224  -0.1622  -20.7279  28.3971
 YT1  H22  H  HCH2  0   0.235  -6.2794  -31.2630  32.8296
 YT1  H23  H  HCH2  0   0.242  -5.4128  -32.3731  33.8596
 YT1  H25  H  HCH3  0   0.256  -6.0975  -35.7815  32.0936
 YT1  H26  H  HCH3  0   0.225  -5.5128  -35.3321  30.4823
 YT1  H27  H  HCH3  0   0.224  -4.3588  -35.8007  31.7486
 YT1  H28  H  HCH2  0   0.224  -0.2261  -16.9328  30.4263
 YT1  H29  H  HCH2  0   0.207  -1.7524  -17.6326  29.9199
 YT1  H30  H  HCH2  0   0.208   0.1138  -18.7576  32.0572
 YT1  H31  H  HCH2  0   0.224  -1.4358  -17.9920  32.3433
 YT1  H32  H  HCH2  0   0.210  -2.5990  -19.7942  31.1187
 YT1  H33  H  HCH2  0   0.229  -1.6387  -20.4692  32.4237
 YT1  H34  H  HCH2  0   0.235  -2.9621  -21.6734  29.0808
 YT1  H35  H  HCH2  0   0.192  -3.3934  -22.0043  30.7593
 YT1  H36  H  HCH2  0   0.230  -4.1096  -23.8283  29.3273
 YT1  H37  H  HCH2  0   0.183  -2.4888  -24.0080  28.6454
 YT1  H38  H  HCR6  0   0.239  -1.7659  -30.5313  30.2878
 YT1  H39  H  HCR6  0   0.248  -1.7799  -32.7957  29.3610
 YT1  H40  H  HCR6  0   0.271  -3.4211  -34.4509  30.1189
 YT1  O    O  O2    0  -0.466  -5.2738  -33.9478  32.0237
 YT1  H3   H  HCH2  0   0.208   1.0037  -18.9001  29.5851

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
 YT1  C13  C14  single    1.526  0.020  1.526
 YT1  C13  C12  single    1.529  0.020  1.529
 YT1  C14  C15  single    1.525  0.020  1.525
 YT1  C19  C18  single    1.518  0.020  1.518
 YT1  C19  N    single    1.452  0.020  1.452
 YT1  C18  N1   single    1.449  0.020  1.449
 YT1  N1   C12  single    1.458  0.020  1.458
 YT1  N1   C11  single    1.448  0.020  1.448
 YT1  C9   N    single    1.452  0.020  1.452
 YT1  C9   C8   single    1.523  0.020  1.523
 YT1  C12  C17  single    1.534  0.020  1.534
 YT1  N    C10  single    1.452  0.020  1.452
 YT1  C10  C11  single    1.518  0.020  1.518
 YT1  C22  C21  aromatic  1.379  0.020  1.379
 YT1  C22  C23  aromatic  1.390  0.020  1.390
 YT1  C15  C16  single    1.525  0.020  1.525
 YT1  C7   C8   single    1.526  0.020  1.526
 YT1  C7   C6   single    1.535  0.020  1.535
 YT1  C21  C20  aromatic  1.400  0.020  1.400
 YT1  C23  C1   aromatic  1.388  0.020  1.388
 YT1  C17  C16  single    1.526  0.020  1.526
 YT1  C20  C6   single    1.522  0.020  1.522
 YT1  C20  C2   aromatic  1.395  0.020  1.395
 YT1  C1   C2   aromatic  1.409  0.020  1.409
 YT1  C1   O    single    1.350  0.020  1.350
 YT1  C    O    single    1.411  0.020  1.411
 YT1  C6   C5   single    1.529  0.020  1.529
 YT1  C2   C3   single    1.507  0.020  1.507
 YT1  C5   C4   single    1.516  0.020  1.516
 YT1  C3   C4   single    1.520  0.020  1.520
 YT1  C4   H1   single    0.970  0.020  1.090
 YT1  C4   H2   single    0.970  0.020  1.090
 YT1  C14  H3   single    0.970  0.020  1.090
 YT1  C14  H4   single    0.970  0.020  1.090
 YT1  C5   H5   single    0.970  0.020  1.090
 YT1  C5   H6   single    0.970  0.020  1.090
 YT1  C6   H7   single    0.970  0.020  1.090
 YT1  C11  H8   single    0.970  0.020  1.090
 YT1  C11  H9   single    0.970  0.020  1.090
