# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 19:18:14 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCCN4C=CC(=O)NC4=O)cc(\C=C\C#N)c1
#
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
 9UV  9UV  "(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile"
  ligand  65  38  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9UV
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
 9UV  C17   C   CSP   0   0.087  468.1562  -19.9724  129.6753
 9UV  C15   C   C1    0  -0.345  467.7252  -19.1204  128.6249
 9UV  C00   C   CR16  0  -0.540  466.4961  -18.2298  119.7271
 9UV  C01   C   CR6   0   0.422  467.3669  -17.5317  118.8902
 9UV  C02   C   CR16  0  -0.378  468.6280  -17.1596  119.3486
 9UV  C03   C   CR16  0  -0.299  469.0138  -17.4987  120.6342
 9UV  C04   C   CR6   0   0.195  468.1665  -18.2082  121.4640
 9UV  C05   C   CR6   0   0.411  466.8946  -18.5726  121.0156
 9UV  O0A   O   O2    0  -0.497  468.6174  -18.6314  122.6896
 9UV  O0B   O   O2    0  -0.465  466.1259  -19.2363  121.8929
 9UV  C0C   C   CR6   0   0.411  468.0490  -18.1734  123.8286
 9UV  C0D   C   CR16  0  -0.303  467.1989  -17.0784  123.8804
 9UV  C0E   C   CR6   0  -0.009  466.6814  -16.7060  125.1144
 9UV  C0F   C   CR16  0  -0.289  466.9815  -17.3800  126.2805
 9UV  C0G   C   CR6   0   0.140  467.8487  -18.4747  126.2152
 9UV  C0H   C   CR16  0  -0.392  468.3800  -18.8619  124.9896
 9UV  C0M   C   C1    0  -0.207  468.2140  -19.2649  127.3858
 9UV  C0O   C   CH2   0  -0.193  464.8310  -19.6547  121.5064
 9UV  C0P   C   CH2   0  -0.354  464.1426  -20.1997  122.7377
 9UV  N0S   N   NR6   0  -0.520  464.8813  -21.2765  123.3825
 9UV  C0V   C   CR6   0   0.732  464.8160  -22.5413  122.8370
 9UV  N0W   N   NR16  0  -0.732  465.5471  -23.4906  123.5013
 9UV  C0X   C   CR6   0   0.563  466.3360  -23.3248  124.6322
 9UV  C0Y   C   CR16  0  -0.512  466.3582  -21.9683  125.1190
 9UV  C0Z   C   CR16  0   0.111  465.6458  -21.0234  124.4825
 9UV  O10   O   O     0  -0.472  464.1603  -22.7946  121.8483
 9UV  O12   O   O     0  -0.456  466.9243  -24.2714  125.1194
 9UV  N19   N   NS    0  -0.260  468.4966  -20.6582  130.5380
 9UV  C1A   C   CH2   0  -0.192  465.8160  -17.5871  117.0809
 9UV  C1B   C   CH2   0  -0.293  465.7998  -17.1271  115.6336
 9UV  N1E   N   NT    0  -0.432  464.5360  -17.4278  114.9933
 9UV  C1H   C   CH2   0  -0.303  464.3455  -16.6294  113.7947
 9UV  C1I   C   CH2   0  -0.312  464.3888  -18.8370  114.6666
 9UV  C1J   C   CH2   0  -0.187  462.9946  -16.9285  113.1732
