# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 05:36:23 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: 12-nonylpentacosane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(CCCCCCCCC)CCCCCCCCCCC
#
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
 UPL  UPL  '12-nonylpentacosane      '  ligand  104  34  .  2020-10-20  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UPL
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
 UPL  C1    C  CH3   0  -0.662    3.1058   -6.2151  -3.7122
 UPL  C2    C  CH2   0  -0.419    1.7412   -5.7024  -3.2734
 UPL  C3    C  CH2   0  -0.409    0.9280   -6.7470  -2.5188
 UPL  C4    C  CH2   0  -0.416   -0.4416   -6.2430  -2.0832
 UPL  C5    C  CH2   0  -0.422   -1.2684   -7.2948  -1.3545
 UPL  C6    C  CH2   0  -0.419   -2.6258   -6.7857  -0.8889
 UPL  C7    C  CH2   0  -0.421   -3.4583   -7.8594  -0.1994
 UPL  C8    C  CH2   0  -0.415   -4.8414   -7.3826   0.2220
 UPL  C9    C  CH2   0  -0.425   -5.6635   -8.4735   0.8966
 UPL  C10   C  CH2   0  -0.430   -7.0697   -8.0178   1.2715
 UPL  C11   C  CH2   0  -0.424   -7.8965   -9.0808   1.9948
 UPL  C12   C  CH1   0  -0.232   -8.1483  -10.3645   1.1948
 UPL  C13   C  CH2   0  -0.406   -8.7264  -11.4771   2.0748
 UPL  C14   C  CH2   0  -0.418   -7.7891  -11.9767   3.1692
 UPL  C15   C  CH2   0  -0.409   -8.3650  -13.1334   3.9778
 UPL  C16   C  CH2   0  -0.411   -7.4664  -13.5479   5.1368
 UPL  C17   C  CH2   0  -0.411   -8.0730  -14.6259   6.0263
 UPL  C18   C  CH2   0  -0.412   -7.2017  -14.9719   7.2279
 UPL  C19   C  CH2   0  -0.412   -7.8627  -15.9530   8.1884
 UPL  C20   C  CH2   0  -0.412   -7.0097  -16.2699   9.4106
 UPL  C21   C  CH2   0  -0.411   -7.7100  -17.1830  10.4097
 UPL  C22   C  CH2   0  -0.412   -6.8703  -17.4856  11.6443
 UPL  C23   C  CH2   0  -0.406   -7.5938  -18.3585  12.6621
 UPL  C24   C  CH2   0  -0.419   -6.7667  -18.6488  13.9087
 UPL  C25   C  CH3   0  -0.663   -7.5093  -19.5121  14.9192
 UPL  C26   C  CH2   0  -0.441   -9.0597  -10.0928  -0.0092
 UPL  C27   C  CH2   0  -0.428   -8.9832  -11.1279  -1.1320
 UPL  C28   C  CH2   0  -0.431   -7.6009  -11.2860  -1.7670
 UPL  C29   C  CH2   0  -0.425   -7.0371  -10.0165  -2.3957
 UPL  C30   C  CH2   0  -0.412   -5.6390  -10.2109  -2.9722
 UPL  C31   C  CH2   0  -0.423   -5.0449   -8.9379  -3.5614
 UPL  C32   C  CH2   0  -0.410   -3.6392   -9.1305  -4.1164
 UPL  C33   C  CH2   0  -0.434   -3.0291   -7.8523  -4.6787
 UPL  C34   C  CH3   0  -0.667   -1.6148   -8.0559  -5.2034
 UPL  H11   H  HCH3  0   0.215    3.6948   -6.5527  -2.8570
 UPL  H12   H  HCH3  0   0.225    3.6806   -5.4422  -4.2236
 UPL  H13   H  HCH3  0   0.216    3.0069   -7.0602  -4.3958
 UPL  H21   H  HCH2  0   0.210    1.8655   -4.8166  -2.6428
 UPL  H22   H  HCH2  0   0.209    1.1758   -5.3717  -4.1508
 UPL  H31   H  HCH2  0   0.208    0.8040   -7.6328  -3.1521
 UPL  H32   H  HCH2  0   0.206    1.4905   -7.0807  -1.6395
 UPL  H41   H  HCH2  0   0.209   -0.9950   -5.8966  -2.9636