 YT1  C7   H10  single    0.970  0.020  1.090
 YT1  C7   H11  single    0.970  0.020  1.090
 YT1  C8   H12  single    0.970  0.020  1.090
 YT1  C8   H13  single    0.970  0.020  1.090
 YT1  C9   H14  single    0.970  0.020  1.090
 YT1  C9   H15  single    0.970  0.020  1.090
 YT1  C10  H16  single    0.970  0.020  1.090
 YT1  C10  H17  single    0.970  0.020  1.090
 YT1  C12  H18  single    0.970  0.020  1.090
 YT1  C13  H19  single    0.970  0.020  1.090
 YT1  C13  H20  single    0.970  0.020  1.090
 YT1  C3   H22  single    0.970  0.020  1.090
 YT1  C3   H23  single    0.970  0.020  1.090
 YT1  C    H25  single    0.970  0.020  1.090
 YT1  C    H26  single    0.970  0.020  1.090
 YT1  C    H27  single    0.970  0.020  1.090
 YT1  C15  H28  single    0.970  0.020  1.090
 YT1  C15  H29  single    0.970  0.020  1.090
 YT1  C16  H30  single    0.970  0.020  1.090
 YT1  C16  H31  single    0.970  0.020  1.090
 YT1  C17  H32  single    0.970  0.020  1.090
 YT1  C17  H33  single    0.970  0.020  1.090
 YT1  C18  H34  single    0.970  0.020  1.090
 YT1  C18  H35  single    0.970  0.020  1.090
 YT1  C19  H36  single    0.970  0.020  1.090
 YT1  C19  H37  single    0.970  0.020  1.090
 YT1  C21  H38  single    0.930  0.020  1.080
 YT1  C22  H39  single    0.930  0.020  1.080
 YT1  C23  H40  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
 YT1  H2   C4   H1   106.77  3.000
 YT1  H2   C4   C3   109.86  3.000
 YT1  H1   C4   C3   109.64  3.000
 YT1  H2   C4   C5   110.65  3.000
 YT1  H1   C4   C5   109.97  3.000
 YT1  C3   C4   C5   109.91  3.000
 YT1  H4   C14  H3   106.35  3.000
 YT1  H4   C14  C15  110.35  3.000
 YT1  H3   C14  C15  109.23  3.000
 YT1  H4   C14  C13  110.03  3.000
 YT1  H3   C14  C13  109.28  3.000
 YT1  C15  C14  C13  111.46  3.000
 YT1  H6   C5   H5   106.33  3.000
 YT1  H6   C5   C6   109.43  3.000
 YT1  H5   C5   C6   109.39  3.000
 YT1  H6   C5   C4   108.85  3.000
 YT1  H5   C5   C4   110.59  3.000
 YT1  C6   C5   C4   112.07  3.000
 YT1  H7   C6   C20  106.40  3.000
 YT1  H7   C6   C7   107.32  3.000
 YT1  C20  C6   C7   111.65  3.000
 YT1  H7   C6   C5   107.72  3.000
 YT1  C20  C6   C5   113.09  3.000
 YT1  C7   C6   C5   110.33  3.000
 YT1  H9   C11  H8   107.05  3.000
 YT1  H9   C11  N1   112.68  3.000
 YT1  H8   C11  N1   109.21  3.000
 YT1  H9   C11  C10  108.79  3.000
 YT1  H8   C11  C10  108.68  3.000
 YT1  N1   C11  C10  110.30  3.000
 YT1  H11  C7   H10  105.99  3.000
 YT1  H11  C7   C8   107.62  3.000
 YT1  H10  C7   C8   109.94  3.000
 YT1  H11  C7   C6   110.15  3.000
 YT1  H10  C7   C6   108.98  3.000
 YT1  C8   C7   C6   113.87  3.000
 YT1  H13  C8   H12  106.50  3.000
 YT1  H13  C8   C9   108.63  3.000
 YT1  H12  C8   C9   110.92  3.000
 YT1  H13  C8   C7   111.26  3.000
 YT1  H12  C8   C7   108.48  3.000
 YT1  C9   C8   C7   110.97  3.000
 YT1  H15  C9   H14  105.94  3.000
 YT1  H15  C9   N    111.01  3.000
 YT1  H14  C9   N    107.74  3.000
 YT1  H15  C9   C8   109.49  3.000
 YT1  H14  C9   C8   108.11  3.000
 YT1  N    C9   C8   114.16  3.000
 YT1  H17  C10  H16  107.07  3.000
