# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 22:04:06 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1n(CC#CC)c2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
#
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
 U6N  U6N  "(2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid"  ligand  61  35  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U6N
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
 U6N  C1   C   CH3    0  -0.653  27.0348  7.6494  -1.9400
 U6N  C2   C   CH2    0  -0.533  27.6662  6.9598  -0.7291
 U6N  C3   C   CR5    0   0.370  26.7287  6.8460   0.4227
 U6N  C4   C   CR5    0  -0.094  25.9117  5.7986   0.7565
 U6N  C5   C   CR5    0  -0.072  25.1609  6.2143   1.9007
 U6N  C6   C   C      0   0.457  24.1890  5.6538   2.7609
 U6N  N1   N   NH1    0  -0.654  23.7451  4.4042   2.5916
 U6N  C7   C   CH1    0  -0.192  22.6511  3.8078   3.3142
 U6N  C8   C   CH2    0  -0.553  22.7698  2.2813   3.2098
 U6N  C9   C   CR6    0   0.160  24.1217  1.7769   3.6298
 U6N  C10  C   CR16   0  -0.308  24.4702  1.7129   4.9778
 U6N  C11  C   CR16   0  -0.238  25.7305  1.2832   5.3686
 U6N  C12  C   CR16   0  -0.276  26.6679  0.9078   4.4134
 U6N  C13  C   CR16   0  -0.233  26.3327  0.9656   3.0676
 U6N  C14  C   CR16   0  -0.322  25.0704  1.3991   2.6827
 U6N  C15  C   C      0   0.412  21.2512  4.2851   2.8279
 U6N  O1   O   OC    -1  -0.606  20.2906  3.7744   3.4364
 U6N  O2   O   O      0  -0.582  21.2153  5.1098   1.9011
 U6N  N2   N   N      0  -0.490  23.7459  6.3808   3.7929
 U6N  C16  C   C1     0   0.032  24.2364  7.6051   3.9693
 U6N  N3   N   N      0  -0.468  25.1348  8.2407   3.2429
 U6N  C17  C   CR5    0   0.474  25.5699  7.5076   2.2146
 U6N  N4   N   NR5    0  -0.565  26.5033  7.8893   1.3014
 U6N  C18  C   CH2    0  -0.491  27.2670  9.1161   1.3828
 U6N  C19  C   CSP    0   0.094  28.5481  8.9250   2.0588
 U6N  C20  C   CSP    0   0.012  29.5993  8.7548   2.6180
 U6N  C21  C   CH3    0  -0.815  30.8695  8.5413   3.2925
 U6N  C22  C   CR6    0  -0.080  25.8009  4.5136   0.0416
 U6N  C23  C   CR6    0   0.138  26.8178  3.5462   0.1048
 U6N  C24  C   CH3    0  -0.748  28.0636  3.7504   0.9113
 U6N  C25  C   CR6    0  -0.095  26.6184  2.3679  -0.6153
 U6N  CL1  CL  CL     0  -0.124  27.8551  1.1462  -0.6040
 U6N  C26  C   CR16   0  -0.205  25.4674  2.1103  -1.3408
 U6N  C27  C   CR16   0  -0.265  24.4659  3.0670  -1.3695
 U6N  C28  C   CR16   0  -0.290  24.6386  4.2600  -0.6890
 U6N  H1   H   HCH3   0   0.237  27.7417  7.6908  -2.7685
 U6N  H2   H   HCH3   0   0.231  26.1519  7.1054  -2.2753
 U6N  H3   H   HCH3   0   0.230  26.7295  8.6713  -1.7128
 U6N  H4   H   HCH2   0   0.262  27.9768  5.9537  -1.0144
 U6N  H5   H   HCH2   0   0.255  28.5785  7.4828  -0.4314
 U6N  H6   H   HNH1   0   0.404  24.0195  3.9452   1.7373
 U6N  H7   H   HCH1   0   0.244  22.7503  4.0870   4.3668
 U6N  H8   H   HCH2   0   0.258  21.9886  1.8406   3.8284
 U6N  H9   H   HCH2   0   0.244  22.5717  1.9700   2.1791