 9UV  C1N   C   CH2   0  -0.184  463.0385  -19.0858  114.0209
 9UV  O1Q   O   O2    0  -0.478  462.8548  -18.2976  112.8680
 9UV  H1    H   H     0   0.323  466.9878  -18.3741  128.8930
 9UV  H2    H   HCR6  0   0.313  465.5134  -18.5121  119.3775
 9UV  H3    H   HCR6  0   0.264  469.3006  -16.6141  118.7004
 9UV  H4    H   HCR6  0   0.274  469.9973  -17.2240  120.9943
 9UV  H5    H   HCR6  0   0.305  466.9417  -16.5176  122.9914
 9UV  H6    H   HCR6  0   0.282  466.5524  -17.0537  127.2176
 9UV  H7    H   HCR6  0   0.283  469.0455  -19.7145  124.9301
 9UV  H8    H   H     0   0.298  468.9448  -20.0468  127.2081
 9UV  H9    H   HCH2  0   0.253  464.2343  -18.8163  121.1331
 9UV  H10   H   HCH2  0   0.249  464.8925  -20.4066  120.7149
 9UV  H11   H   HCH2  0   0.285  464.0119  -19.4073  123.4735
 9UV  H12   H   HCH2  0   0.292  463.1492  -20.5494  122.4618
 9UV  H13   H   HNR6  0   0.423  465.4970  -24.4243  123.1117
 9UV  H14   H   HCR6  0   0.290  466.9395  -21.7243  125.9946
 9UV  H15   H   HCR6  0   0.317  465.6334  -19.9999  124.8307
 9UV  H16   H   HCH2  0   0.228  464.9825  -17.1276  117.6228
 9UV  H17   H   HCH2  0   0.229  465.7074  -18.6741  117.1571
 9UV  H18   H   HCH2  0   0.208  466.6536  -17.5668  115.0927
 9UV  H19   H   HCH2  0   0.245  465.9386  -16.0430  115.6186
 9UV  H21   H   HCH2  0   0.199  465.1402  -16.8125  113.0513
 9UV  H22   H   HCH2  0   0.243  464.3856  -15.5692  114.0561
 9UV  H23   H   HCH2  0   0.244  464.4465  -19.4464  115.5707
 9UV  H24   H   HCH2  0   0.200  465.1931  -19.1806  113.9934
 9UV  H25   H   HCH2  0   0.235  462.8808  -16.3712  112.2421
 9UV  H26   H   HCH2  0   0.199  462.1993  -16.6041  113.8596
 9UV  H27   H   HCH2  0   0.199  462.2455  -18.8849  114.7556
 9UV  H28   H   HCH2  0   0.235  462.9585  -20.1314  113.7194
 9UV  CL0J  CL  CL    0  -0.111  465.6172  -15.3419  125.1813
 9UV  O07   O   O2    0  -0.474  467.0599  -17.1835  117.6282

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
 9UV  O1Q  C1J   single    1.410  0.020  1.410
 9UV  O1Q  C1N   single    1.409  0.020  1.409
 9UV  C1J  C1H   single    1.517  0.020  1.517
 9UV  C1N  C1I   single    1.517  0.020  1.517
 9UV  C1H  N1E   single    1.453  0.020  1.453
 9UV  C1I  N1E   single    1.454  0.020  1.454
 9UV  N1E  C1B   single    1.448  0.020  1.448
 9UV  C1B  C1A   single    1.519  0.020  1.519
 9UV  C1A  O07   single    1.418  0.020  1.418
 9UV  O07  C01   single    1.345  0.020  1.345
 9UV  C01  C00   aromatic  1.395  0.020  1.395
