# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  5 13:23:30 2022
#   Inital geometry file: a 241 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CCC(O)=O)c5CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O
#
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
 UP3  UP3  '3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl]tetrapropanoic acid'  ligand  90  60  .  2022-04-11  2022-04-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UP3
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
 UP3  O2R   O  OC    -1  -0.614   7.4418    2.1694  18.0984
 UP3  C63   C  C      0   0.401   7.6130    1.0196  18.5575
 UP3  O1R   O  O      0  -0.613   7.6145    0.6935  19.7614
 UP3  C62   C  CH2    0  -0.547   7.8936   -0.0920  17.5281
 UP3  C61   C  CH2    0  -0.544   6.8879   -0.1541  16.3725
 UP3  C18   C  CR5    0   0.029   5.5434   -0.6920  16.7447
 UP3  C19   C  CR5    0   0.282   5.2548   -2.1005  17.0056
 UP3  N24   N  N      0  -0.602   3.9470   -2.2944  17.2705
 UP3  C20   C  C1     0  -0.507   6.2179   -3.1066  16.9497
 UP3  C1    C  CR5    0   0.411   6.0391   -4.4666  17.1413
 UP3  C17   C  CR5    0   0.086   4.3558   -0.0426  16.8696
 UP3  C86   C  CH2    0  -0.747   4.0406    1.3963  16.6681
 UP3  C87   C  C      0   0.420   3.7175    2.2146  17.9506
 UP3  O1Q   O  OC    -1  -0.615   3.3342    3.3829  17.7447
 UP3  O2Q   O  O      0  -0.592   3.8787    1.6574  19.0507
 UP3  C16   C  CR5    0   0.291   3.3750   -1.0734  17.1923
 UP3  C15   C  C1     0  -0.508   2.0180   -0.8174  17.3670
 UP3  C14   C  CR5    0   0.397   1.0161   -1.7462  17.6047
 UP3  N23   N  NR15   0  -0.781   1.2004   -3.0885  17.7222
 UP3  C13   C  CR5    0   0.020  -0.3869   -1.4975  17.7566
 UP3  C51   C  CH2    0  -0.539  -1.0396   -0.1581  17.6617
 UP3  C52   C  CH2    0  -0.574  -1.4024    0.2083  16.2237
 UP3  C53   C  C      0   0.411  -2.0915    1.5758  16.0319
 UP3  O2M   O  O      0  -0.621  -2.3491    1.8849  14.8503
 UP3  O1M   O  OC    -1  -0.601  -2.3387    2.2511  17.0507
 UP3  C12   C  CR5    0   0.076  -1.0038   -2.7085  17.9484
 UP3  C81   C  CH2    0  -0.755  -2.4545   -2.9658  18.1339
 UP3  C82   C  C      0   0.422  -2.9198   -3.1516  19.6075
 UP3  O1L   O  O      0  -0.613  -4.1433   -3.3403  19.7472
 UP3  O2L   O  OC    -1  -0.589  -2.0546   -3.0990  20.4972
 UP3  C11   C  CR5    0   0.407   0.0122   -3.7178  17.9298
 UP3  C10   C  C1     0  -0.495  -0.1678   -5.0796  18.1026
 UP3  C6    C  CR5    0   0.276   0.8040   -6.0764  18.0851
 UP3  N22   N  N      0  -0.603   2.1250   -5.8776  17.8906
 UP3  C7    C  CR5    0   0.021   0.5019   -7.4907  18.2704
 UP3  C7A   C  CH2    0  -0.648  -0.8534   -8.0575  18.5301
 UP3  C7B   C  C      0   0.406  -1.2907   -7.8314  20.0056
 UP3  O17   O  O      0  -0.593  -2.0131   -6.8415  20.2326
 UP3  O27   O  OC    -1  -0.597  -0.8603   -8.6515  20.8395
 UP3  C8    C  CR5    0   0.036   1.6938   -8.1401  18.1767
 UP3  C41   C  CH2    0  -0.539   1.9710   -9.6000  18.3164