 UPL  H42   H  HCH2  0   0.209   -0.3191   -5.3659  -1.4381
 UPL  H51   H  HCH2  0   0.211   -1.4183   -8.1548  -2.0173
 UPL  H52   H  HCH2  0   0.210   -0.7056   -7.6706  -0.4927
 UPL  H61   H  HCH2  0   0.208   -3.1813   -6.3961  -1.7502
 UPL  H62   H  HCH2  0   0.211   -2.4884   -5.9375  -0.2094
 UPL  H71   H  HCH2  0   0.211   -2.9168   -8.2328   0.6769
 UPL  H72   H  HCH2  0   0.210   -3.5677   -8.7155  -0.8752
 UPL  H81   H  HCH2  0   0.210   -4.7479   -6.5230   0.8946
 UPL  H82   H  HCH2  0   0.206   -5.3822   -7.0213  -0.6611
 UPL  H91   H  HCH2  0   0.212   -5.7160   -9.3346   0.2216
 UPL  H92   H  HCH2  0   0.211   -5.1417   -8.8246   1.7942
 UPL  H101  H  HCH2  0   0.209   -7.5877   -7.6756   0.3695
 UPL  H102  H  HCH2  0   0.219   -6.9954   -7.1381   1.9187
 UPL  H111  H  HCH2  0   0.220   -7.3800   -9.3290   2.9263
 UPL  H112  H  HCH2  0   0.211   -8.8611   -8.6522   2.2907
 UPL  H121  H  HCH1  0   0.212   -7.1791  -10.7180   0.8254
 UPL  H131  H  HCH2  0   0.202   -9.6606  -11.1242   2.5295
 UPL  H132  H  HCH2  0   0.216   -9.0047  -12.3278   1.4432
 UPL  H141  H  HCH2  0   0.209   -7.5525  -11.1610   3.8586
 UPL  H142  H  HCH2  0   0.205   -6.8358  -12.2812   2.7221
 UPL  H151  H  HCH2  0   0.207   -8.5425  -13.9924   3.3216
 UPL  H152  H  HCH2  0   0.204   -9.3460  -12.8432   4.3712
 UPL  H161  H  HCH2  0   0.207   -6.5009  -13.8911   4.7487
 UPL  H162  H  HCH2  0   0.204   -7.2481  -12.6655   5.7494
 UPL  H171  H  HCH2  0   0.204   -9.0526  -14.2858   6.3810
 UPL  H172  H  HCH2  0   0.207   -8.2618  -15.5304   5.4377
 UPL  H181  H  HCH2  0   0.205   -6.9575  -14.0512   7.7702
 UPL  H182  H  HCH2  0   0.207   -6.2455  -15.3824   6.8851
 UPL  H191  H  HCH2  0   0.207   -8.1023  -16.8821   7.6594
 UPL  H192  H  HCH2  0   0.205   -8.8219  -15.5369   8.5168
 UPL  H201  H  HCH2  0   0.207   -6.0683  -16.7317   9.0932
 UPL  H202  H  HCH2  0   0.205   -6.7335  -15.3344   9.9104
 UPL  H211  H  HCH2  0   0.206   -7.9845  -18.1223   9.9164
 UPL  H212  H  HCH2  0   0.206   -8.6530  -16.7179  10.7180
 UPL  H221  H  HCH2  0   0.205   -6.5741  -16.5439  12.1204
 UPL  H222  H  HCH2  0   0.207   -5.9387  -17.9769  11.3424
 UPL  H231  H  HCH2  0   0.206   -7.8833  -19.3045  12.1905
 UPL  H232  H  HCH2  0   0.205   -8.5299  -17.8696  12.9550
 UPL  H241  H  HCH2  0   0.210   -6.4749  -17.7032  14.3764
 UPL  H242  H  HCH2  0   0.210   -5.8340  -19.1427  13.6183
 UPL  H251  H  HCH3  0   0.216   -7.7737  -20.4801  14.4894
 UPL  H252  H  HCH3  0   0.216   -8.4360  -19.0313  15.2379
 UPL  H253  H  HCH3  0   0.226   -6.9093  -19.6982  15.8106
 UPL  H261  H  HCH2  0   0.216  -10.0937  -10.0268   0.3477
 UPL  H262  H  HCH2  0   0.224   -8.8358   -9.1078  -0.4246
 UPL  H271  H  HCH2  0   0.215   -9.7025  -10.8518  -1.9099
 UPL  H272  H  HCH2  0   0.218   -9.3104  -12.1036  -0.7605
 UPL  H281  H  HCH2  0   0.207   -6.8921  -11.6586  -1.0195
 UPL  H282  H  HCH2  0   0.220   -7.6567  -12.0673  -2.5319