 9UV  C01  C02   aromatic  1.392  0.020  1.392
 9UV  C00  C05   aromatic  1.392  0.020  1.392
 9UV  C02  C03   aromatic  1.384  0.020  1.384
 9UV  C0O  O0B   single    1.415  0.020  1.415
 9UV  C0O  C0P   single    1.512  0.020  1.512
 9UV  O10  C0V   double    1.213  0.020  1.213
 9UV  C03  C04   aromatic  1.382  0.020  1.382
 9UV  C05  O0B   single    1.342  0.020  1.342
 9UV  C05  C04   aromatic  1.397  0.020  1.397
 9UV  C0P  N0S   single    1.456  0.020  1.456
 9UV  C04  O0A   single    1.373  0.020  1.373
 9UV  C0V  N0S   single    1.379  0.020  1.379
 9UV  C0V  N0W   single    1.370  0.020  1.370
 9UV  N0S  C0Z   single    1.363  0.020  1.363
 9UV  N0W  C0X   single    1.389  0.020  1.389
 9UV  O0A  C0C   single    1.353  0.020  1.353
 9UV  C0Z  C0Y   double    1.344  0.020  1.344
 9UV  C0C  C0D   aromatic  1.387  0.020  1.387
 9UV  C0C  C0H   aromatic  1.390  0.020  1.390
 9UV  C0D  C0E   aromatic  1.389  0.020  1.389
 9UV  C0X  C0Y   single    1.441  0.020  1.441
 9UV  C0X  O12   double    1.216  0.020  1.216
 9UV  C0H  C0G   aromatic  1.391  0.020  1.391
 9UV  C0E  CL0J  single    1.731  0.020  1.731
 9UV  C0E  C0F   aromatic  1.380  0.020  1.380
 9UV  C0G  C0F   aromatic  1.398  0.020  1.398
 9UV  C0G  C0M   single    1.459  0.020  1.459
 9UV  C0M  C15   double    1.340  0.020  1.340
 9UV  C15  C17   single    1.419  0.020  1.419
 9UV  C17  N19   triple    1.153  0.020  1.153
 9UV  C15  H1    single    0.930  0.020  1.080
 9UV  C00  H2    single    0.930  0.020  1.080
 9UV  C02  H3    single    0.930  0.020  1.080
 9UV  C03  H4    single    0.930  0.020  1.080
 9UV  C0D  H5    single    0.930  0.020  1.080
 9UV  C0F  H6    single    0.930  0.020  1.080
 9UV  C0H  H7    single    0.930  0.020  1.080
 9UV  C0M  H8    single    0.930  0.020  1.080
 9UV  C0O  H9    single    0.970  0.020  1.090
 9UV  C0O  H10   single    0.970  0.020  1.090
 9UV  C0P  H11   single    0.970  0.020  1.090
 9UV  C0P  H12   single    0.970  0.020  1.090
 9UV  N0W  H13   single    0.860  0.020  1.020
 9UV  C0Y  H14   single    0.930  0.020  1.080
 9UV  C0Z  H15   single    0.930  0.020  1.080
 9UV  C1A  H16   single    0.970  0.020  1.090
 9UV  C1A  H17   single    0.970  0.020  1.090
 9UV  C1B  H18   single    0.970  0.020  1.090
 9UV  C1B  H19   single    0.970  0.020  1.090
 9UV  C1H  H21   single    0.970  0.020  1.090
 9UV  C1H  H22   single    0.970  0.020  1.090
 9UV  C1I  H23   single    0.970  0.020  1.090
 9UV  C1I  H24   single    0.970  0.020  1.090