 UP3  C42   C  CH2    0  -0.575   2.4693   -9.9713  19.7119
 UP3  C43   C  C      0   0.407   2.7671  -11.4665  19.9426
 UP3  O28   O  OC    -1  -0.621   3.3964  -11.7363  20.9869
 UP3  O18   O  O      0  -0.604   2.3471  -12.2806  19.0956
 UP3  C9    C  CR5    0   0.285   2.6891   -7.1032  17.9389
 UP3  C5    C  C1     0  -0.515   4.0481   -7.3622  17.7608
 UP3  C4    C  CR5    0   0.402   5.0457   -6.4356  17.5087
 UP3  N21   N  NR15   0  -0.781   4.8634   -5.0900  17.4180
 UP3  C3    C  CR5    0   0.013   6.4399   -6.6911  17.2856
 UP3  C2    C  CR5    0   0.062   7.0481   -5.4826  17.0555
 UP3  C2A   C  CH2    0  -0.734   8.4751   -5.2026  16.7532
 UP3  C2B   C  C      0   0.417   8.7662   -4.8326  15.2705
 UP3  O12   O  O      0  -0.607   9.8187   -4.1969  15.0749
 UP3  O22   O  OC    -1  -0.589   7.9499   -5.2231  14.4162
 UP3  C31   C  CH2    0  -0.539   7.0588   -8.0493  17.2323
 UP3  C32   C  CH2    0  -0.573   6.8976   -8.6966  15.8561
 UP3  C33   C  C      0   0.410   7.5670  -10.0744  15.6712
 UP3  O13   O  O      0  -0.620   7.2693  -10.6777  14.6194
 UP3  O23   O  OC    -1  -0.603   8.3550  -10.4655  16.5554
 UP3  H62   H  HCH2   0   0.218   8.8848    0.0953  17.0989
 UP3  H62A  H  HCH2   0   0.202   7.9532   -1.0618  18.0259
 UP3  H61   H  HCH2   0   0.236   6.7831    0.8442  15.9444
 UP3  H61A  H  HCH2   0   0.228   7.3058   -0.7769  15.5753
 UP3  H20   H  H      0   0.259   7.2305   -2.8034  16.7168
 UP3  H86   H  HCH2   0   0.248   4.8833    1.8894  16.1738
 UP3  H86A  H  HCH2   0   0.231   3.1983    1.5048  15.9771
 UP3  H15   H  H      0   0.257   1.6936    0.2123  17.2874
 UP3  HN23  H  HNR5   0   0.434   2.0984   -3.5458  17.6565
 UP3  H51   H  HCH2   0   0.234  -1.9388   -0.1522  18.2803
 UP3  H51A  H  HCH2   0   0.230  -0.3855    0.6085  18.0834
 UP3  H52   H  HCH2   0   0.223  -0.5016    0.1808  15.6015
 UP3  H52A  H  HCH2   0   0.225  -2.0562   -0.5667  15.8080
 UP3  H81   H  HCH2   0   0.252  -3.0341   -2.1494  17.6946
 UP3  H81A  H  HCH2   0   0.244  -2.7536   -3.8583  17.5753
 UP3  H10   H  H      0   0.258  -1.1842   -5.4003  18.2837
 UP3  H7A   H  HCH2   0   0.221  -1.5806   -7.6046  17.8517
 UP3  H7AA  H  HCH2   0   0.230  -0.8383   -9.1288  18.3162
 UP3  H41   H  HCH2   0   0.230   1.0607  -10.1614  18.0965
 UP3  H41A  H  HCH2   0   0.220   2.7043   -9.9144  17.5680
 UP3  H42   H  HCH2   0   0.213   3.3672   -9.3939  19.9542
 UP3  H42A  H  HCH2   0   0.225   1.7180   -9.6539  20.4430
 UP3  H5    H  H      0   0.258   4.3674   -8.3959  17.8108
 UP3  HN21  H  HNR5   0   0.435   3.9710   -4.6304  17.5291
 UP3  H2A   H  HCH2   0   0.234   8.8539   -4.4074  17.4006
 UP3  H2AA  H  HCH2   0   0.256   9.0762   -6.0861  16.9906
 UP3  H31   H  HCH2   0   0.235   8.1193   -7.9738  17.4767
 UP3  H31A  H  HCH2   0   0.228   6.6197   -8.6928  17.9991
 UP3  H32   H  HCH2   0   0.219   5.8340   -8.7872  15.6145
 UP3  H32A  H  HCH2   0   0.225   7.3042   -8.0168  15.0992

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