 UPL  H291  H  HCH2  0   0.211   -7.7126   -9.6643  -3.1838
 UPL  H292  H  HCH2  0   0.216   -6.9981   -9.2136  -1.6528
 UPL  H301  H  HCH2  0   0.209   -5.6641  -10.9933  -3.7389
 UPL  H302  H  HCH2  0   0.204   -4.9747  -10.5831  -2.1825
 UPL  H311  H  HCH2  0   0.214   -5.0199   -8.1624  -2.7870
 UPL  H312  H  HCH2  0   0.211   -5.7004   -8.5571  -4.3527
 UPL  H321  H  HCH2  0   0.209   -3.6553   -9.8998  -4.8968
 UPL  H322  H  HCH2  0   0.205   -2.9880   -9.5192  -3.3239
 UPL  H331  H  HCH2  0   0.219   -3.0191   -7.0859  -3.8969
 UPL  H332  H  HCH2  0   0.214   -3.6683   -7.4630  -5.4773
 UPL  H341  H  HCH3  0   0.220   -1.5973   -8.7591  -6.0383
 UPL  H342  H  HCH3  0   0.218   -0.9641   -8.4558  -4.4227
 UPL  H343  H  HCH3  0   0.224   -1.1718   -7.1201  -5.5464

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
 UPL  C1   C2    single  1.522  0.020  1.522
 UPL  C1   H11   single  0.970  0.020  1.090
 UPL  C1   H12   single  0.970  0.020  1.090
 UPL  C1   H13   single  0.970  0.020  1.090
 UPL  C2   C3    single  1.524  0.020  1.524
 UPL  C2   H21   single  0.970  0.020  1.090
 UPL  C2   H22   single  0.970  0.020  1.090
 UPL  C3   C4    single  1.523  0.020  1.523
 UPL  C3   H31   single  0.970  0.020  1.090
 UPL  C3   H32   single  0.970  0.020  1.090
 UPL  C4   C5    single  1.523  0.020  1.523
 UPL  C4   H41   single  0.970  0.020  1.090
 UPL  C4   H42   single  0.970  0.020  1.090
 UPL  C5   C6    single  1.523  0.020  1.523
 UPL  C5   H51   single  0.970  0.020  1.090
 UPL  C5   H52   single  0.970  0.020  1.090
 UPL  C6   C7    single  1.524  0.020  1.524
 UPL  C6   H61   single  0.970  0.020  1.090
 UPL  C6   H62   single  0.970  0.020  1.090
 UPL  C7   C8    single  1.522  0.020  1.522
 UPL  C7   H71   single  0.970  0.020  1.090
 UPL  C7   H72   single  0.970  0.020  1.090
 UPL  C8   C9    single  1.523  0.020  1.523
 UPL  C8   H81   single  0.970  0.020  1.090
 UPL  C8   H82   single  0.970  0.020  1.090
 UPL  C9   C10   single  1.525  0.020  1.525
 UPL  C9   H91   single  0.970  0.020  1.090
 UPL  C9   H92   single  0.970  0.020  1.090
 UPL  C10  C11   single  1.529  0.020  1.529
 UPL  C10  H101  single  0.970  0.020  1.090
 UPL  C10  H102  single  0.970  0.020  1.090
 UPL  C11  C12   single  1.533  0.020  1.533
 UPL  C11  H111  single  0.970  0.020  1.090
 UPL  C11  H112  single  0.970  0.020  1.090
 UPL  C12  C13   single  1.532  0.020  1.532
 UPL  C12  C26   single  1.534  0.020  1.534
 UPL  C12  H121  single  0.970  0.020  1.090
 UPL  C13  C14   single  1.525  0.020  1.525
 UPL  C13  H131  single  0.970  0.020  1.090
 UPL  C13  H132  single  0.970  0.020  1.090
 UPL  C14  C15   single  1.524  0.020  1.524
 UPL  C14  H141  single  0.970  0.020  1.090
 UPL  C14  H142  single  0.970  0.020  1.090
 UPL  C15  C16   single  1.524  0.020  1.524
 UPL  C15  H151  single  0.970  0.020  1.090
 UPL  C15  H152  single  0.970  0.020  1.090
 UPL  C16  C17   single  1.524  0.020  1.524