 9UV  C1J  H25   single    0.970  0.020  1.090
 9UV  C1J  H26   single    0.970  0.020  1.090
 9UV  C1N  H27   single    0.970  0.020  1.090
 9UV  C1N  H28   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
 9UV  N19   C17  C15  180.00  3.000
 9UV  H1    C15  C0M  123.48  3.000
 9UV  H1    C15  C17  115.93  3.000
 9UV  C0M   C15  C17  120.59  3.000
 9UV  H2    C00  C05  119.71  3.000
 9UV  H2    C00  C01  120.29  3.000
 9UV  C05   C00  C01  120.00  3.000
 9UV  O07   C01  C02  116.53  3.000
 9UV  C02   C01  C00  120.10  3.000
 9UV  O07   C01  C00  123.37  3.000
 9UV  H3    C02  C03  120.44  3.000
 9UV  H3    C02  C01  120.04  3.000
 9UV  C03   C02  C01  119.52  3.000
 9UV  H4    C03  C04  119.18  3.000
 9UV  H4    C03  C02  119.98  3.000
 9UV  C04   C03  C02  120.83  3.000
 9UV  O0A   C04  C05  120.34  3.000
 9UV  O0A   C04  C03  119.53  3.000
 9UV  C05   C04  C03  119.96  3.000
 9UV  O0B   C05  C04  116.15  3.000
 9UV  C04   C05  C00  119.58  3.000
 9UV  O0B   C05  C00  124.27  3.000
 9UV  C0C   O0A  C04  120.61  3.000
 9UV  C0O   O0B  C05  119.47  3.000
 9UV  C0H   C0C  C0D  120.38  3.000
 9UV  C0H   C0C  O0A  115.82  3.000
 9UV  C0D   C0C  O0A  123.79  3.000
 9UV  H5    C0D  C0E  120.16  3.000
 9UV  H5    C0D  C0C  121.61  3.000
 9UV  C0E   C0D  C0C  118.24  3.000
 9UV  CL0J  C0E  C0F  119.07  3.000
 9UV  C0F   C0E  C0D  122.60  3.000
 9UV  CL0J  C0E  C0D  118.33  3.000
 9UV  H6    C0F  C0G  121.53  3.000
 9UV  H6    C0F  C0E  119.92  3.000
 9UV  C0G   C0F  C0E  118.55  3.000
 9UV  C0M   C0G  C0H  117.43  3.000
 9UV  C0M   C0G  C0F  122.82  3.000
 9UV  C0H   C0G  C0F  119.74  3.000
 9UV  H7    C0H  C0G  120.15  3.000
 9UV  H7    C0H  C0C  119.37  3.000
 9UV  C0G   C0H  C0C  120.48  3.000
 9UV  H8    C0M  C0G  115.32  3.000
 9UV  H8    C0M  C15  118.35  3.000
 9UV  C0G   C0M  C15  126.33  3.000
 9UV  H10   C0O  H9   108.09  3.000
 9UV  H10   C0O  C0P  111.54  3.000
 9UV  H9    C0O  C0P  107.79  3.000
 9UV  H10   C0O  O0B  110.46  3.000
 9UV  H9    C0O  O0B  111.44  3.000
 9UV  C0P   C0O  O0B  107.51  3.000
 9UV  H12   C0P  H11  107.18  3.000
 9UV  H12   C0P  N0S  109.73  3.000
 9UV  H11   C0P  N0S  107.43  3.000
 9UV  H12   C0P  C0O  108.96  3.000
 9UV  H11   C0P  C0O  110.03  3.000
 9UV  N0S   C0P  C0O  113.33  3.000
 9UV  C0Z   N0S  C0V  121.07  3.000
 9UV  C0Z   N0S  C0P  120.30  3.000
 9UV  C0V   N0S  C0P  118.62  3.000
 9UV  O10   C0V  N0W  122.61  3.000
 9UV  N0W   C0V  N0S  114.73  3.000
 9UV  O10   C0V  N0S  122.66  3.000