 UP3  C63  O2R   deloc     1.250  0.020  1.250
 UP3  C62  C63   single    1.541  0.020  1.541
 UP3  O1R  C63   deloc     1.247  0.020  1.247
 UP3  C61  C62   single    1.533  0.020  1.533
 UP3  C62  H62   single    0.970  0.020  1.090
 UP3  C62  H62A  single    0.970  0.020  1.090
 UP3  C18  C61   single    1.495  0.020  1.495
 UP3  C61  H61   single    0.970  0.020  1.090
 UP3  C61  H61A  single    0.970  0.020  1.090
 UP3  C19  C18   aromatic  1.461  0.020  1.461
 UP3  C18  C17   aromatic  1.359  0.020  1.359
 UP3  C20  C19   aromatic  1.394  0.020  1.394
 UP3  N24  C19   aromatic  1.348  0.020  1.348
 UP3  N24  C16   aromatic  1.351  0.020  1.351
 UP3  C20  C1    aromatic  1.385  0.020  1.385
 UP3  C20  H20   single    0.930  0.020  1.080
 UP3  C2   C1    aromatic  1.435  0.020  1.435
 UP3  C1   N21   aromatic  1.359  0.020  1.359
 UP3  C16  C17   aromatic  1.459  0.020  1.459
 UP3  C17  C86   single    1.487  0.020  1.487
 UP3  C86  C87   single    1.555  0.020  1.555
 UP3  C86  H86   single    0.970  0.020  1.090
 UP3  C86  H86A  single    0.970  0.020  1.090
 UP3  C87  O2Q   deloc     1.244  0.020  1.244
 UP3  C87  O1Q   deloc     1.247  0.020  1.247
 UP3  C16  C15   aromatic  1.392  0.020  1.392
 UP3  C14  C15   aromatic  1.387  0.020  1.387
 UP3  C15  H15   single    0.930  0.020  1.080
 UP3  C13  C14   aromatic  1.433  0.020  1.433
 UP3  C14  N23   aromatic  1.360  0.020  1.360
 UP3  C11  N23   aromatic  1.361  0.020  1.361
 UP3  N23  HN23  single    0.860  0.020  1.020
 UP3  C51  C13   single    1.493  0.020  1.493
 UP3  C12  C13   aromatic  1.373  0.020  1.373
 UP3  C52  C51   single    1.528  0.020  1.528
 UP3  C51  H51   single    0.970  0.020  1.090
 UP3  C51  H51A  single    0.970  0.020  1.090
 UP3  C53  C52   single    1.543  0.020  1.543
 UP3  C52  H52   single    0.970  0.020  1.090
 UP3  C52  H52A  single    0.970  0.020  1.090
 UP3  O2M  C53   deloc     1.248  0.020  1.248
 UP3  C53  O1M   deloc     1.247  0.020  1.247
 UP3  C81  C12   single    1.485  0.020  1.485
 UP3  C12  C11   aromatic  1.432  0.020  1.432
 UP3  C82  C81   single    1.556  0.020  1.556
 UP3  C81  H81   single    0.970  0.020  1.090
 UP3  C81  H81A  single    0.970  0.020  1.090
 UP3  O1L  C82   deloc     1.246  0.020  1.246
 UP3  C82  O2L   deloc     1.242  0.020  1.242
 UP3  C11  C10   aromatic  1.384  0.020  1.384
 UP3  C10  C6    aromatic  1.392  0.020  1.392
 UP3  C10  H10   single    0.930  0.020  1.080
 UP3  N22  C6    aromatic  1.350  0.020  1.350
 UP3  C6   C7    aromatic  1.458  0.020  1.458
 UP3  N22  C9    aromatic  1.350  0.020  1.350
 UP3  C7   C8    aromatic  1.361  0.020  1.361
 UP3  C7   C7A   single    1.492  0.020  1.492
 UP3  C7A  C7B   single    1.555  0.020  1.555
 UP3  C7A  H7A   single    0.970  0.020  1.090
 UP3  C7A  H7AA  single    0.970  0.020  1.090
 UP3  O17  C7B   deloc     1.246  0.020  1.246
 UP3  C7B  O27   deloc     1.246  0.020  1.246
 UP3  C9   C8    aromatic  1.457  0.020  1.457
