# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 31 15:59:18 2022
#   Inital geometry file: a 259 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(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
 UP2  UP2  '3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid'  ligand  96  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_UP2
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
 UP2  O2R   O  O      0  -0.625   3.9623  14.2888   1.7643
 UP2  C63   C  C      0   0.402   4.6215  14.4741   2.8096
 UP2  O1R   O  OC    -1  -0.608   4.2809  14.1462   3.9648
 UP2  C62   C  CH2    0  -0.567   5.9694  15.2007   2.6390
 UP2  C61   C  CH2    0  -0.523   6.9488  15.0896   3.8063
 UP2  C18   C  CR5    0  -0.034   8.2259  15.8367   3.5775
 UP2  C19   C  CR5    0   0.284   9.3559  15.3568   2.9506
 UP2  N24   N  NR15   0  -0.713  10.2820  16.3525   2.9154
 UP2  C20   C  CH2    0  -0.625   9.6881  13.9981   2.4178
 UP2  C1    C  CR5    0   0.296  10.9158  13.4457   3.0637
 UP2  C17   C  CR5    0   0.004   8.4944  17.1969   3.9250
 UP2  C86   C  CH2    0  -0.735   7.5743  18.1375   4.6257
 UP2  C87   C  C      0   0.415   6.6837  19.0456   3.7390
 UP2  O1Q   O  O      0  -0.600   6.8161  18.9777   2.5022
 UP2  O2Q   O  OC    -1  -0.624   5.9006  19.7905   4.3651
 UP2  C16   C  CR5    0   0.256   9.7759  17.4758   3.4998
 UP2  C15   C  CH2    0  -0.600  10.5512  18.7475   3.6003
 UP2  C14   C  CR5    0   0.275  11.6502  18.7353   4.6230
 UP2  N23   N  NR15   0  -0.691  11.6579  17.8522   5.6636
 UP2  C13   C  CR5    0  -0.034  12.7658  19.5328   4.7493
 UP2  C51   C  CH2    0  -0.519  13.1700  20.6598   3.8500
 UP2  C52   C  CH2    0  -0.548  12.8891  22.0541   4.4197
 UP2  C53   C  C      0   0.407  11.3929  22.3722   4.5876
 UP2  O2M   O  O      0  -0.617  11.0177  22.8052   5.6968
 UP2  O1M   O  OC    -1  -0.615  10.6739  22.1926   3.5802
 UP2  C12   C  CR5    0   0.006  13.4739  19.0915   5.9113
 UP2  C81   C  CH2    0  -0.727  14.7303  19.6692   6.4786
 UP2  C82   C  C      0   0.412  16.0772  19.3178   5.7944
 UP2  O1L   O  OC    -1  -0.624  17.0945  19.5777   6.4719
 UP2  O2L   O  O      0  -0.595  16.0578  18.8485   4.6411
 UP2  C11   C  CR5    0   0.289  12.7549  18.0484   6.4503
 UP2  C10   C  CH2    0  -0.598  13.0051  17.2406   7.6894
 UP2  C6    C  CR5    0   0.256  12.4361  15.8573   7.6804
 UP2  N22   N  NR15   0  -0.723  12.8860  14.8867   6.8328
 UP2  C7    C  CR5    0   0.006  11.4569  15.3115   8.4832
 UP2  C7A   C  CH2    0  -0.736  10.6836  16.0225   9.5425
 UP2  C7B   C  C      0   0.415  11.2996  16.0844  10.9647
 UP2  O17   O  OC    -1  -0.625  10.6378  16.7429  11.7948
 UP2  O27   O  O      0  -0.598  12.3744  15.4908  11.1753
 UP2  C8    C  CR5    0  -0.039  11.3123  13.9456   8.0894