 9UV  H13   N0W  C0X  116.83  3.000
 9UV  H13   N0W  C0V  115.20  3.000
 9UV  C0X   N0W  C0V  127.97  3.000
 9UV  O12   C0X  C0Y  126.13  3.000
 9UV  O12   C0X  N0W  120.53  3.000
 9UV  C0Y   C0X  N0W  113.33  3.000
 9UV  H14   C0Y  C0Z  120.73  3.000
 9UV  H14   C0Y  C0X  119.68  3.000
 9UV  C0Z   C0Y  C0X  119.58  3.000
 9UV  H15   C0Z  C0Y  121.28  3.000
 9UV  H15   C0Z  N0S  115.41  3.000
 9UV  C0Y   C0Z  N0S  123.30  3.000
 9UV  H17   C1A  H16  107.85  3.000
 9UV  H17   C1A  C1B  111.47  3.000
 9UV  H16   C1A  C1B  109.65  3.000
 9UV  H17   C1A  O07  110.04  3.000
 9UV  H16   C1A  O07  110.93  3.000
 9UV  C1B   C1A  O07  106.93  3.000
 9UV  H19   C1B  H18  106.89  3.000
 9UV  H19   C1B  N1E  108.10  3.000
 9UV  H18   C1B  N1E  112.09  3.000
 9UV  H19   C1B  C1A  108.19  3.000
 9UV  H18   C1B  C1A  109.79  3.000
 9UV  N1E   C1B  C1A  111.58  3.000
 9UV  C1I   N1E  C1H  109.51  3.000
 9UV  C1I   N1E  C1B  112.89  3.000
 9UV  C1H   N1E  C1B  111.41  3.000
 9UV  H22   C1H  H21  107.20  3.000
 9UV  H22   C1H  C1J  108.79  3.000
 9UV  H21   C1H  C1J  109.43  3.000
 9UV  H22   C1H  N1E  109.33  3.000
 9UV  H21   C1H  N1E  111.73  3.000
 9UV  C1J   C1H  N1E  110.27  3.000
 9UV  H24   C1I  H23  107.03  3.000
 9UV  H24   C1I  C1N  109.75  3.000
 9UV  H23   C1I  C1N  107.93  3.000
 9UV  H24   C1I  N1E  111.41  3.000
 9UV  H23   C1I  N1E  110.46  3.000
 9UV  C1N   C1I  N1E  110.16  3.000
 9UV  H26   C1J  H25  107.86  3.000
 9UV  H26   C1J  O1Q  110.49  3.000
 9UV  H25   C1J  O1Q  107.52  3.000
 9UV  H26   C1J  C1H  109.28  3.000
 9UV  H25   C1J  C1H  109.99  3.000
 9UV  O1Q   C1J  C1H  111.63  3.000
 9UV  H28   C1N  H27  107.87  3.000
 9UV  H28   C1N  O1Q  107.48  3.000
 9UV  H27   C1N  O1Q  110.52  3.000
 9UV  H28   C1N  C1I  109.88  3.000
 9UV  H27   C1N  C1I  109.12  3.000
 9UV  O1Q   C1N  C1I  111.88  3.000
 9UV  C1N   O1Q  C1J  110.69  3.000
 9UV  C1A   O07  C01  119.28  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
 9UV  CONST_01  C03   C02  C01  C00     0.00   0.0  0
 9UV  CONST_02  C03   C04  C05  C00     0.00   0.0  0
 9UV  CONST_03  C04   C05  C00  C01     0.00   0.0  0
 9UV  CONST_04  C04   C03  C02  C01     0.00   0.0  0
 9UV  CONST_05  C05   C00  C01  C02     0.00   0.0  0
 9UV  CONST_06  C05   C04  C03  C02     0.00   0.0  0
 9UV  CONST_07  C0F   C0E  C0D  C0C     0.00   0.0  0
 9UV  CONST_08  C0F   C0G  C0H  C0C     0.00   0.0  0
 9UV  CONST_09  C0G   C0H  C0C  C0D     0.00   0.0  0
 9UV  CONST_10  C0G   C0F  C0E  C0D     0.00   0.0  0