 UP3  C8   C41   single    1.493  0.020  1.493
 UP3  C41  C42   single    1.528  0.020  1.528
 UP3  C41  H41   single    0.970  0.020  1.090
 UP3  C41  H41A  single    0.970  0.020  1.090
 UP3  C42  C43   single    1.542  0.020  1.542
 UP3  C42  H42   single    0.970  0.020  1.090
 UP3  C42  H42A  single    0.970  0.020  1.090
 UP3  C43  O18   deloc     1.248  0.020  1.248
 UP3  C43  O28   deloc     1.249  0.020  1.249
 UP3  C5   C9    aromatic  1.395  0.020  1.395
 UP3  C4   C5    aromatic  1.385  0.020  1.385
 UP3  C5   H5    single    0.930  0.020  1.080
 UP3  C3   C4    aromatic  1.435  0.020  1.435
 UP3  C4   N21   aromatic  1.361  0.020  1.361
 UP3  N21  HN21  single    0.860  0.020  1.020
 UP3  C31  C3    single    1.493  0.020  1.493
 UP3  C2   C3    aromatic  1.372  0.020  1.372
 UP3  C2A  C2    single    1.485  0.020  1.485
 UP3  C2B  C2A   single    1.556  0.020  1.556
 UP3  C2A  H2A   single    0.970  0.020  1.090
 UP3  C2A  H2AA  single    0.970  0.020  1.090
 UP3  O12  C2B   deloc     1.245  0.020  1.245
 UP3  C2B  O22   deloc     1.244  0.020  1.244
 UP3  C32  C31   single    1.529  0.020  1.529
 UP3  C31  H31   single    0.970  0.020  1.090
 UP3  C31  H31A  single    0.970  0.020  1.090
 UP3  C33  C32   single    1.543  0.020  1.543
 UP3  C32  H32   single    0.970  0.020  1.090
 UP3  C32  H32A  single    0.970  0.020  1.090
 UP3  O13  C33   deloc     1.249  0.020  1.249
 UP3  C33  O23   deloc     1.247  0.020  1.247

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
 UP3  C62   C63  O1R  117.13  3.000
 UP3  O1R   C63  O2R  126.53  3.000
 UP3  C62   C63  O2R  116.31  3.000
 UP3  H62A  C62  H62  106.32  3.000
 UP3  H62A  C62  C61  110.09  3.000
 UP3  H62   C62  C61  107.75  3.000
 UP3  H62A  C62  C63  110.26  3.000
 UP3  H62   C62  C63  107.64  3.000
 UP3  C61   C62  C63  114.41  3.000
 UP3  H61A  C61  H61  105.76  3.000
 UP3  H61A  C61  C18  108.65  3.000
 UP3  H61   C61  C18  109.91  3.000
 UP3  H61A  C61  C62  108.76  3.000
 UP3  H61   C61  C62  108.76  3.000
 UP3  C18   C61  C62  114.63  3.000
 UP3  C17   C18  C19  105.76  3.000
 UP3  C17   C18  C61  129.54  3.000
 UP3  C19   C18  C61  124.67  3.000
 UP3  C20   C19  N24  125.04  3.000
 UP3  N24   C19  C18  111.42  3.000
 UP3  C20   C19  C18  123.51  3.000
 UP3  C16   N24  C19  105.62  3.000
 UP3  H20   C20  C1   115.19  3.000
 UP3  H20   C20  C19  116.92  3.000
 UP3  C1    C20  C19  127.88  3.000
 UP3  C2    C1   N21  107.20  3.000
 UP3  N21   C1   C20  126.17  3.000
 UP3  C2    C1   C20  126.61  3.000
 UP3  C16   C17  C86  124.84  3.000
 UP3  C86   C17  C18  129.43  3.000
 UP3  C16   C17  C18  105.67  3.000
 UP3  H86A  C86  H86  105.23  3.000
 UP3  H86A  C86  C87  107.97  3.000
 UP3  H86   C86  C87  107.18  3.000
 UP3  H86A  C86  C17  110.15  3.000
 UP3  H86   C86  C17  109.52  3.000
 UP3  C87   C86  C17  116.20  3.000
 UP3  O2Q   C87  O1Q  127.28  3.000
 UP3  O1Q   C87  C86  114.88  3.000
 UP3  O2Q   C87  C86  117.83  3.000
 UP3  C15   C16  C17  123.58  3.000