 U6N  H10  H   HCR6   0   0.243  23.7451  2.0024   5.7305
 U6N  H11  H   HCR6   0   0.249  25.9814  1.2373   6.4209
 U6N  H12  H   HCR6   0   0.250  27.6504  0.5694   4.7168
 U6N  H13  H   HCR6   0   0.239  27.0532  0.6734   2.3140
 U6N  H14  H   HCR6   0   0.246  24.8179  1.4419   1.6285
 U6N  H16  H   H      0   0.237  23.8423  8.1465   4.8238
 U6N  H17  H   HCH2   0   0.300  27.4222  9.5160   0.3795
 U6N  H18  H   HCH2   0   0.301  26.6632  9.8496   1.9180
 U6N  H19  H   HCH3   0   0.268  31.0900  7.4768   3.3749
 U6N  H20  H   HCH3   0   0.267  31.6877  9.0092   2.7447
 U6N  H21  H   HCH3   0   0.267  30.8570  8.9593   4.2990
 U6N  H22  H   HCH3   0   0.253  28.9390  3.8585   0.2681
 U6N  H23  H   HCH3   0   0.260  27.9919  4.6417   1.5288
 U6N  H24  H   HCH3   0   0.254  28.2510  2.9007   1.5688
 U6N  H25  H   HCR6   0   0.278  25.3559  1.1763  -1.8748
 U6N  H26  H   HCR6   0   0.266  23.5591  2.8819  -1.9295
 U6N  H27  H   HCR6   0   0.260  23.8630  5.0153  -0.7232

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
 U6N  C1   C2   single    1.530  0.020  1.530
 U6N  C27  C26  aromatic  1.385  0.020  1.385
 U6N  C27  C28  aromatic  1.384  0.020  1.384
 U6N  C26  C25  aromatic  1.385  0.020  1.385
 U6N  C28  C22  aromatic  1.396  0.020  1.396
 U6N  C2   C3   single    1.489  0.020  1.489
 U6N  C25  CL1  single    1.738  0.020  1.738
 U6N  C25  C23  aromatic  1.395  0.020  1.395
 U6N  C22  C23  aromatic  1.405  0.020  1.405
 U6N  C22  C4   single    1.475  0.020  1.475
 U6N  C23  C24  single    1.498  0.020  1.498
 U6N  C3   C4   aromatic  1.370  0.020  1.370
 U6N  C3   N4   aromatic  1.383  0.020  1.383
 U6N  C4   C5   aromatic  1.430  0.020  1.430
 U6N  C18  N4   single    1.447  0.020  1.447
 U6N  C18  C19  single    1.461  0.020  1.461
 U6N  N4   C17  aromatic  1.360  0.020  1.360
 U6N  C19  C20  triple    1.203  0.020  1.203
 U6N  O2   C15  deloc     1.241  0.020  1.241
 U6N  C5   C17  aromatic  1.392  0.020  1.392
 U6N  C5   C6   aromatic  1.414  0.020  1.414
 U6N  C20  C21  single    1.454  0.020  1.454
 U6N  C17  N3   aromatic  1.336  0.020  1.336
 U6N  C14  C13  aromatic  1.389  0.020  1.389
 U6N  C14  C9   aromatic  1.393  0.020  1.393
 U6N  N1   C6   single    1.337  0.020  1.337
 U6N  N1   C7   single    1.440  0.020  1.440
 U6N  C6   N2   aromatic  1.338  0.020  1.338
 U6N  C13  C12  aromatic  1.388  0.020  1.388
 U6N  C15  C7   single    1.557  0.020  1.557
 U6N  C15  O1   deloc     1.247  0.020  1.247
 U6N  C8   C7   single    1.535  0.020  1.535
 U6N  C8   C9   single    1.503  0.020  1.503
 U6N  N3   C16  aromatic  1.319  0.020  1.319
 U6N  C9   C10  aromatic  1.394  0.020  1.394
 U6N  N2   C16  aromatic  1.331  0.020  1.331
 U6N  C12  C11  aromatic  1.390  0.020  1.390
 U6N  C10  C11  aromatic  1.388  0.020  1.388
 U6N  C1   H1   single    0.970  0.020  1.090
 U6N  C1   H2   single    0.970  0.020  1.090
 U6N  C1   H3   single    0.970  0.020  1.090