 UP2  C41   C  CH2    0  -0.520  10.3861  12.9388   8.6992
 UP2  C42   C  CH2    0  -0.570  11.0282  12.1394   9.8320
 UP2  C43   C  C      0   0.403  10.1107  11.1519  10.5782
 UP2  O28   O  OC    -1  -0.607   8.8823  11.2257  10.3684
 UP2  O18   O  O      0  -0.626  10.6812  10.3589  11.3578
 UP2  C9    C  CR5    0   0.284  12.2149  13.7240   7.0700
 UP2  C5    C  CH2    0  -0.635  12.4383  12.4983   6.2364
 UP2  C4    C  CR5    0   0.302  12.1744  12.7687   4.7903
 UP2  N21   N  NR15   0  -0.675  10.9273  13.1449   4.3919
 UP2  C3    C  CR5    0  -0.042  12.9985  12.8249   3.6883
 UP2  C2    C  CR5    0  -0.004  12.1938  13.2702   2.5866
 UP2  C2A   C  CH2    0  -0.728  12.6515  13.5602   1.1972
 UP2  C2B   C  C      0   0.451  13.0961  15.0144   0.9032
 UP2  O12   O  O      0  -0.598  13.7675  15.1790  -0.1289
 UP2  O22   O  OC    -1  -0.592  12.7309  15.9215   1.6901
 UP2  C31   C  CH2    0  -0.532  14.4525  12.4497   3.6396
 UP2  C32   C  CH2    0  -0.542  15.3900  13.2774   4.5321
 UP2  C33   C  C      0   0.437  15.3879  14.7564   4.1427
 UP2  O13   O  O      0  -0.591  14.7075  15.5380   4.8557
 UP2  O23   O  OC    -1  -0.596  16.0373  15.0763   3.1319
 UP2  H621  H  HCH2   0   0.204   6.4539  14.8400   1.7257
 UP2  H622  H  HCH2   0   0.218   5.7653  16.2609   2.4479
 UP2  H611  H  HCH2   0   0.211   6.4665  15.4559   4.7160
 UP2  H612  H  HCH2   0   0.206   7.1615  14.0325   3.9953
 UP2  H24   H  HNR5   0   0.414  11.2243  16.2263   2.5166
 UP2  H201  H  HCH2   0   0.251   8.8317  13.3369   2.5787
 UP2  H202  H  HCH2   0   0.249   9.8414  14.0270   1.3349
 UP2  H21   H  HNR5   0   0.386  10.1367  13.2384   5.0098
 UP2  H861  H  HCH2   0   0.227   6.9096  17.5812   5.2959
 UP2  H862  H  HCH2   0   0.225   8.1410  18.7985   5.2916
 UP2  H151  H  HCH2   0   0.241  10.9856  19.0035   2.6283
 UP2  H152  H  HCH2   0   0.248   9.8510  19.5583   3.8141
 UP2  H23   H  HNR5   0   0.390  10.9670  17.1322   5.8083
 UP2  H511  H  HCH2   0   0.215  14.2395  20.5741   3.6417
 UP2  H512  H  HCH2   0   0.209  12.6642  20.5708   2.8855
 UP2  H521  H  HCH2   0   0.196  13.4094  22.1768   5.3725
 UP2  H522  H  HCH2   0   0.206  13.3211  22.7970   3.7374
 UP2  H811  H  HCH2   0   0.232  14.6641  20.7640   6.4710
 UP2  H812  H  HCH2   0   0.223  14.8148  19.4092   7.5376
 UP2  H101  H  HCH2   0   0.244  14.0856  17.2018   7.8595
 UP2  H102  H  HCH2   0   0.246  12.5981  17.7601   8.5631
 UP2  H22   H  HNR5   0   0.418  13.5887  15.0408   6.0860
 UP2  H7A1  H  HCH2   0   0.223  10.4788  17.0528   9.2321
 UP2  H7A2  H  HCH2   0   0.230   9.6918  15.5664   9.6424
 UP2  H411  H  HCH2   0   0.211   9.4988  13.4494   9.0807
 UP2  H412  H  HCH2   0   0.206  10.0175  12.2496   7.9330
 UP2  H421  H  HCH2   0   0.206  11.8949  11.5929   9.4447