 UP3  C15   C16  N24  124.88  3.000
 UP3  C17   C16  N24  111.52  3.000
 UP3  H15   C15  C14  115.67  3.000
 UP3  H15   C15  C16  117.25  3.000
 UP3  C14   C15  C16  127.06  3.000
 UP3  C13   C14  N23  107.15  3.000
 UP3  N23   C14  C15  125.31  3.000
 UP3  C13   C14  C15  127.54  3.000
 UP3  HN23  N23  C11  125.25  3.000
 UP3  HN23  N23  C14  124.18  3.000
 UP3  C11   N23  C14  110.57  3.000
 UP3  C12   C13  C51  127.15  3.000
 UP3  C12   C13  C14  107.56  3.000
 UP3  C51   C13  C14  125.24  3.000
 UP3  H51A  C51  H51  105.71  3.000
 UP3  H51A  C51  C52  109.71  3.000
 UP3  H51   C51  C52  109.67  3.000
 UP3  H51A  C51  C13  110.07  3.000
 UP3  H51   C51  C13  109.21  3.000
 UP3  C52   C51  C13  112.26  3.000
 UP3  H52A  C52  H52  104.92  3.000
 UP3  H52A  C52  C53  108.25  3.000
 UP3  H52   C52  C53  108.59  3.000
 UP3  H52A  C52  C51  109.22  3.000
 UP3  H52   C52  C51  109.48  3.000
 UP3  C53   C52  C51  115.82  3.000
 UP3  O1M   C53  O2M  126.75  3.000
 UP3  O1M   C53  C52  117.83  3.000
 UP3  O2M   C53  C52  115.42  3.000
 UP3  C11   C12  C81  124.93  3.000
 UP3  C11   C12  C13  107.52  3.000
 UP3  C81   C12  C13  127.55  3.000
 UP3  H81A  C81  H81  105.01  3.000
 UP3  H81A  C81  C82  107.71  3.000
 UP3  H81   C81  C82  108.13  3.000
 UP3  H81A  C81  C12  110.15  3.000
 UP3  H81   C81  C12  109.77  3.000
 UP3  C82   C81  C12  115.53  3.000
 UP3  O2L   C82  O1L  127.60  3.000
 UP3  O2L   C82  C81  117.70  3.000
 UP3  O1L   C82  C81  114.70  3.000
 UP3  C10   C11  C12  126.82  3.000
 UP3  C10   C11  N23  125.98  3.000
 UP3  C12   C11  N23  107.19  3.000
 UP3  H10   C10  C6   116.49  3.000
 UP3  H10   C10  C11  115.78  3.000
 UP3  C6    C10  C11  127.73  3.000
 UP3  C7    C6   N22  111.34  3.000
 UP3  C7    C6   C10  123.25  3.000
 UP3  N22   C6   C10  125.41  3.000
 UP3  C9    N22  C6   105.67  3.000
 UP3  C8    C7   C7A  128.79  3.000
 UP3  C7A   C7   C6   125.37  3.000
 UP3  C8    C7   C6   105.83  3.000
 UP3  H7AA  C7A  H7A  107.10  3.000
 UP3  H7AA  C7A  C7B  109.40  3.000
 UP3  H7A   C7A  C7B  109.97  3.000
 UP3  H7AA  C7A  C7   109.02  3.000
 UP3  H7A   C7A  C7   109.82  3.000
 UP3  C7B   C7A  C7   111.42  3.000
 UP3  O27   C7B  O17  126.94  3.000
 UP3  O27   C7B  C7A  116.23  3.000
 UP3  O17   C7B  C7A  116.82  3.000
 UP3  C9    C8   C41  125.77  3.000
 UP3  C41   C8   C7   128.54  3.000
 UP3  C9    C8   C7   105.67  3.000
 UP3  H41A  C41  H41  105.86  3.000
 UP3  H41A  C41  C42  109.66  3.000
 UP3  H41   C41  C42  109.32  3.000
 UP3  H41A  C41  C8   109.98  3.000
 UP3  H41   C41  C8   109.22  3.000
 UP3  C42   C41  C8   112.57  3.000
 UP3  H42A  C42  H42  105.19  3.000
 UP3  H42A  C42  C43  108.28  3.000
 UP3  H42   C42  C43  108.66  3.000
 UP3  H42A  C42  C41  108.39  3.000
 UP3  H42   C42  C41  109.97  3.000
 UP3  C43   C42  C41  115.81  3.000
 UP3  O18   C43  O28  126.61  3.000
 UP3  O28   C43  C42  115.60  3.000
 UP3  O18   C43  C42  117.78  3.000
 UP3  C5    C9   C8   123.66  3.000
 UP3  C5    C9   N22  124.83  3.000