 YT1  H17  C10  N    111.19  3.000
 YT1  H16  C10  N    109.85  3.000
 YT1  H17  C10  C11  108.90  3.000
 YT1  H16  C10  C11  108.55  3.000
 YT1  N    C10  C11  111.15  3.000
 YT1  H18  C12  C17  107.05  3.000
 YT1  H18  C12  N1   105.21  3.000
 YT1  C17  C12  N1   115.76  3.000
 YT1  H18  C12  C13  106.43  3.000
 YT1  C17  C12  C13  110.10  3.000
 YT1  N1   C12  C13  111.64  3.000
 YT1  H20  C13  H19  106.76  3.000
 YT1  H20  C13  C12  109.28  3.000
 YT1  H19  C13  C12  110.25  3.000
 YT1  H20  C13  C14  110.51  3.000
 YT1  H19  C13  C14  108.82  3.000
 YT1  C12  C13  C14  111.13  3.000
 YT1  C18  N1   C12  116.10  3.000
 YT1  C12  N1   C11  113.89  3.000
 YT1  C18  N1   C11  109.55  3.000
 YT1  H23  C3   H22  105.84  3.000
 YT1  H23  C3   C2   110.00  3.000
 YT1  H22  C3   C2   110.13  3.000
 YT1  H23  C3   C4   109.91  3.000
 YT1  H22  C3   C4   109.33  3.000
 YT1  C2   C3   C4   111.48  3.000
 YT1  C19  N    C10  109.65  3.000
 YT1  C10  N    C9   112.13  3.000
 YT1  C19  N    C9   110.92  3.000
 YT1  H27  C    H26  108.61  3.000
 YT1  H27  C    H25  108.72  3.000
 YT1  H26  C    H25  108.67  3.000
 YT1  H27  C    O    112.07  3.000
 YT1  H26  C    O    112.14  3.000
 YT1  H25  C    O    106.51  3.000
 YT1  C23  C1   C2   121.11  3.000
 YT1  C2   C1   O    115.63  3.000
 YT1  C23  C1   O    123.26  3.000
 YT1  H29  C15  H28  106.53  3.000
 YT1  H29  C15  C16  109.21  3.000
 YT1  H28  C15  C16  110.36  3.000
 YT1  H29  C15  C14  109.22  3.000
 YT1  H28  C15  C14  110.31  3.000
 YT1  C16  C15  C14  111.08  3.000
 YT1  H31  C16  H30  106.36  3.000
 YT1  H31  C16  C17  110.09  3.000
 YT1  H30  C16  C17  109.36  3.000
 YT1  H31  C16  C15  110.35  3.000
 YT1  H30  C16  C15  109.29  3.000
 YT1  C17  C16  C15  111.27  3.000
 YT1  H33  C17  H32  106.60  3.000
 YT1  H33  C17  C16  110.08  3.000
 YT1  H32  C17  C16  108.91  3.000
 YT1  H33  C17  C12  110.42  3.000
 YT1  H32  C17  C12  109.79  3.000
 YT1  C16  C17  C12  110.93  3.000
 YT1  H35  C18  H34  107.07  3.000
 YT1  H35  C18  C19  108.68  3.000
 YT1  H34  C18  C19  108.39  3.000
 YT1  H35  C18  N1   112.52  3.000
 YT1  H34  C18  N1   110.18  3.000
 YT1  C19  C18  N1   109.88  3.000
 YT1  H37  C19  H36  107.12  3.000
 YT1  H37  C19  C18  108.78  3.000
 YT1  H36  C19  C18  109.06  3.000
 YT1  H37  C19  N    111.58  3.000
 YT1  H36  C19  N    108.93  3.000
 YT1  C18  C19  N    111.26  3.000
 YT1  C20  C2   C1   119.19  3.000
 YT1  C1   C2   C3   119.22  3.000
 YT1  C20  C2   C3   121.56  3.000
 YT1  C21  C20  C2   119.11  3.000
 YT1  C2   C20  C6   122.29  3.000
 YT1  C21  C20  C6   118.57  3.000
 YT1  H38  C21  C22  119.01  3.000
 YT1  H38  C21  C20  120.01  3.000
 YT1  C22  C21  C20  120.97  3.000
 YT1  H39  C22  C23  119.36  3.000
 YT1  H39  C22  C21  120.07  3.000
 YT1  C23  C22  C21  120.57  3.000
 YT1  H40  C23  C22  119.36  3.000
 YT1  H40  C23  C1   121.66  3.000
 YT1  C22  C23  C1   118.98  3.000
 YT1  C1   O    C    118.84  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
 YT1  CONST_01  C21  C22  C23  C1      0.00   0.0  0