 UP2  H422  H  HCH2   0   0.218  11.4457  12.8393  10.5651
 UP2  H51C  H  HCH2   0   0.253  13.4534  12.1117   6.3535
 UP2  H52C  H  HCH2   0   0.256  11.7797  11.7064   6.6061
 UP2  H311  H  HCH2   0   0.224  14.5738  11.3952   3.9080
 UP2  H312  H  HCH2   0   0.225  14.8071  12.5294   2.6092
 UP2  H2A1  H  HCH2   0   0.228  13.4692  12.8933   0.9110
 UP2  H2A2  H  HCH2   0   0.240  11.8483  13.3351   0.4851
 UP2  H321  H  HCH2   0   0.207  15.1107  13.1521   5.5797
 UP2  H322  H  HCH2   0   0.213  16.4007  12.8729   4.4233

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
 UP2  O2R  C63   deloc     1.250  0.020  1.250
 UP2  C63  O1R   deloc     1.248  0.020  1.248
 UP2  C63  C62   single    1.541  0.020  1.541
 UP2  C62  C61   single    1.528  0.020  1.528
 UP2  C61  C18   single    1.497  0.020  1.497
 UP2  C18  C19   aromatic  1.378  0.020  1.378
 UP2  C18  C17   aromatic  1.429  0.020  1.429
 UP2  C19  N24   aromatic  1.360  0.020  1.360
 UP2  C19  C20   single    1.497  0.020  1.497
 UP2  N24  C16   aromatic  1.364  0.020  1.364
 UP2  C20  C1    single    1.493  0.020  1.493
 UP2  C1   N21   aromatic  1.362  0.020  1.362
 UP2  C1   C2    aromatic  1.375  0.020  1.375
 UP2  C17  C86   single    1.491  0.020  1.491
 UP2  C17  C16   aromatic  1.379  0.020  1.379
 UP2  C86  C87   single    1.551  0.020  1.551
 UP2  C87  O1Q   deloc     1.246  0.020  1.246
 UP2  C87  O2Q   deloc     1.249  0.020  1.249
 UP2  C16  C15   single    1.493  0.020  1.493
 UP2  C15  C14   single    1.501  0.020  1.501
 UP2  C14  N23   aromatic  1.365  0.020  1.365
 UP2  C14  C13   aromatic  1.377  0.020  1.377
 UP2  N23  C11   aromatic  1.364  0.020  1.364
 UP2  C13  C51   single    1.497  0.020  1.497
 UP2  C13  C12   aromatic  1.431  0.020  1.431
 UP2  C51  C52   single    1.532  0.020  1.532
 UP2  C52  C53   single    1.539  0.020  1.539
 UP2  C53  O2M   deloc     1.248  0.020  1.248
 UP2  C53  O1M   deloc     1.251  0.020  1.251
 UP2  C12  C81   single    1.495  0.020  1.495
 UP2  C12  C11   aromatic  1.377  0.020  1.377
 UP2  C81  C82   single    1.551  0.020  1.551
 UP2  C82  O1L   deloc     1.250  0.020  1.250
 UP2  C82  O2L   deloc     1.245  0.020  1.245
 UP2  C11  C10   single    1.500  0.020  1.500
 UP2  C10  C6    single    1.496  0.020  1.496
 UP2  C6   N22   aromatic  1.365  0.020  1.365
 UP2  C6   C7    aromatic  1.379  0.020  1.379
 UP2  N22  C9    aromatic  1.363  0.020  1.363
 UP2  C7   C7A   single    1.492  0.020  1.492
 UP2  C7   C8    aromatic  1.429  0.020  1.429
 UP2  C7A  C7B   single    1.551  0.020  1.551
 UP2  C7B  O17   deloc     1.249  0.020  1.249
 UP2  C7B  O27   deloc     1.246  0.020  1.246
 UP2  C8   C41   single    1.498  0.020  1.498
 UP2  C8   C9    aromatic  1.379  0.020  1.379