 UP3  C8    C9   N22  111.50  3.000
 UP3  H5    C5   C4   115.77  3.000
 UP3  H5    C5   C9   117.29  3.000
 UP3  C4    C5   C9   126.94  3.000
 UP3  C3    C4   N21  107.20  3.000
 UP3  N21   C4   C5   125.26  3.000
 UP3  C3    C4   C5   127.53  3.000
 UP3  HN21  N21  C4   124.12  3.000
 UP3  HN21  N21  C1   125.32  3.000
 UP3  C4    N21  C1   110.56  3.000
 UP3  C31   C3   C2   127.68  3.000
 UP3  C2    C3   C4   107.45  3.000
 UP3  C31   C3   C4   124.76  3.000
 UP3  C2A   C2   C3   128.75  3.000
 UP3  C2A   C2   C1   123.67  3.000
 UP3  C3    C2   C1   107.58  3.000
 UP3  H2AA  C2A  H2A  105.56  3.000
 UP3  H2AA  C2A  C2B  107.21  3.000
 UP3  H2A   C2A  C2B  109.07  3.000
 UP3  H2AA  C2A  C2   109.35  3.000
 UP3  H2A   C2A  C2   110.46  3.000
 UP3  C2B   C2A  C2   114.75  3.000
 UP3  O22   C2B  O12  127.37  3.000
 UP3  O22   C2B  C2A  117.19  3.000
 UP3  O12   C2B  C2A  115.42  3.000
 UP3  H31A  C31  H31  105.90  3.000
 UP3  H31A  C31  C32  109.86  3.000
 UP3  H31   C31  C32  109.47  3.000
 UP3  H31A  C31  C3   110.11  3.000
 UP3  H31   C31  C3   109.39  3.000
 UP3  C32   C31  C3   111.92  3.000
 UP3  H32A  C32  H32  105.05  3.000
 UP3  H32A  C32  C33  108.08  3.000
 UP3  H32   C32  C33  108.73  3.000
 UP3  H32A  C32  C31  108.66  3.000
 UP3  H32   C32  C31  109.64  3.000
 UP3  C33   C32  C31  116.11  3.000
 UP3  O23   C33  O13  126.61  3.000
 UP3  O23   C33  C32  117.98  3.000
 UP3  O13   C33  C32  115.40  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
 UP3  CONST_01  C1    C20  C19  C18   180.00   0.0  0
 UP3  CONST_02  C16   N24  C19  C18     0.00   0.0  0
 UP3  CONST_03  N24   C16  C17  C18     0.00   0.0  0
 UP3  CONST_04  C15   C16  C17  C18   180.00   0.0  0
 UP3  CONST_05  C16   C17  C18  C19     0.00   0.0  0
 UP3  CONST_06  C2    C1   C20  C19   180.00   0.0  0
 UP3  CONST_07  N21   C1   C20  C19     0.00   0.0  0
 UP3  CONST_08  C17   C16  N24  C19     0.00   0.0  0
 UP3  CONST_09  C15   C16  N24  C19   180.00   0.0  0
 UP3  CONST_10  C17   C18  C19  N24     0.00   0.0  0
 UP3  CONST_11  C1    C20  C19  N24     0.00   0.0  0
 UP3  CONST_12  C14   C15  C16  N24     0.00   0.0  0
 UP3  CONST_13  C17   C18  C19  C20   180.00   0.0  0
 UP3  CONST_14  C16   N24  C19  C20   180.00   0.0  0
 UP3  CONST_15  C3    C2   C1   C20   180.00   0.0  0
 UP3  CONST_16  C4    N21  C1   C20   180.00   0.0  0
 UP3  CONST_17  C4    C3   C2   C1      0.00   0.0  0
 UP3  CONST_18  C5    C4   N21  C1    180.00   0.0  0
 UP3  CONST_19  C3    C4   N21  C1      0.00   0.0  0
 UP3  CONST_20  C14   C15  C16  C17   180.00   0.0  0
 UP3  CONST_21  C13   C14  C15  C16   180.00   0.0  0
 UP3  CONST_22  N23   C14  C15  C16     0.00   0.0  0
 UP3  CONST_23  C12   C13  C14  C15   180.00   0.0  0
 UP3  CONST_24  C11   N23  C14  C15   180.00   0.0  0
 UP3  CONST_25  C11   C12  C13  C14     0.00   0.0  0
 UP3  CONST_26  C12   C11  N23  C14     0.00   0.0  0
 UP3  CONST_27  C10   C11  N23  C14   180.00   0.0  0
 UP3  CONST_28  C12   C13  C14  N23     0.00   0.0  0