 YT1  CONST_02  C21  C20  C2   C1      0.00   0.0  0
 YT1  CONST_03  C22  C21  C20  C2      0.00   0.0  0
 YT1  CONST_04  C22  C23  C1   C2      0.00   0.0  0
 YT1  CONST_05  C23  C22  C21  C20     0.00   0.0  0
 YT1  CONST_06  C23  C1   C2   C20     0.00   0.0  0
 YT1  CONST_07  O    C1   C2   C3      0.00   0.0  0
 YT1  CONST_08  C22  C23  C1   O     180.00   0.0  0
 YT1  CONST_09  C20  C2   C1   O     180.00   0.0  0
 YT1  CONST_10  H38  C21  C20  C6      0.00   0.0  0
 YT1  CONST_11  H39  C22  C23  C1    180.00   0.0  0
 YT1  CONST_12  H38  C21  C20  C2    180.00   0.0  0
 YT1  CONST_13  H40  C23  C1   C2    180.00   0.0  0
 YT1  CONST_14  H39  C22  C21  C20   180.00   0.0  0
 YT1  CONST_15  H40  C23  C22  C21   180.00   0.0  0
 YT1  CONST_16  H38  C21  C22  C23   180.00   0.0  0
 YT1  Var_01    C20  C2   C3   C4    -21.17  30.0  1
 YT1  Var_02    C1   C2   C3   C4    156.93  30.0  1
 YT1  Var_03    C17  C16  C15  C14   -55.19  30.0  1
 YT1  Var_04    C2   C3   C4   C5     52.97  30.0  1
 YT1  Var_05    C3   C4   C5   C6    -62.61  30.0  1
 YT1  Var_06    C19  C18  N1   C11   -59.16  30.0  1
 YT1  Var_07    C19  N    C10  C11    56.08  30.0  1
 YT1  Var_08    C18  C19  N    C10   -56.49  30.0  1
 YT1  Var_09    C18  N1   C11  C10    59.06  30.0  1
 YT1  Var_10    C12  N1   C11  C10  -169.04  30.0  1
 YT1  Var_11    C15  C14  C13  C12   -56.02  30.0  1
 YT1  Var_12    C19  C18  N1   C12   170.12  30.0  1
 YT1  Var_13    C15  C16  C17  C12    56.54  30.0  1
 YT1  Var_14    C16  C15  C14  C13    54.89  30.0  1
 YT1  Var_15    N    C19  C18  N1     58.56  30.0  1
 YT1  Var_16    N    C10  C11  N1    -58.04  30.0  1
 YT1  Var_17    C9   N    C10  C11   179.76  30.0  1
 YT1  Var_18    C18  C19  N    C9    179.12  30.0  1
 YT1  Var_19    H30  C16  C15  C14    65.67  30.0  1
 YT1  Var_20    H31  C16  C15  C14  -177.70  30.0  1
 YT1  Var_21    H22  C3   C4   C5    -69.03  30.0  1
 YT1  Var_22    H23  C3   C4   C5    175.20  30.0  1
 YT1  Var_23    H1   C4   C5   C6     58.18  30.0  1
 YT1  Var_24    H2   C4   C5   C6    175.88  30.0  1
 YT1  Var_25    H34  C18  N1   C11  -178.51  30.0  1
 YT1  Var_26    H35  C18  N1   C11    62.08  30.0  1
 YT1  Var_27    H36  C19  N    C10  -176.75  30.0  1
 YT1  Var_28    H37  C19  N    C10    65.20  30.0  1
 YT1  Var_29    H3   C14  C13  C12    64.81  30.0  1
 YT1  Var_30    H4   C14  C13  C12  -178.77  30.0  1
 YT1  Var_31    H34  C18  N1   C12    50.76  30.0  1
 YT1  Var_32    H35  C18  N1   C12   -68.64  30.0  1
 YT1  Var_33    H8   C11  N1   C12   -49.67  30.0  1
 YT1  Var_34    H9   C11  N1   C12    69.16  30.0  1
 YT1  Var_35    H30  C16  C17  C12   -64.28  30.0  1
 YT1  Var_36    H31  C16  C17  C12   179.20  30.0  1
 YT1  Var_37    H28  C15  C14  C13   177.60  30.0  1
 YT1  Var_38    H29  C15  C14  C13   -65.63  30.0  1
 YT1  Var_39    H36  C19  C18  N1    178.74  30.0  1
 YT1  Var_40    H37  C19  C18  N1    -64.74  30.0  1
 YT1  Var_41    H16  C10  C11  N1   -178.96  30.0  1
 YT1  Var_42    H17  C10  C11  N1     64.79  30.0  1