 UP2  C41  C42   single    1.528  0.020  1.528
 UP2  C42  C43   single    1.541  0.020  1.541
 UP2  C43  O28   deloc     1.248  0.020  1.248
 UP2  C43  O18   deloc     1.250  0.020  1.250
 UP2  C9   C5    single    1.499  0.020  1.499
 UP2  C5   C4    single    1.495  0.020  1.495
 UP2  C4   N21   aromatic  1.362  0.020  1.362
 UP2  C4   C3    aromatic  1.377  0.020  1.377
 UP2  C3   C2    aromatic  1.435  0.020  1.435
 UP2  C3   C31   single    1.502  0.020  1.502
 UP2  C2   C2A   single    1.491  0.020  1.491
 UP2  C2A  C2B   single    1.549  0.020  1.549
 UP2  C2B  O12   deloc     1.242  0.020  1.242
 UP2  C2B  O22   deloc     1.255  0.020  1.255
 UP2  C31  C32   single    1.536  0.020  1.536
 UP2  C32  C33   single    1.529  0.020  1.529
 UP2  C33  O13   deloc     1.258  0.020  1.258
 UP2  C33  O23   deloc     1.243  0.020  1.243
 UP2  C62  H621  single    0.970  0.020  1.090
 UP2  C62  H622  single    0.970  0.020  1.090
 UP2  C61  H611  single    0.970  0.020  1.090
 UP2  C61  H612  single    0.970  0.020  1.090
 UP2  N24  H24   single    0.860  0.020  1.020
 UP2  C20  H201  single    0.970  0.020  1.090
 UP2  C20  H202  single    0.970  0.020  1.090
 UP2  N21  H21   single    0.860  0.020  1.020
 UP2  C86  H861  single    0.970  0.020  1.090
 UP2  C86  H862  single    0.970  0.020  1.090
 UP2  C15  H151  single    0.970  0.020  1.090
 UP2  C15  H152  single    0.970  0.020  1.090
 UP2  N23  H23   single    0.860  0.020  1.020
 UP2  C51  H511  single    0.970  0.020  1.090
 UP2  C51  H512  single    0.970  0.020  1.090
 UP2  C52  H521  single    0.970  0.020  1.090
 UP2  C52  H522  single    0.970  0.020  1.090
 UP2  C81  H811  single    0.970  0.020  1.090
 UP2  C81  H812  single    0.970  0.020  1.090
 UP2  C10  H101  single    0.970  0.020  1.090
 UP2  C10  H102  single    0.970  0.020  1.090
 UP2  N22  H22   single    0.860  0.020  1.020
 UP2  C7A  H7A1  single    0.970  0.020  1.090
 UP2  C7A  H7A2  single    0.970  0.020  1.090
 UP2  C41  H411  single    0.970  0.020  1.090
 UP2  C41  H412  single    0.970  0.020  1.090
 UP2  C42  H421  single    0.970  0.020  1.090
 UP2  C42  H422  single    0.970  0.020  1.090
 UP2  C5   H51C  single    0.970  0.020  1.090
 UP2  C5   H52C  single    0.970  0.020  1.090
 UP2  C31  H311  single    0.970  0.020  1.090
 UP2  C31  H312  single    0.970  0.020  1.090
 UP2  C2A  H2A1  single    0.970  0.020  1.090
 UP2  C2A  H2A2  single    0.970  0.020  1.090
 UP2  C32  H321  single    0.970  0.020  1.090
 UP2  C32  H322  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
 UP2  C62   C63  O1R   117.71  3.000
 UP2  C62   C63  O2R   116.03  3.000
 UP2  O1R   C63  O2R   126.25  3.000
 UP2  H622  C62  H621  104.80  3.000
 UP2  H622  C62  C61   108.83  3.000