 UP3  CONST_29  C13   C12  C11  N23     0.00   0.0  0
 UP3  CONST_30  C6    C10  C11  N23     0.00   0.0  0
 UP3  CONST_31  C11   N23  C14  C13     0.00   0.0  0
 UP3  CONST_32  C10   C11  C12  C13   180.00   0.0  0
 UP3  CONST_33  C6    C10  C11  C12   180.00   0.0  0
 UP3  CONST_34  N22   C6   C10  C11     0.00   0.0  0
 UP3  CONST_35  C7    C6   C10  C11   180.00   0.0  0
 UP3  CONST_36  C9    N22  C6   C10   180.00   0.0  0
 UP3  CONST_37  C8    C7   C6   C10   180.00   0.0  0
 UP3  CONST_38  C8    C9   N22  C6      0.00   0.0  0
 UP3  CONST_39  C5    C9   N22  C6    180.00   0.0  0
 UP3  CONST_40  C9    C8   C7   C6      0.00   0.0  0
 UP3  CONST_41  C8    C7   C6   N22     0.00   0.0  0
 UP3  CONST_42  C7    C8   C9   N22     0.00   0.0  0
 UP3  CONST_43  C4    C5   C9   N22     0.00   0.0  0
 UP3  CONST_44  C9    N22  C6   C7      0.00   0.0  0
 UP3  CONST_45  C5    C9   C8   C7    180.00   0.0  0
 UP3  CONST_46  C4    C5   C9   C8    180.00   0.0  0
 UP3  CONST_47  C3    C4   C5   C9    180.00   0.0  0
 UP3  CONST_48  N21   C4   C5   C9      0.00   0.0  0
 UP3  CONST_49  C2    C3   C4   C5    180.00   0.0  0
 UP3  CONST_50  C2    C1   N21  C4      0.00   0.0  0
 UP3  CONST_51  C3    C2   C1   N21     0.00   0.0  0
 UP3  CONST_52  C2    C3   C4   N21     0.00   0.0  0
 UP3  CONST_53  C20   C19  C18  C61     0.00   0.0  0
 UP3  CONST_54  N24   C19  C18  C61   180.00   0.0  0
 UP3  CONST_55  C16   C17  C18  C61   180.00   0.0  0
 UP3  CONST_56  C86   C17  C18  C19   180.00   0.0  0
 UP3  CONST_57  C86   C17  C16  N24   180.00   0.0  0
 UP3  CONST_58  C2A   C2   C1   C20     0.00   0.0  0
 UP3  CONST_59  C31   C3   C2   C1    180.00   0.0  0
 UP3  CONST_60  C15   C16  C17  C86     0.00   0.0  0
 UP3  CONST_61  C51   C13  C14  C15     0.00   0.0  0
 UP3  CONST_62  C81   C12  C13  C14   180.00   0.0  0
 UP3  CONST_63  C51   C13  C14  N23   180.00   0.0  0
 UP3  CONST_64  C81   C12  C11  N23   180.00   0.0  0
 UP3  CONST_65  C11   C12  C13  C51   180.00   0.0  0
 UP3  CONST_66  C10   C11  C12  C81     0.00   0.0  0
 UP3  CONST_67  C7A   C7   C6   C10     0.00   0.0  0
 UP3  CONST_68  C41   C8   C7   C6    180.00   0.0  0
 UP3  CONST_69  C7A   C7   C6   N22   180.00   0.0  0
 UP3  CONST_70  C41   C8   C9   N22   180.00   0.0  0
 UP3  CONST_71  C9    C8   C7   C7A   180.00   0.0  0
 UP3  CONST_72  C5    C9   C8   C41     0.00   0.0  0
 UP3  CONST_73  C31   C3   C4   C5      0.00   0.0  0
 UP3  CONST_74  C2A   C2   C3   C4    180.00   0.0  0
 UP3  CONST_75  C2A   C2   C1   N21   180.00   0.0  0
 UP3  CONST_76  C31   C3   C4   N21   180.00   0.0  0
 UP3  CONST_77  H20   C20  C19  C18     0.00   0.0  0
 UP3  CONST_78  H15   C15  C16  N24   180.00   0.0  0
 UP3  CONST_79  HN21  N21  C1   C20     0.00   0.0  0
 UP3  CONST_80  HN23  N23  C14  C15     0.00   0.0  0
 UP3  CONST_81  H10   C10  C11  N23   180.00   0.0  0
 UP3  CONST_82  H5    C5   C9   N22   180.00   0.0  0
 UP3  Var_01    C19   C18  C61  C62   -74.24  30.0  2