 U6N  C2   H4   single    0.970  0.020  1.090
 U6N  C2   H5   single    0.970  0.020  1.090
 U6N  N1   H6   single    0.860  0.020  1.020
 U6N  C7   H7   single    0.970  0.020  1.090
 U6N  C8   H8   single    0.970  0.020  1.090
 U6N  C8   H9   single    0.970  0.020  1.090
 U6N  C10  H10  single    0.930  0.020  1.080
 U6N  C11  H11  single    0.930  0.020  1.080
 U6N  C12  H12  single    0.930  0.020  1.080
 U6N  C13  H13  single    0.930  0.020  1.080
 U6N  C14  H14  single    0.930  0.020  1.080
 U6N  C16  H16  single    0.930  0.020  1.080
 U6N  C18  H17  single    0.970  0.020  1.090
 U6N  C18  H18  single    0.970  0.020  1.090
 U6N  C21  H19  single    0.970  0.020  1.090
 U6N  C21  H20  single    0.970  0.020  1.090
 U6N  C21  H21  single    0.970  0.020  1.090
 U6N  C24  H22  single    0.970  0.020  1.090
 U6N  C24  H23  single    0.970  0.020  1.090
 U6N  C24  H24  single    0.970  0.020  1.090
 U6N  C26  H25  single    0.930  0.020  1.080
 U6N  C27  H26  single    0.930  0.020  1.080
 U6N  C28  H27  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
 U6N  H3   C1   H2   107.76  3.000
 U6N  H3   C1   H1   107.72  3.000
 U6N  H2   C1   H1   108.09  3.000
 U6N  H3   C1   C2   111.91  3.000
 U6N  H2   C1   C2   110.66  3.000
 U6N  H1   C1   C2   110.56  3.000
 U6N  H5   C2   H4   105.96  3.000
 U6N  H5   C2   C3   110.57  3.000
 U6N  H4   C2   C3   108.12  3.000
 U6N  H5   C2   C1   110.15  3.000
 U6N  H4   C2   C1   109.04  3.000
 U6N  C3   C2   C1   112.75  3.000
 U6N  N4   C3   C4   108.96  3.000
 U6N  N4   C3   C2   122.44  3.000
 U6N  C4   C3   C2   128.49  3.000
 U6N  C22  C4   C5   126.99  3.000
 U6N  C5   C4   C3   106.61  3.000
 U6N  C22  C4   C3   126.37  3.000
 U6N  C17  C5   C6   115.66  3.000
 U6N  C6   C5   C4   137.09  3.000
 U6N  C17  C5   C4   107.23  3.000
 U6N  N2   C6   N1   119.71  3.000
 U6N  N2   C6   C5   118.79  3.000
 U6N  N1   C6   C5   121.45  3.000
 U6N  H6   N1   C7   116.33  3.000
 U6N  H6   N1   C6   116.27  3.000
 U6N  C7   N1   C6   125.15  3.000
 U6N  H7   C7   C15  107.70  3.000
 U6N  H7   C7   C8   108.20  3.000
 U6N  C15  C7   C8   110.68  3.000
 U6N  H7   C7   N1   107.96  3.000
 U6N  C8   C7   N1   108.60  3.000
 U6N  C15  C7   N1   113.54  3.000
 U6N  H9   C8   H8   106.85  3.000
 U6N  H9   C8   C9   109.30  3.000
 U6N  H8   C8   C9   110.52  3.000
 U6N  H9   C8   C7   109.44  3.000
 U6N  H8   C8   C7   107.95  3.000
 U6N  C9   C8   C7   112.61  3.000
 U6N  C14  C9   C10  118.36  3.000
 U6N  C10  C9   C8   120.70  3.000
 U6N  C14  C9   C8   120.91  3.000
 U6N  H10  C10  C11  119.63  3.000
 U6N  H10  C10  C9   119.47  3.000
 U6N  C11  C10  C9   120.90  3.000
 U6N  H11  C11  C12  120.01  3.000
 U6N  H11  C11  C10  119.82  3.000
 U6N  C12  C11  C10  120.18  3.000
 U6N  H12  C12  C13  120.26  3.000
 U6N  H12  C12  C11  120.26  3.000
 U6N  C13  C12  C11  119.48  3.000
 U6N  H13  C13  C14  119.73  3.000
 U6N  H13  C13  C12  120.19  3.000
 U6N  C14  C13  C12  120.07  3.000
 U6N  H14  C14  C13  119.54  3.000