 UPL  C16  H161  single  0.970  0.020  1.090
 UPL  C16  H162  single  0.970  0.020  1.090
 UPL  C17  C18   single  1.524  0.020  1.524
 UPL  C17  H171  single  0.970  0.020  1.090
 UPL  C17  H172  single  0.970  0.020  1.090
 UPL  C18  C19   single  1.524  0.020  1.524
 UPL  C18  H181  single  0.970  0.020  1.090
 UPL  C18  H182  single  0.970  0.020  1.090
 UPL  C19  C20   single  1.524  0.020  1.524
 UPL  C19  H191  single  0.970  0.020  1.090
 UPL  C19  H192  single  0.970  0.020  1.090
 UPL  C20  C21   single  1.524  0.020  1.524
 UPL  C20  H201  single  0.970  0.020  1.090
 UPL  C20  H202  single  0.970  0.020  1.090
 UPL  C21  C22   single  1.523  0.020  1.523
 UPL  C21  H211  single  0.970  0.020  1.090
 UPL  C21  H212  single  0.970  0.020  1.090
 UPL  C22  C23   single  1.524  0.020  1.524
 UPL  C22  H221  single  0.970  0.020  1.090
 UPL  C22  H222  single  0.970  0.020  1.090
 UPL  C23  C24   single  1.524  0.020  1.524
 UPL  C23  H231  single  0.970  0.020  1.090
 UPL  C23  H232  single  0.970  0.020  1.090
 UPL  C24  C25   single  1.523  0.020  1.523
 UPL  C24  H241  single  0.970  0.020  1.090
 UPL  C24  H242  single  0.970  0.020  1.090
 UPL  C25  H251  single  0.970  0.020  1.090
 UPL  C25  H252  single  0.970  0.020  1.090
 UPL  C25  H253  single  0.970  0.020  1.090
 UPL  C26  C27   single  1.529  0.020  1.529
 UPL  C26  H261  single  0.970  0.020  1.090
 UPL  C26  H262  single  0.970  0.020  1.090
 UPL  C27  C28   single  1.529  0.020  1.529
 UPL  C27  H271  single  0.970  0.020  1.090
 UPL  C27  H272  single  0.970  0.020  1.090
 UPL  C28  C29   single  1.525  0.020  1.525
 UPL  C28  H281  single  0.970  0.020  1.090
 UPL  C28  H282  single  0.970  0.020  1.090
 UPL  C29  C30   single  1.525  0.020  1.525
 UPL  C29  H291  single  0.970  0.020  1.090
 UPL  C29  H292  single  0.970  0.020  1.090
 UPL  C30  C31   single  1.523  0.020  1.523
 UPL  C30  H301  single  0.970  0.020  1.090
 UPL  C30  H302  single  0.970  0.020  1.090
 UPL  C31  C32   single  1.523  0.020  1.523
 UPL  C31  H311  single  0.970  0.020  1.090
 UPL  C31  H312  single  0.970  0.020  1.090
 UPL  C32  C33   single  1.524  0.020  1.524
 UPL  C32  H321  single  0.970  0.020  1.090
 UPL  C32  H322  single  0.970  0.020  1.090
 UPL  C33  C34   single  1.522  0.020  1.522
 UPL  C33  H331  single  0.970  0.020  1.090
 UPL  C33  H332  single  0.970  0.020  1.090
 UPL  C34  H341  single  0.970  0.020  1.090
 UPL  C34  H342  single  0.970  0.020  1.090
 UPL  C34  H343  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
 UPL  H13   C1   H12   107.63  3.000
 UPL  H13   C1   H11   107.46  3.000
 UPL  H12   C1   H11   107.58  3.000
 UPL  H13   C1   C2    111.10  3.000
 UPL  H12   C1   C2    111.65  3.000
 UPL  H11   C1   C2    111.21  3.000
 UPL  H22   C2   H21   106.01  3.000
 UPL  H22   C2   C3    109.17  3.000
 UPL  H21   C2   C3    109.28  3.000
 UPL  H22   C2   C1    109.49  3.000
 UPL  H21   C2   C1    109.69  3.000