 UP3  Var_02    C87   C86  C17  C18  -109.22  30.0  2
 UP3  Var_03    C2B   C2A  C2   C1    -73.71  30.0  2
 UP3  Var_04    C52   C51  C13  C14    86.65  30.0  2
 UP3  Var_05    C82   C81  C12  C13   -98.79  30.0  2
 UP3  Var_06    C7B   C7A  C7   C6    -76.78  30.0  2
 UP3  Var_07    C42   C41  C8   C7    -97.93  30.0  2
 UP3  Var_08    C32   C31  C3   C4     82.46  30.0  3
 UP3  Var_09    C18   C61  C62  C63   -72.95  30.0  1
 UP3  Var_10    O2Q   C87  C86  C17     7.31  30.0  3
 UP3  Var_11    C53   C52  C51  C13   179.62  30.0  2
 UP3  Var_12    O1L   C82  C81  C12   178.65  30.0  2
 UP3  Var_13    O17   C7B  C7A  C7     96.34  30.0  3
 UP3  Var_14    C43   C42  C41  C8    179.47  30.0  3
 UP3  Var_15    C33   C32  C31  C3    176.93  30.0  1
 UP3  Var_16    O12   C2B  C2A  C2    158.03  30.0  2
 UP3  Var_17    C61   C62  C63  O2R   -51.09  30.0  2
 UP3  Var_18    O2M   C53  C52  C51   177.98  30.0  2
 UP3  Var_19    O18   C43  C42  C41   -13.54  30.0  3
 UP3  Var_20    O13   C33  C32  C31   170.04  30.0  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
 UP3  plan-1   C61   0.020
 UP3  plan-1   C18   0.020
 UP3  plan-1   C19   0.020
 UP3  plan-1   N24   0.020
 UP3  plan-1   C20   0.020
 UP3  plan-1   C17   0.020
 UP3  plan-1   C86   0.020
 UP3  plan-1   C16   0.020
 UP3  plan-1   C15   0.020
 UP3  plan-2   C42   0.020
 UP3  plan-2   C43   0.020
 UP3  plan-2   O28   0.020
 UP3  plan-2   O18   0.020
 UP3  plan-3   C2A   0.020
 UP3  plan-3   C2B   0.020
 UP3  plan-3   O12   0.020
 UP3  plan-3   O22   0.020
 UP3  plan-4   C32   0.020
 UP3  plan-4   C33   0.020
 UP3  plan-4   O13   0.020
 UP3  plan-4   O23   0.020
 UP3  plan-5   C15   0.020
 UP3  plan-5   C14   0.020
 UP3  plan-5   N23   0.020
 UP3  plan-5   C13   0.020
 UP3  plan-5   C51   0.020
 UP3  plan-5   C12   0.020
 UP3  plan-5   C81   0.020
 UP3  plan-5   C11   0.020
 UP3  plan-5   C10   0.020
 UP3  plan-5   HN23  0.020
 UP3  plan-6   C10   0.020
 UP3  plan-6   C6    0.020
 UP3  plan-6   N22   0.020
 UP3  plan-6   C7    0.020
 UP3  plan-6   C7A   0.020
 UP3  plan-6   C8    0.020
 UP3  plan-6   C41   0.020
 UP3  plan-6   C9    0.020
 UP3  plan-6   C5    0.020
 UP3  plan-7   C20   0.020
 UP3  plan-7   C1    0.020
 UP3  plan-7   C5    0.020
 UP3  plan-7   C4    0.020
 UP3  plan-7   N21   0.020
 UP3  plan-7   C3    0.020
 UP3  plan-7   C2    0.020
 UP3  plan-7   C2A   0.020
 UP3  plan-7   C31   0.020
 UP3  plan-7   HN21  0.020
 UP3  plan-8   O2R   0.020
 UP3  plan-8   C63   0.020
 UP3  plan-8   O1R   0.020
 UP3  plan-8   C62   0.020
 UP3  plan-9   C86   0.020
 UP3  plan-9   C87   0.020
 UP3  plan-9   O1Q   0.020
 UP3  plan-9   O2Q   0.020
 UP3  plan-10  C52   0.020
 UP3  plan-10  C53   0.020
 UP3  plan-10  O2M   0.020
 UP3  plan-10  O1M   0.020
 UP3  plan-11  C81   0.020
 UP3  plan-11  C82   0.020
 UP3  plan-11  O1L   0.020
 UP3  plan-11  O2L   0.020
 UP3  plan-12  C7A   0.020
 UP3  plan-12  C7B   0.020
 UP3  plan-12  O17   0.020
 UP3  plan-12  O27   0.020