 U6N  H14  C14  C9   119.45  3.000
 U6N  C13  C14  C9   121.01  3.000
 U6N  O2   C15  O1   127.91  3.000
 U6N  O1   C15  C7   114.51  3.000
 U6N  O2   C15  C7   117.58  3.000
 U6N  C16  N2   C6   118.69  3.000
 U6N  H16  C16  N3   116.14  3.000
 U6N  H16  C16  N2   115.43  3.000
 U6N  N3   C16  N2   128.44  3.000
 U6N  C17  N3   C16  112.42  3.000
 U6N  N4   C17  N3   125.89  3.000
 U6N  N3   C17  C5   125.99  3.000
 U6N  N4   C17  C5   108.11  3.000
 U6N  C18  N4   C17  124.20  3.000
 U6N  C17  N4   C3   109.07  3.000
 U6N  C18  N4   C3   126.11  3.000
 U6N  H18  C18  H17  106.47  3.000
 U6N  H18  C18  C19  110.27  3.000
 U6N  H17  C18  C19  110.41  3.000
 U6N  H18  C18  N4   107.79  3.000
 U6N  H17  C18  N4   109.51  3.000
 U6N  C19  C18  N4   112.20  3.000
 U6N  C20  C19  C18  180.00  3.000
 U6N  C21  C20  C19  180.00  3.000
 U6N  H21  C21  H20  107.94  3.000
 U6N  H21  C21  H19  107.88  3.000
 U6N  H20  C21  H19  107.77  3.000
 U6N  H21  C21  C20  111.22  3.000
 U6N  H20  C21  C20  111.08  3.000
 U6N  H19  C21  C20  110.80  3.000
 U6N  C28  C22  C23  120.07  3.000
 U6N  C23  C22  C4   121.58  3.000
 U6N  C28  C22  C4   118.33  3.000
 U6N  C25  C23  C24  120.79  3.000
 U6N  C24  C23  C22  122.16  3.000
 U6N  C25  C23  C22  117.05  3.000
 U6N  H24  C24  H23  107.93  3.000
 U6N  H24  C24  H22  107.13  3.000
 U6N  H23  C24  H22  107.85  3.000
 U6N  H24  C24  C23  111.18  3.000
 U6N  H23  C24  C23  111.27  3.000
 U6N  H22  C24  C23  111.30  3.000
 U6N  C26  C25  CL1  117.64  3.000
 U6N  CL1  C25  C23  119.24  3.000
 U6N  C26  C25  C23  123.12  3.000
 U6N  H25  C26  C27  120.77  3.000
 U6N  H25  C26  C25  120.33  3.000
 U6N  C27  C26  C25  118.89  3.000
 U6N  H26  C27  C28  120.43  3.000
 U6N  H26  C27  C26  119.90  3.000
 U6N  C28  C27  C26  119.66  3.000
 U6N  H27  C28  C27  119.75  3.000
 U6N  H27  C28  C22  119.08  3.000
 U6N  C27  C28  C22  121.17  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
 U6N  CONST_03  C17  C5   C4   C3      0.00   0.0  0
 U6N  CONST_04  C6   C5   C4   C3    180.00   0.0  0
 U6N  CONST_05  C5   C17  N4   C3      0.00   0.0  0
 U6N  CONST_06  N3   C17  N4   C3    180.00   0.0  0
 U6N  CONST_07  C27  C28  C22  C4    180.00   0.0  0
 U6N  CONST_08  C25  C23  C22  C4    180.00   0.0  0
 U6N  CONST_09  C17  N4   C3   C4      0.00   0.0  0
 U6N  CONST_10  N4   C17  C5   C4      0.00   0.0  0
 U6N  CONST_11  N3   C17  C5   C4    180.00   0.0  0
 U6N  CONST_12  N2   C6   C5   C4    180.00   0.0  0
 U6N  CONST_15  N4   C3   C4   C5      0.00   0.0  0
 U6N  CONST_16  C16  N3   C17  C5      0.00   0.0  0
 U6N  CONST_17  C16  N2   C6   C5      0.00   0.0  0
 U6N  CONST_18  C22  C4   C5   C6      0.00   0.0  0
 U6N  CONST_19  N4   C17  C5   C6    180.00   0.0  0
 U6N  CONST_20  N3   C17  C5   C6      0.00   0.0  0
 U6N  CONST_21  N3   C16  N2   C6      0.00   0.0  0
 U6N  CONST_22  C12  C13  C14  C9      0.00   0.0  0
 U6N  CONST_23  C12  C11  C10  C9      0.00   0.0  0