 UPL  C3    C2   C1    112.97  3.000
 UPL  H32   C3   H31   106.00  3.000
 UPL  H32   C3   C4    109.44  3.000
 UPL  H31   C3   C4    109.33  3.000
 UPL  H32   C3   C2    109.40  3.000
 UPL  H31   C3   C2    109.17  3.000
 UPL  C4    C3   C2    113.25  3.000
 UPL  H42   C4   H41   106.04  3.000
 UPL  H42   C4   C5    109.38  3.000
 UPL  H41   C4   C5    109.17  3.000
 UPL  H42   C4   C3    109.44  3.000
 UPL  H41   C4   C3    109.20  3.000
 UPL  C5    C4   C3    113.35  3.000
 UPL  H52   C5   H51   106.06  3.000
 UPL  H52   C5   C6    109.39  3.000
 UPL  H51   C5   C6    108.99  3.000
 UPL  H52   C5   C4    109.53  3.000
 UPL  H51   C5   C4    109.07  3.000
 UPL  C6    C5   C4    113.53  3.000
 UPL  H62   C6   H61   106.00  3.000
 UPL  H62   C6   C7    109.48  3.000
 UPL  H61   C6   C7    109.22  3.000
 UPL  H62   C6   C5    109.68  3.000
 UPL  H61   C6   C5    109.28  3.000
 UPL  C7    C6   C5    112.95  3.000
 UPL  H72   C7   H71   106.04  3.000
 UPL  H72   C7   C8    108.94  3.000
 UPL  H71   C7   C8    109.53  3.000
 UPL  H72   C7   C6    109.02  3.000
 UPL  H71   C7   C6    109.40  3.000
 UPL  C8    C7   C6    113.64  3.000
 UPL  H82   C8   H81   106.14  3.000
 UPL  H82   C8   C9    109.04  3.000
 UPL  H81   C8   C9    109.64  3.000
 UPL  H82   C8   C7    109.16  3.000
 UPL  H81   C8   C7    109.77  3.000
 UPL  C9    C8   C7    112.86  3.000
 UPL  H92   C9   H91   106.00  3.000
 UPL  H92   C9   C10   109.47  3.000
 UPL  H91   C9   C10   110.01  3.000
 UPL  H92   C9   C8    109.58  3.000
 UPL  H91   C9   C8    108.42  3.000
 UPL  C10   C9   C8    113.11  3.000
 UPL  H102  C10  H101  105.55  3.000
 UPL  H102  C10  C11   108.41  3.000
 UPL  H101  C10  C11   110.56  3.000
 UPL  H102  C10  C9    108.84  3.000
 UPL  H101  C10  C9    109.09  3.000
 UPL  C11   C10  C9    114.03  3.000
 UPL  H112  C11  H111  105.93  3.000
 UPL  H112  C11  C12   108.89  3.000
 UPL  H111  C11  C12   109.39  3.000
 UPL  H112  C11  C10   109.37  3.000
 UPL  H111  C11  C10   107.78  3.000
 UPL  C12   C11  C10   115.09  3.000
 UPL  H121  C12  C26   108.54  3.000
 UPL  H121  C12  C13   107.04  3.000
 UPL  C26   C12  C13   110.81  3.000
 UPL  H121  C12  C11   107.51  3.000
 UPL  C26   C12  C11   111.02  3.000
 UPL  C13   C12  C11   111.74  3.000
 UPL  H132  C13  H131  105.80  3.000
 UPL  H132  C13  C14   108.39  3.000
 UPL  H131  C13  C14   109.34  3.000
 UPL  H132  C13  C12   109.19  3.000
 UPL  H131  C13  C12   109.01  3.000
 UPL  C14   C13  C12   114.72  3.000
 UPL  H142  C14  H141  106.03  3.000
 UPL  H142  C14  C15   109.52  3.000
 UPL  H141  C14  C15   108.26  3.000
 UPL  H142  C14  C13   109.43  3.000
 UPL  H141  C14  C13   109.94  3.000
 UPL  C15   C14  C13   113.40  3.000
 UPL  H152  C15  H151  106.11  3.000
 UPL  H152  C15  C16   109.08  3.000
 UPL  H151  C15  C16   109.74  3.000
 UPL  H152  C15  C14   109.12  3.000
 UPL  H151  C15  C14   109.79  3.000
 UPL  C16   C15  C14   112.77  3.000