 9UV  CONST_11  C0H   C0C  C0D  C0E     0.00   0.0  0
 9UV  CONST_12  C0H   C0G  C0F  C0E     0.00   0.0  0
 9UV  CONST_13  C0X   N0W  C0V  N0S     0.00   0.0  0
 9UV  CONST_14  C0Y   C0X  N0W  C0V     0.00   0.0  0
 9UV  CONST_15  C0Z   N0S  C0V  N0W     0.00   0.0  0
 9UV  CONST_16  O0A   C04  C05  C00   180.00   0.0  0
 9UV  CONST_17  O0B   C05  C00  C01   180.00   0.0  0
 9UV  CONST_18  O0A   C04  C03  C02   180.00   0.0  0
 9UV  CONST_19  O07   C01  C02  C03   180.00   0.0  0
 9UV  CONST_20  O0B   C05  C04  C03   180.00   0.0  0
 9UV  CONST_21  O07   C01  C00  C05   180.00   0.0  0
 9UV  CONST_22  C0E   C0D  C0C  O0A   180.00   0.0  0
 9UV  CONST_23  C0G   C0H  C0C  O0A   180.00   0.0  0
 9UV  CONST_24  CL0J  C0E  C0D  C0C   180.00   0.0  0
 9UV  CONST_25  C0M   C0G  C0H  C0C   180.00   0.0  0
 9UV  CONST_26  C0M   C0G  C0F  C0E   180.00   0.0  0
 9UV  CONST_27  CL0J  C0E  C0F  C0G   180.00   0.0  0
 9UV  CONST_28  N0W   C0V  N0S  C0P   180.00   0.0  0
 9UV  CONST_29  O12   C0X  N0W  C0V   180.00   0.0  0
 9UV  CONST_30  O10   C0V  N0W  C0X   180.00   0.0  0
 9UV  CONST_31  O10   C0V  N0S  C0Z   180.00   0.0  0
 9UV  CONST_32  H3    C02  C01  C00   180.00   0.0  0
 9UV  CONST_33  H4    C03  C02  C01   180.00   0.0  0
 9UV  CONST_34  H2    C00  C01  C02   180.00   0.0  0
 9UV  CONST_35  H3    C02  C03  C04   180.00   0.0  0
 9UV  CONST_36  H2    C00  C05  C04   180.00   0.0  0
 9UV  CONST_37  H4    C03  C04  C05   180.00   0.0  0
 9UV  CONST_38  H7    C0H  C0C  C0D   180.00   0.0  0
 9UV  CONST_39  H6    C0F  C0E  C0D   180.00   0.0  0
 9UV  CONST_40  H5    C0D  C0E  C0F   180.00   0.0  0
 9UV  CONST_41  H7    C0H  C0G  C0F   180.00   0.0  0
 9UV  CONST_42  H5    C0D  C0C  C0H   180.00   0.0  0
 9UV  CONST_43  H6    C0F  C0G  C0H   180.00   0.0  0
 9UV  CONST_44  H13   N0W  C0V  N0S   180.00   0.0  0
 9UV  CONST_45  H13   N0W  C0X  C0Y   180.00   0.0  0
 9UV  CONST_46  O10   C0V  N0S  C0P     0.00   0.0  0
 9UV  CONST_47  H13   N0W  C0V  O10     0.00   0.0  0
 9UV  CONST_48  H13   N0W  C0X  O12     0.00   0.0  0
 9UV  Var_01    O1Q   C1J  C1H  N1E   -57.40  30.0  1
 9UV  Var_02    O1Q   C1N  C1I  N1E    57.06  30.0  1
 9UV  Var_03    C1N   O1Q  C1J  C1H    57.17  30.0  1
 9UV  Var_04    C1N   C1I  N1E  C1H   -56.15  30.0  1
 9UV  Var_05    C1J   O1Q  C1N  C1I   -57.11  30.0  1
 9UV  Var_06    C1J   C1H  N1E  C1I    56.42  30.0  1
 9UV  Var_07    C0C   O0A  C04  C03   116.85  30.0  2
 9UV  Var_08    C0D   C0C  O0A  C04   -13.81  30.0  2