 UP2  H621  C62  C61   109.25  3.000
 UP2  H622  C62  C63   108.21  3.000
 UP2  H621  C62  C63   108.91  3.000
 UP2  C61   C62  C63   116.23  3.000
 UP2  H612  C61  H611  105.40  3.000
 UP2  H612  C61  C18   110.03  3.000
 UP2  H611  C61  C18   109.66  3.000
 UP2  H612  C61  C62   109.07  3.000
 UP2  H611  C61  C62   109.19  3.000
 UP2  C18   C61  C62   113.19  3.000
 UP2  C17   C18  C19   106.73  3.000
 UP2  C17   C18  C61   126.72  3.000
 UP2  C19   C18  C61   126.51  3.000
 UP2  C20   C19  N24   120.27  3.000
 UP2  C20   C19  C18   131.29  3.000
 UP2  N24   C19  C18   108.36  3.000
 UP2  H24   N24  C16   127.29  3.000
 UP2  H24   N24  C19   122.87  3.000
 UP2  C16   N24  C19   109.83  3.000
 UP2  H202  C20  H201  105.74  3.000
 UP2  H202  C20  C1    108.83  3.000
 UP2  H201  C20  C1    110.88  3.000
 UP2  H202  C20  C19   111.07  3.000
 UP2  H201  C20  C19   108.82  3.000
 UP2  C1    C20  C19   111.37  3.000
 UP2  C2    C1   N21   107.59  3.000
 UP2  C2    C1   C20   131.39  3.000
 UP2  N21   C1   C20   120.70  3.000
 UP2  C16   C17  C86   126.23  3.000
 UP2  C16   C17  C18   106.98  3.000
 UP2  C86   C17  C18   126.78  3.000
 UP2  H862  C86  H861  104.38  3.000
 UP2  H862  C86  C87   106.93  3.000
 UP2  H861  C86  C87   107.38  3.000
 UP2  H862  C86  C17   110.30  3.000
 UP2  H861  C86  C17   109.97  3.000
 UP2  C87   C86  C17   117.08  3.000
 UP2  O2Q   C87  O1Q   126.64  3.000
 UP2  O2Q   C87  C86   115.01  3.000
 UP2  O1Q   C87  C86   118.35  3.000
 UP2  C15   C16  C17   129.37  3.000
 UP2  C15   C16  N24   122.53  3.000
 UP2  C17   C16  N24   108.09  3.000
 UP2  H152  C15  H151  104.74  3.000
 UP2  H152  C15  C14   109.99  3.000
 UP2  H151  C15  C14   108.43  3.000
 UP2  H152  C15  C16   108.21  3.000
 UP2  H151  C15  C16   110.21  3.000
 UP2  C14   C15  C16   114.78  3.000
 UP2  C13   C14  N23   107.47  3.000
 UP2  C13   C14  C15   130.60  3.000
 UP2  N23   C14  C15   121.93  3.000
 UP2  H23   N23  C11   124.82  3.000
 UP2  H23   N23  C14   124.58  3.000
 UP2  C11   N23  C14   110.56  3.000
 UP2  C12   C13  C51   125.90  3.000
 UP2  C12   C13  C14   107.27  3.000
 UP2  C51   C13  C14   126.83  3.000
 UP2  H512  C51  H511  106.16  3.000
 UP2  H512  C51  C52   108.51  3.000
 UP2  H511  C51  C52   108.76  3.000
 UP2  H512  C51  C13   110.11  3.000
 UP2  H511  C51  C13   108.64  3.000
 UP2  C52   C51  C13   114.34  3.000
 UP2  H522  C52  H521  106.19  3.000
 UP2  H522  C52  C53   108.10  3.000
 UP2  H521  C52  C53   110.16  3.000
 UP2  H522  C52  C51   108.23  3.000
 UP2  H521  C52  C51   109.83  3.000
 UP2  C53   C52  C51   114.01  3.000
 UP2  O1M   C53  O2M   126.35  3.000
 UP2  O1M   C53  C52   116.19  3.000
 UP2  O2M   C53  C52   117.45  3.000
 UP2  C11   C12  C81   125.68  3.000
 UP2  C11   C12  C13   107.05  3.000