 UPL  H162  C16  H161  105.93  3.000
 UPL  H162  C16  C17   108.82  3.000
 UPL  H161  C16  C17   109.64  3.000
 UPL  H162  C16  C15   108.87  3.000
 UPL  H161  C16  C15   109.60  3.000
 UPL  C17   C16  C15   113.69  3.000
 UPL  H172  C17  H171  106.03  3.000
 UPL  H172  C17  C18   109.55  3.000
 UPL  H171  C17  C18   109.04  3.000
 UPL  H172  C17  C16   109.82  3.000
 UPL  H171  C17  C16   108.98  3.000
 UPL  C18   C17  C16   113.16  3.000
 UPL  H182  C18  H181  105.96  3.000
 UPL  H182  C18  C19   109.55  3.000
 UPL  H181  C18  C19   109.00  3.000
 UPL  H182  C18  C17   109.71  3.000
 UPL  H181  C18  C17   109.07  3.000
 UPL  C19   C18  C17   113.28  3.000
 UPL  H192  C19  H191  105.97  3.000
 UPL  H192  C19  C20   109.18  3.000
 UPL  H191  C19  C20   109.47  3.000
 UPL  H192  C19  C18   108.91  3.000
 UPL  H191  C19  C18   109.66  3.000
 UPL  C20   C19  C18   113.37  3.000
 UPL  H202  C20  H201  105.98  3.000
 UPL  H202  C20  C21   109.16  3.000
 UPL  H201  C20  C21   109.41  3.000
 UPL  H202  C20  C19   109.22  3.000
 UPL  H201  C20  C19   109.65  3.000
 UPL  C21   C20  C19   113.16  3.000
 UPL  H212  C21  H211  105.95  3.000
 UPL  H212  C21  C22   109.30  3.000
 UPL  H211  C21  C22   109.43  3.000
 UPL  H212  C21  C20   109.00  3.000
 UPL  H211  C21  C20   109.49  3.000
 UPL  C22   C21  C20   113.40  3.000
 UPL  H222  C22  H221  105.97  3.000
 UPL  H222  C22  C23   109.33  3.000
 UPL  H221  C22  C23   109.29  3.000
 UPL  H222  C22  C21   109.54  3.000
 UPL  H221  C22  C21   109.29  3.000
 UPL  C23   C22  C21   113.17  3.000
 UPL  H232  C23  H231  105.93  3.000
 UPL  H232  C23  C24   109.27  3.000
 UPL  H231  C23  C24   109.32  3.000
 UPL  H232  C23  C22   109.18  3.000
 UPL  H231  C23  C22   109.42  3.000
 UPL  C24   C23  C22   113.45  3.000
 UPL  H242  C24  H241  106.02  3.000
 UPL  H242  C24  C25   109.63  3.000
 UPL  H241  C24  C25   109.65  3.000
 UPL  H242  C24  C23   109.36  3.000
 UPL  H241  C24  C23   109.25  3.000
 UPL  C25   C24  C23   112.72  3.000
 UPL  H253  C25  H252  107.68  3.000
 UPL  H253  C25  H251  107.68  3.000
 UPL  H252  C25  H251  107.45  3.000
 UPL  H253  C25  C24   111.77  3.000
 UPL  H252  C25  C24   110.98  3.000
 UPL  H251  C25  C24   111.08  3.000
 UPL  H262  C26  H261  105.25  3.000
 UPL  H262  C26  C27   108.73  3.000
 UPL  H261  C26  C27   109.09  3.000
 UPL  H262  C26  C12   109.66  3.000
 UPL  H261  C26  C12   108.39  3.000
 UPL  C27   C26  C12   115.26  3.000
 UPL  H272  C27  H271  105.64  3.000
 UPL  H272  C27  C28   108.60  3.000
 UPL  H271  C27  C28   108.95  3.000
 UPL  H272  C27  C26   109.85  3.000
 UPL  H271  C27  C26   108.55  3.000
 UPL  C28   C27  C26   114.84  3.000
 UPL  H282  C28  H281  105.49  3.000
 UPL  H282  C28  C29   108.97  3.000
 UPL  H281  C28  C29   108.98  3.000
 UPL  H282  C28  C27   108.53  3.000
 UPL  H281  C28  C27   109.67  3.000
 UPL  C29   C28  C27   114.79  3.000
 UPL  H292  C29  H291  105.91  3.000
 UPL  H292  C29  C30   108.51  3.000