 9UV  Var_09    C0H   C0C  O0A  C04   167.04  30.0  2
 9UV  Var_10    C0C   O0A  C04  C05   -67.75  30.0  2
 9UV  Var_11    C1J   C1H  N1E  C1B  -177.98  30.0  1
 9UV  Var_12    C1N   C1I  N1E  C1B   179.09  30.0  1
 9UV  Var_13    H14   C0Y  C0Z  N0S  -179.19  30.0  1
 9UV  Var_14    H15   C0Z  N0S  C0V   179.75  30.0  1
 9UV  Var_15    H14   C0Y  C0X  N0W   179.95  30.0  1
 9UV  Var_16    H15   C0Z  C0Y  C0X   179.27  30.0  1
 9UV  Var_17    H25   C1J  C1H  N1E  -176.65  30.0  1
 9UV  Var_18    H26   C1J  C1H  N1E    65.13  30.0  1
 9UV  Var_19    H27   C1N  C1I  N1E   -65.55  30.0  1
 9UV  Var_20    H28   C1N  C1I  N1E   176.37  30.0  1
 9UV  Var_21    H23   C1I  N1E  C1H  -175.30  30.0  1
 9UV  Var_22    H24   C1I  N1E  C1H    65.89  30.0  1
 9UV  Var_23    H21   C1H  N1E  C1I   -65.52  30.0  1
 9UV  Var_24    H22   C1H  N1E  C1I   175.99  30.0  1
 9UV  Var_25    H27   C1N  O1Q  C1J    64.70  30.0  1
 9UV  Var_26    H28   C1N  O1Q  C1J  -177.82  30.0  1
 9UV  Var_27    H25   C1J  O1Q  C1N   177.88  30.0  1
 9UV  Var_28    H26   C1J  O1Q  C1N   -64.65  30.0  1
 9UV  Var_29    H21   C1H  C1J  O1Q    65.89  30.0  1
 9UV  Var_30    H22   C1H  C1J  O1Q  -177.29  30.0  1
 9UV  Var_31    H23   C1I  C1N  O1Q   177.74  30.0  1
 9UV  Var_32    H24   C1I  C1N  O1Q   -65.95  30.0  1
 9UV  Var_33    C0H   C0G  C0M  C15  -174.23  30.0  3
 9UV  Var_34    C0F   C0G  C0M  C15     4.58  30.0  3
 9UV  Var_35    C1A   O07  C01  C00    -2.87  30.0  2
 9UV  Var_36    C0O   O0B  C05  C00     1.41  30.0  2
 9UV  Var_37    C1A   O07  C01  C02   177.08  30.0  2
 9UV  Var_38    C0O   O0B  C05  C04  -179.18  30.0  2
 9UV  Var_39    C0V   N0S  C0P  C0O   -78.57  30.0  3
 9UV  Var_40    C0Z   N0S  C0P  C0O    99.80  30.0  3
 9UV  Var_41    C1H   N1E  C1B  C1A   161.27  30.0  2
 9UV  Var_42    C1I   N1E  C1B  C1A   -75.02  30.0  2
 9UV  Var_43    H8    C0M  C0G  C0F  -176.21  30.0  2
 9UV  Var_44    H8    C0M  C0G  C0H     4.98  30.0  2
 9UV  Var_45    H15   C0Z  N0S  C0P     1.42  30.0  1
 9UV  Var_46    H11   C0P  N0S  C0V   159.67  30.0  2
 9UV  Var_47    H12   C0P  N0S  C0V    43.47  30.0  2
 9UV  Var_48    H11   C0P  N0S  C0Z   -21.96  30.0  2
 9UV  Var_49    H12   C0P  N0S  C0Z  -138.16  30.0  2
 9UV  Var_50    H14   C0Y  C0X  O12     0.10  30.0  1
 9UV  Var_51    H21   C1H  N1E  C1B    60.09  30.0  1
 9UV  Var_52    H22   C1H  N1E  C1B   -58.41  30.0  1
 9UV  Var_53    H23   C1I  N1E  C1B    59.95  30.0  1
 9UV  Var_54    H24   C1I  N1E  C1B   -58.87  30.0  1