 UP2  C81   C12  C13   127.24  3.000
 UP2  H812  C81  H811  104.39  3.000
 UP2  H812  C81  C82   107.83  3.000
 UP2  H811  C81  C82   105.99  3.000
 UP2  H812  C81  C12   109.91  3.000
 UP2  H811  C81  C12   109.41  3.000
 UP2  C82   C81  C12   118.36  3.000
 UP2  O2L   C82  O1L   126.39  3.000
 UP2  O2L   C82  C81   118.71  3.000
 UP2  O1L   C82  C81   114.88  3.000
 UP2  C10   C11  C12   130.11  3.000
 UP2  C10   C11  N23   122.20  3.000
 UP2  C12   C11  N23   107.65  3.000
 UP2  H102  C10  H101  105.05  3.000
 UP2  H102  C10  C6    107.59  3.000
 UP2  H101  C10  C6    110.10  3.000
 UP2  H102  C10  C11   109.98  3.000
 UP2  H101  C10  C11   108.18  3.000
 UP2  C6    C10  C11   115.44  3.000
 UP2  C7    C6   N22   108.31  3.000
 UP2  C7    C6   C10   129.25  3.000
 UP2  N22   C6   C10   122.41  3.000
 UP2  H22   N22  C9    125.85  3.000
 UP2  H22   N22  C6    124.40  3.000
 UP2  C9    N22  C6    109.64  3.000
 UP2  C8    C7   C7A   126.78  3.000
 UP2  C8    C7   C6    106.84  3.000
 UP2  C7A   C7   C6    126.36  3.000
 UP2  H7A2  C7A  H7A1  104.36  3.000
 UP2  H7A2  C7A  C7B   107.00  3.000
 UP2  H7A1  C7A  C7B   107.25  3.000
 UP2  H7A2  C7A  C7    109.60  3.000
 UP2  H7A1  C7A  C7    110.12  3.000
 UP2  C7B   C7A  C7    117.66  3.000
 UP2  O27   C7B  O17   126.58  3.000
 UP2  O27   C7B  C7A   118.59  3.000
 UP2  O17   C7B  C7A   114.83  3.000
 UP2  C9    C8   C41   126.69  3.000
 UP2  C9    C8   C7    106.92  3.000
 UP2  C41   C8   C7    126.37  3.000
 UP2  H412  C41  H411  105.38  3.000
 UP2  H412  C41  C42   109.34  3.000
 UP2  H411  C41  C42   109.09  3.000
 UP2  H412  C41  C8    110.27  3.000
 UP2  H411  C41  C8    109.28  3.000
 UP2  C42   C41  C8    113.18  3.000
 UP2  H422  C42  H421  104.70  3.000
 UP2  H422  C42  C43   108.19  3.000
 UP2  H421  C42  C43   108.82  3.000
 UP2  H422  C42  C41   108.77  3.000
 UP2  H421  C42  C41   109.36  3.000
 UP2  C43   C42  C41   116.37  3.000
 UP2  O18   C43  O28   126.26  3.000
 UP2  O18   C43  C42   115.91  3.000
 UP2  O28   C43  C42   117.82  3.000
 UP2  C5    C9   C8    129.78  3.000
 UP2  C5    C9   N22   121.82  3.000
 UP2  C8    C9   N22   108.28  3.000
 UP2  H52C  C5   H51C  105.48  3.000
 UP2  H52C  C5   C4    110.58  3.000
 UP2  H51C  C5   C4    109.37  3.000
 UP2  H52C  C5   C9    108.31  3.000
 UP2  H51C  C5   C9    111.61  3.000
 UP2  C4    C5   C9    111.33  3.000
 UP2  C3    C4   N21   107.61  3.000
 UP2  C3    C4   C5    132.53  3.000
 UP2  N21   C4   C5    119.64  3.000
 UP2  H21   N21  C4    124.37  3.000
 UP2  H21   N21  C1    124.81  3.000
 UP2  C4    N21  C1    110.73  3.000
 UP2  C31   C3   C2    126.53  3.000
 UP2  C31   C3   C4    126.50  3.000
 UP2  C2    C3   C4    106.94  3.000
 UP2  C2A   C2   C3    127.11  3.000