 U6N  CONST_24  C13  C14  C9   C10     0.00   0.0  0
 U6N  CONST_25  C13  C12  C11  C10     0.00   0.0  0
 U6N  CONST_26  C14  C13  C12  C11     0.00   0.0  0
 U6N  CONST_27  C14  C9   C10  C11     0.00   0.0  0
 U6N  CONST_28  C17  C5   C6   N2      0.00   0.0  0
 U6N  CONST_29  C17  N3   C16  N2      0.00   0.0  0
 U6N  CONST_30  N4   C17  N3   C16   180.00   0.0  0
 U6N  CONST_31  C22  C4   C5   C17   180.00   0.0  0
 U6N  CONST_32  C22  C4   C3   N4    180.00   0.0  0
 U6N  CONST_33  C26  C27  C28  C22     0.00   0.0  0
 U6N  CONST_34  C26  C25  C23  C22     0.00   0.0  0
 U6N  CONST_35  C27  C26  C25  C23     0.00   0.0  0
 U6N  CONST_36  C27  C28  C22  C23     0.00   0.0  0
 U6N  CONST_37  C28  C27  C26  C25     0.00   0.0  0
 U6N  CONST_38  C28  C22  C23  C25     0.00   0.0  0
 U6N  CONST_39  C22  C4   C3   C2      0.00   0.0  0
 U6N  CONST_40  C5   C4   C3   C2    180.00   0.0  0
 U6N  CONST_41  C17  N4   C3   C2    180.00   0.0  0
 U6N  CONST_42  C24  C23  C22  C4      0.00   0.0  0
 U6N  CONST_43  C18  N4   C3   C4    180.00   0.0  0
 U6N  CONST_44  N1   C6   C5   C4      0.00   0.0  0
 U6N  CONST_45  C18  N4   C17  C5    180.00   0.0  0
 U6N  CONST_46  C17  C5   C6   N1    180.00   0.0  0
 U6N  CONST_47  C16  N2   C6   N1    180.00   0.0  0
 U6N  CONST_48  C13  C14  C9   C8    180.00   0.0  0
 U6N  CONST_49  C11  C10  C9   C8    180.00   0.0  0
 U6N  CONST_50  C18  N4   C17  N3      0.00   0.0  0
 U6N  CONST_51  CL1  C25  C23  C22   180.00   0.0  0
 U6N  CONST_52  C26  C25  C23  C24   180.00   0.0  0
 U6N  CONST_53  C28  C22  C23  C24   180.00   0.0  0
 U6N  CONST_54  C27  C26  C25  CL1   180.00   0.0  0
 U6N  CONST_55  H27  C28  C22  C4      0.00   0.0  0
 U6N  CONST_56  H16  C16  N2   C6    180.00   0.0  0
 U6N  CONST_57  H13  C13  C14  C9    180.00   0.0  0
 U6N  CONST_58  H11  C11  C10  C9    180.00   0.0  0
 U6N  CONST_59  H14  C14  C9   C10   180.00   0.0  0
 U6N  CONST_60  H12  C12  C11  C10   180.00   0.0  0
 U6N  CONST_61  H13  C13  C12  C11   180.00   0.0  0
 U6N  CONST_62  H14  C14  C13  C12   180.00   0.0  0
 U6N  CONST_63  H10  C10  C11  C12   180.00   0.0  0
 U6N  CONST_64  H11  C11  C12  C13   180.00   0.0  0
 U6N  CONST_65  H12  C12  C13  C14   180.00   0.0  0
 U6N  CONST_66  H10  C10  C9   C14   180.00   0.0  0
 U6N  CONST_67  H16  C16  N3   C17   180.00   0.0  0
 U6N  CONST_68  H26  C27  C28  C22   180.00   0.0  0
 U6N  CONST_69  H25  C26  C25  C23   180.00   0.0  0
 U6N  CONST_70  H27  C28  C22  C23   180.00   0.0  0
 U6N  CONST_71  H26  C27  C26  C25   180.00   0.0  0
 U6N  CONST_72  H27  C28  C27  C26   180.00   0.0  0
 U6N  CONST_73  H25  C26  C27  C28   180.00   0.0  0
 U6N  CONST_74  C7   N1   C6   C5    180.00   0.0  0
 U6N  CONST_75  N2   C6   N1   C7      0.00   0.0  0
 U6N  CONST_76  H6   N1   C6   C5      0.00   0.0  0
 U6N  CONST_77  H6   N1   C6   N2    180.00   0.0  0
 U6N  Var_01    C4   C3   C2   C1     94.03  30.0  2
 U6N  Var_02    N4   C3   C2   C1    -81.74  30.0  2