 YT1  Var_43    H5   C5   C4   C3    175.04  30.0  1
 YT1  Var_44    H6   C5   C4   C3     58.57  30.0  1
 YT1  Var_45    H34  C18  C19  N     179.01  30.0  1
 YT1  Var_46    H35  C18  C19  N     -64.95  30.0  1
 YT1  Var_47    H8   C11  C10  N    -177.74  30.0  1
 YT1  Var_48    H9   C11  C10  N      66.03  30.0  1
 YT1  Var_49    H22  C3   C2   C1    -81.53  30.0  1
 YT1  Var_50    H23  C3   C2   C1     34.76  30.0  1
 YT1  Var_51    H19  C13  C14  C15    65.56  30.0  1
 YT1  Var_52    H20  C13  C14  C15  -177.52  30.0  1
 YT1  Var_53    H32  C17  C16  C15   -64.40  30.0  1
 YT1  Var_54    H33  C17  C16  C15   179.06  30.0  1
 YT1  Var_55    H3   C14  C15  C16   -65.96  30.0  1
 YT1  Var_56    H4   C14  C15  C16   177.47  30.0  1
 YT1  Var_57    H28  C15  C16  C17  -177.88  30.0  1
 YT1  Var_58    H29  C15  C16  C17    65.33  30.0  1
 YT1  Var_59    H8   C11  N1   C18   178.43  30.0  1
 YT1  Var_60    H9   C11  N1   C18   -62.74  30.0  1
 YT1  Var_61    H16  C10  N    C19   176.23  30.0  1
 YT1  Var_62    H17  C10  N    C19   -65.42  30.0  1
 YT1  Var_63    H1   C4   C3   C2    -68.02  30.0  1
 YT1  Var_64    H2   C4   C3   C2    174.95  30.0  1
 YT1  Var_65    H22  C3   C2   C20   100.37  30.0  1
 YT1  Var_66    H23  C3   C2   C20  -143.35  30.0  1
 YT1  Var_67    C19  N    C9   C8   -164.09  30.0  3
 YT1  Var_68    C10  N    C9   C8     72.94  30.0  3
 YT1  Var_69    C23  C1   O    C       2.45  30.0  1
 YT1  Var_70    C2   C1   O    C    -177.13  30.0  1
 YT1  Var_71    H36  C19  N    C9     58.86  30.0  1
 YT1  Var_72    H37  C19  N    C9    -59.19  30.0  1
 YT1  Var_73    H16  C10  N    C9    -60.09  30.0  1
 YT1  Var_74    H17  C10  N    C9     58.26  30.0  1
 YT1  Var_75    H14  C9   N    C10  -166.98  30.0  1
 YT1  Var_76    H15  C9   N    C10   -51.40  30.0  1
 YT1  Var_77    H14  C9   N    C19   -44.01  30.0  1
 YT1  Var_78    H15  C9   N    C19    71.57  30.0  1
 YT1  Var_79    C9   C8   C7   C6    176.07  30.0  3
 YT1  Var_80    N    C9   C8   C7   -176.68  30.0  1
 YT1  Var_81    H12  C8   C7   C6     53.98  30.0  3
 YT1  Var_82    H13  C8   C7   C6    -62.84  30.0  3
 YT1  Var_83    H12  C8   C9   N     -56.02  30.0  3
 YT1  Var_84    H13  C8   C9   N      60.70  30.0  3
 YT1  Var_85    H25  C    O    C1    178.44  30.0  3
 YT1  Var_86    H26  C    O    C1    -62.81  30.0  3
 YT1  Var_87    H27  C    O    C1     59.66  30.0  3
 YT1  Var_88    H14  C9   C8   C7     63.45  30.0  1
 YT1  Var_89    H15  C9   C8   C7    -51.53  30.0  1
 YT1  Var_90    H10  C7   C8   C9    -61.32  30.0  1
 YT1  Var_91    H11  C7   C8   C9     53.68  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
 YT1  chir_01  C6   C7   C20  C5   positiv
 YT1  chir_02  C12  C13  N1   C17  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
 YT1  plan-1  C6   0.020
 YT1  plan-1  C3   0.020
 YT1  plan-1  C1   0.020
 YT1  plan-1  C2   0.020
 YT1  plan-1  C20  0.020
 YT1  plan-1  C21  0.020
 YT1  plan-1  C22  0.020
 YT1  plan-1  C23  0.020
 YT1  plan-1  H38  0.020
 YT1  plan-1  H39  0.020
 YT1  plan-1  H40  0.020
 YT1  plan-1  O    0.020