 UP2  C2A   C2   C1    125.70  3.000
 UP2  C3    C2   C1    107.12  3.000
 UP2  H2A2  C2A  H2A1  104.63  3.000
 UP2  H2A2  C2A  C2B   106.24  3.000
 UP2  H2A1  C2A  C2B   107.96  3.000
 UP2  H2A2  C2A  C2    109.88  3.000
 UP2  H2A1  C2A  C2    110.78  3.000
 UP2  C2B   C2A  C2    116.59  3.000
 UP2  O22   C2B  O12   125.62  3.000
 UP2  O22   C2B  C2A   118.43  3.000
 UP2  O12   C2B  C2A   115.93  3.000
 UP2  H312  C31  H311  105.40  3.000
 UP2  H312  C31  C32   108.09  3.000
 UP2  H311  C31  C32   107.99  3.000
 UP2  H312  C31  C3    109.05  3.000
 UP2  H311  C31  C3    109.87  3.000
 UP2  C32   C31  C3    115.92  3.000
 UP2  H322  C32  H321  106.83  3.000
 UP2  H322  C32  C33   109.48  3.000
 UP2  H321  C32  C33   110.80  3.000
 UP2  H322  C32  C31   107.86  3.000
 UP2  H321  C32  C31   109.85  3.000
 UP2  C33   C32  C31   111.85  3.000
 UP2  O23   C33  O13   125.70  3.000
 UP2  O23   C33  C32   117.07  3.000
 UP2  O13   C33  C32   117.21  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
 UP2  CONST_01  C16  N24  C19  C18     0.00   0.0  0
 UP2  CONST_02  N24  C16  C17  C18     0.00   0.0  0
 UP2  CONST_03  C16  C17  C18  C19     0.00   0.0  0
 UP2  CONST_04  C17  C16  N24  C19     0.00   0.0  0
 UP2  CONST_05  C17  C18  C19  N24     0.00   0.0  0
 UP2  CONST_06  C3   C4   N21  C1      0.00   0.0  0
 UP2  CONST_07  C4   C3   C2   C1      0.00   0.0  0
 UP2  CONST_08  C12  C11  N23  C14     0.00   0.0  0
 UP2  CONST_09  C11  C12  C13  C14     0.00   0.0  0
 UP2  CONST_10  C12  C13  C14  N23     0.00   0.0  0
 UP2  CONST_11  C13  C12  C11  N23     0.00   0.0  0
 UP2  CONST_12  C11  N23  C14  C13     0.00   0.0  0
 UP2  CONST_13  C8   C9   N22  C6      0.00   0.0  0
 UP2  CONST_14  C9   C8   C7   C6      0.00   0.0  0
 UP2  CONST_15  C8   C7   C6   N22     0.00   0.0  0
 UP2  CONST_16  C7   C8   C9   N22     0.00   0.0  0
 UP2  CONST_17  C9   N22  C6   C7      0.00   0.0  0
 UP2  CONST_18  C2   C1   N21  C4      0.00   0.0  0
 UP2  CONST_19  C3   C2   C1   N21     0.00   0.0  0
 UP2  CONST_20  C2   C3   C4   N21     0.00   0.0  0
 UP2  CONST_21  N24  C19  C18  C61   180.00   0.0  0
 UP2  CONST_22  C20  C19  C18  C61     0.00   0.0  0
 UP2  CONST_23  C16  C17  C18  C61   180.00   0.0  0
 UP2  CONST_24  C86  C17  C18  C19   180.00   0.0  0
 UP2  CONST_25  C86  C17  C16  N24   180.00   0.0  0
 UP2  CONST_26  C2A  C2   C1   C20     0.00   0.0  0
 UP2  CONST_27  C31  C3   C2   C1    180.00   0.0  0
 UP2  CONST_28  C15  C16  C17  C86     0.00   0.0  0
 UP2  CONST_29  C51  C13  C14  C15     0.00   0.0  0
 UP2  CONST_30  C81  C12  C13  C14   180.00   0.0  0
 UP2  CONST_31  C51  C13  C14  N23   180.00   0.0  0
 UP2  CONST_32  C81  C12  C11  N23   180.00   0.0  0
 UP2  CONST_33  C11  C12  C13  C51   180.00   0.0  0