 U6N  Var_03    C19  C18  N4   C3    -76.85  30.0  2
 U6N  Var_04    C14  C9   C8   C7   -102.49  30.0  2
 U6N  Var_05    C10  C9   C8   C7     75.63  30.0  2
 U6N  Var_06    C19  C18  N4   C17    93.14  30.0  2
 U6N  Var_07    H17  C18  N4   C3     46.11  30.0  2
 U6N  Var_08    H18  C18  N4   C3    161.56  30.0  2
 U6N  Var_09    H4   C2   C3   C4    -26.59  30.0  2
 U6N  Var_10    H5   C2   C3   C4   -142.18  30.0  2
 U6N  Var_11    H8   C8   C9   C10   -45.20  30.0  3
 U6N  Var_12    H9   C8   C9   C10  -162.52  30.0  3
 U6N  Var_13    H8   C8   C9   C14   136.69  30.0  3
 U6N  Var_14    H9   C8   C9   C14    19.37  30.0  3
 U6N  Var_15    H17  C18  N4   C17  -143.89  30.0  2
 U6N  Var_16    H18  C18  N4   C17   -28.45  30.0  2
 U6N  Var_17    H4   C2   C3   N4    157.63  30.0  2
 U6N  Var_18    H5   C2   C3   N4     42.05  30.0  2
 U6N  Var_19    H22  C24  C23  C22  -111.76  30.0  2
 U6N  Var_20    H23  C24  C23  C22     8.56  30.0  2
 U6N  Var_21    H24  C24  C23  C22   128.90  30.0  2
 U6N  Var_22    H22  C24  C23  C25    68.62  30.0  2
 U6N  Var_23    H23  C24  C23  C25  -171.06  30.0  2
 U6N  Var_24    H24  C24  C23  C25   -50.72  30.0  2
 U6N  Var_25    C20  C19  C18  N4     -4.63  30.0  3
 U6N  Var_26    H1   C1   C2   C3   -178.56  30.0  3
 U6N  Var_27    H2   C1   C2   C3    -58.84  30.0  3
 U6N  Var_28    H3   C1   C2   C3     61.37  30.0  3
 U6N  Var_29    C21  C20  C19  C18    25.51  30.0  1
 U6N  Var_30    H19  C21  C20  C19    -6.88  30.0  3
 U6N  Var_31    H20  C21  C20  C19   112.88  30.0  3
 U6N  Var_32    H21  C21  C20  C19  -126.87  30.0  3
 U6N  Var_33    H17  C18  C19  C20  -127.09  30.0  1
 U6N  Var_34    H18  C18  C19  C20   115.54  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
 U6N  chir_01  C7  N1  C15  C8  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
 U6N  plan-1  C8   0.020
 U6N  plan-1  C9   0.020
 U6N  plan-1  C10  0.020
 U6N  plan-1  C11  0.020
 U6N  plan-1  C12  0.020
 U6N  plan-1  C13  0.020
 U6N  plan-1  C14  0.020
 U6N  plan-1  H10  0.020
 U6N  plan-1  H11  0.020
 U6N  plan-1  H12  0.020
 U6N  plan-1  H13  0.020
 U6N  plan-1  H14  0.020
 U6N  plan-2  C4   0.020
 U6N  plan-2  C22  0.020
 U6N  plan-2  C23  0.020
 U6N  plan-2  C24  0.020
 U6N  plan-2  C25  0.020
 U6N  plan-2  CL1  0.020
 U6N  plan-2  C26  0.020
 U6N  plan-2  C27  0.020
 U6N  plan-2  C28  0.020
 U6N  plan-2  H25  0.020
 U6N  plan-2  H26  0.020
 U6N  plan-2  H27  0.020
 U6N  plan-3  C2   0.020
 U6N  plan-3  C3   0.020
 U6N  plan-3  C4   0.020
 U6N  plan-3  C5   0.020
 U6N  plan-3  C6   0.020
 U6N  plan-3  N1   0.020
 U6N  plan-3  N2   0.020
 U6N  plan-3  C16  0.020
 U6N  plan-3  N3   0.020
 U6N  plan-3  C17  0.020
 U6N  plan-3  N4   0.020
 U6N  plan-3  C18  0.020
 U6N  plan-3  C22  0.020
 U6N  plan-3  H16  0.020
 U6N  plan-4  C6   0.020
 U6N  plan-4  N1   0.020
 U6N  plan-4  C7   0.020
 U6N  plan-4  H6   0.020
 U6N  plan-5  C7   0.020
 U6N  plan-5  C15  0.020
 U6N  plan-5  O1   0.020
 U6N  plan-5  O2   0.020