 UPL  H291  C29  C30   109.53  3.000
 UPL  H292  C29  C28   110.12  3.000
 UPL  H291  C29  C28   109.64  3.000
 UPL  C30   C29  C28   112.88  3.000
 UPL  H302  C30  H301  105.98  3.000
 UPL  H302  C30  C31   109.01  3.000
 UPL  H301  C30  C31   109.57  3.000
 UPL  H302  C30  C29   109.05  3.000
 UPL  H301  C30  C29   109.55  3.000
 UPL  C31   C30  C29   113.41  3.000
 UPL  H312  C31  H311  106.13  3.000
 UPL  H312  C31  C32   109.44  3.000
 UPL  H311  C31  C32   109.01  3.000
 UPL  H312  C31  C30   109.65  3.000
 UPL  H311  C31  C30   109.07  3.000
 UPL  C32   C31  C30   113.27  3.000
 UPL  H322  C32  H321  105.93  3.000
 UPL  H322  C32  C33   109.03  3.000
 UPL  H321  C32  C33   109.39  3.000
 UPL  H322  C32  C31   109.23  3.000
 UPL  H321  C32  C31   109.55  3.000
 UPL  C33   C32  C31   113.44  3.000
 UPL  H332  C33  H331  106.10  3.000
 UPL  H332  C33  C34   109.79  3.000
 UPL  H331  C33  C34   109.35  3.000
 UPL  H332  C33  C32   109.49  3.000
 UPL  H331  C33  C32   109.11  3.000
 UPL  C34   C33  C32   112.77  3.000
 UPL  H343  C34  H342  107.27  3.000
 UPL  H343  C34  H341  107.80  3.000
 UPL  H342  C34  H341  107.53  3.000
 UPL  H343  C34  C33   111.78  3.000
 UPL  H342  C34  C33   110.86  3.000
 UPL  H341  C34  C33   111.39  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
 UPL  Var_01  C4    C3   C2   C1   -179.69  30.0  3
 UPL  Var_02  C5    C4   C3   C2    178.77  30.0  3
 UPL  Var_03  C6    C5   C4   C3    178.67  30.0  3
 UPL  Var_04  C7    C6   C5   C4    178.26  30.0  3
 UPL  Var_05  C8    C7   C6   C5   -177.64  30.0  3
 UPL  Var_06  C9    C8   C7   C6    179.42  30.0  3
 UPL  Var_07  C10   C9   C8   C7   -177.73  30.0  3
 UPL  Var_08  C11   C10  C9   C8   -177.93  30.0  3
 UPL  Var_09  C12   C11  C10  C9    -61.10  30.0  3
 UPL  Var_10  C15   C14  C13  C12  -176.89  30.0  3
 UPL  Var_11  C28   C27  C26  C12   -60.15  30.0  3
 UPL  Var_12  C16   C15  C14  C13  -175.41  30.0  3
 UPL  Var_13  C17   C16  C15  C14   175.32  30.0  3
 UPL  Var_14  C18   C17  C16  C15  -176.56  30.0  3
 UPL  Var_15  C19   C18  C17  C16   174.60  30.0  3
 UPL  Var_16  C20   C19  C18  C17  -178.36  30.0  3
 UPL  Var_17  C21   C20  C19  C18   176.43  30.0  3
 UPL  Var_18  C22   C21  C20  C19  -179.09  30.0  3
 UPL  Var_19  C23   C22  C21  C20   177.97  30.0  3
 UPL  Var_20  C24   C23  C22  C21  -179.19  30.0  3
 UPL  Var_21  C25   C24  C23  C22   179.52  30.0  3
 UPL  Var_22  C29   C28  C27  C26   -59.46  30.0  3
 UPL  Var_23  C30   C29  C28  C27   178.00  30.0  3
 UPL  Var_24  C31   C30  C29  C28  -178.05  30.0  3
 UPL  Var_25  C32   C31  C30  C29   179.08  30.0  3
 UPL  Var_26  C33   C32  C31  C30  -178.71  30.0  3
 UPL  Var_27  C34   C33  C32  C31   178.85  30.0  3
 UPL  Var_28  H11   C1   C2   C3    -58.13  30.0  3
 UPL  Var_29  H251  C25  C24  C23    60.53  30.0  3
 UPL  Var_30  H341  C34  C33  C32    62.77  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
 UPL  chir_01  C12  C11  C13  C26  negativ