 9UV  Var_55    H18   C1B  N1E  C1H   -75.13  30.0  3
 9UV  Var_56    H19   C1B  N1E  C1H    42.42  30.0  3
 9UV  Var_57    H18   C1B  N1E  C1I    48.58  30.0  3
 9UV  Var_58    H19   C1B  N1E  C1I   166.13  30.0  3
 9UV  Var_59    C0G   C0M  C15  C17   179.17   0.0  2
 9UV  Var_60    C1B   C1A  O07  C01  -176.44  30.0  1
 9UV  Var_61    C0P   C0O  O0B  C05  -172.52  30.0  2
 9UV  Var_62    N0S   C0P  C0O  O0B   -56.31  30.0  3
 9UV  Var_63    N1E   C1B  C1A  O07  -176.96  30.0  2
 9UV  Var_64    H1    C15  C0M  C0G    -0.30   0.0  2
 9UV  Var_65    H16   C1A  O07  C01    64.04  30.0  1
 9UV  Var_66    H17   C1A  O07  C01   -55.23  30.0  1
 9UV  Var_67    H9    C0O  O0B  C05   -54.60  30.0  2
 9UV  Var_68    H10   C0O  O0B  C05    65.57  30.0  2
 9UV  Var_69    H9    C0O  C0P  N0S  -176.56  30.0  2
 9UV  Var_70    H10   C0O  C0P  N0S    64.93  30.0  2
 9UV  Var_71    H16   C1A  C1B  N1E   -56.62  30.0  3
 9UV  Var_72    H17   C1A  C1B  N1E    62.73  30.0  3
 9UV  Var_73    N19   C17  C15  C0M  -175.70  30.0  3
 9UV  Var_74    H8    C0M  C15  C17    -0.02   0.0  2
 9UV  Var_75    H11   C0P  C0O  O0B    63.99  30.0  3
 9UV  Var_76    H12   C0P  C0O  O0B  -178.78  30.0  3
 9UV  Var_77    H1    C15  C17  N19     3.81  30.0  1
 9UV  Var_78    H18   C1B  C1A  O07    58.14  30.0  2
 9UV  Var_79    H19   C1B  C1A  O07   -58.17  30.0  2
 9UV  Var_80    H8    C0M  C15  H1   -179.49   0.0  2

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
 9UV  plan-1  C00   0.020
 9UV  plan-1  C01   0.020
 9UV  plan-1  C02   0.020
 9UV  plan-1  C03   0.020
 9UV  plan-1  C04   0.020
 9UV  plan-1  C05   0.020
 9UV  plan-1  O0A   0.020
 9UV  plan-1  O0B   0.020
 9UV  plan-1  H2    0.020
 9UV  plan-1  H3    0.020
 9UV  plan-1  H4    0.020
 9UV  plan-1  O07   0.020
 9UV  plan-2  C17   0.020
 9UV  plan-2  C15   0.020
 9UV  plan-2  C0G   0.020
 9UV  plan-2  C0M   0.020
 9UV  plan-2  H1    0.020
 9UV  plan-2  H8    0.020
 9UV  plan-3  O0A   0.020
 9UV  plan-3  C0C   0.020
 9UV  plan-3  C0D   0.020
 9UV  plan-3  C0E   0.020
 9UV  plan-3  C0F   0.020
 9UV  plan-3  C0G   0.020
 9UV  plan-3  C0H   0.020
 9UV  plan-3  C0M   0.020
 9UV  plan-3  H5    0.020
 9UV  plan-3  H6    0.020
 9UV  plan-3  H7    0.020
 9UV  plan-3  CL0J  0.020
 9UV  plan-4  C0P   0.020
 9UV  plan-4  N0S   0.020
 9UV  plan-4  C0V   0.020
 9UV  plan-4  N0W   0.020
 9UV  plan-4  C0X   0.020
 9UV  plan-4  C0Y   0.020
 9UV  plan-4  C0Z   0.020
 9UV  plan-4  O10   0.020
 9UV  plan-4  O12   0.020
 9UV  plan-4  H13   0.020