 UP2  CONST_34  C10  C11  C12  C81     0.00   0.0  0
 UP2  CONST_35  C7A  C7   C6   C10     0.00   0.0  0
 UP2  CONST_36  C41  C8   C7   C6    180.00   0.0  0
 UP2  CONST_37  C7A  C7   C6   N22   180.00   0.0  0
 UP2  CONST_38  C41  C8   C9   N22   180.00   0.0  0
 UP2  CONST_39  C9   C8   C7   C7A   180.00   0.0  0
 UP2  CONST_40  C5   C9   C8   C41     0.00   0.0  0
 UP2  CONST_41  C31  C3   C4   C5      0.00   0.0  0
 UP2  CONST_42  C2A  C2   C3   C4    180.00   0.0  0
 UP2  CONST_43  C2A  C2   C1   N21   180.00   0.0  0
 UP2  CONST_44  C31  C3   C4   N21   180.00   0.0  0
 UP2  CONST_45  H24  N24  C19  C18   180.00   0.0  0
 UP2  CONST_46  H21  N21  C1   C20     0.00   0.0  0
 UP2  CONST_47  H23  N23  C14  C15     0.00   0.0  0
 UP2  CONST_48  H22  N22  C6   C10     0.00   0.0  0
 UP2  Var_01    C1   C20  C19  C18  -121.51  30.0  1
 UP2  Var_02    N21  C1   C20  C19    65.60  30.0  1
 UP2  Var_03    C14  C15  C16  N24   -73.94  30.0  1
 UP2  Var_04    N23  C14  C15  C16   -21.17  30.0  1
 UP2  Var_05    C6   C10  C11  N23    28.52  30.0  1
 UP2  Var_06    N22  C6   C10  C11    66.39  30.0  1
 UP2  Var_07    C4   C5   C9   N22   -57.31  30.0  1
 UP2  Var_08    N21  C4   C5   C9    -62.04  30.0  1
 UP2  Var_09    C19  C18  C61  C62   -87.60  30.0  2
 UP2  Var_10    C87  C86  C17  C18   -93.04  30.0  2
 UP2  Var_11    C2B  C2A  C2   C1     86.18  30.0  2
 UP2  Var_12    C52  C51  C13  C14   103.12  30.0  2
 UP2  Var_13    C82  C81  C12  C13   -77.97  30.0  2
 UP2  Var_14    C7B  C7A  C7   C6    -86.85  30.0  2
 UP2  Var_15    C42  C41  C8   C7    -91.54  30.0  2
 UP2  Var_16    C32  C31  C3   C4    -62.15  30.0  2
 UP2  Var_17    C18  C61  C62  C63  -179.13  30.0  3
 UP2  Var_18    O1Q  C87  C86  C17    -2.52  30.0  3
 UP2  Var_19    C53  C52  C51  C13   -65.88  30.0  3
 UP2  Var_20    O1L  C82  C81  C12  -164.87  30.0  3
 UP2  Var_21    O17  C7B  C7A  C7    176.92  30.0  3
 UP2  Var_22    C43  C42  C41  C8    175.83  30.0  3
 UP2  Var_23    C33  C32  C31  C3    -61.58  30.0  3
 UP2  Var_24    O12  C2B  C2A  C2    163.23  30.0  3
 UP2  Var_25    C61  C62  C63  O2R  -163.43  30.0  3
 UP2  Var_26    O2M  C53  C52  C51   129.31  30.0  3
 UP2  Var_27    O28  C43  C42  C41   -11.56  30.0  3
 UP2  Var_28    O13  C33  C32  C31   101.44  30.0  3

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
 UP2  plan-1   C61  0.020
 UP2  plan-1   C18  0.020
 UP2  plan-1   C19  0.020
 UP2  plan-1   N24  0.020
 UP2  plan-1   C20  0.020
 UP2  plan-1   C17  0.020
 UP2  plan-1   C86  0.020
 UP2  plan-1   C16  0.020
 UP2  plan-1   C15  0.020
 UP2  plan-1   H24  0.020
 UP2  plan-2   C42  0.020
 UP2  plan-2   C43  0.020
 UP2  plan-2   O28  0.020
 UP2  plan-2   O18  0.020
 UP2  plan-3   C2A  0.020
 UP2  plan-3   C2B  0.020
 UP2  plan-3   O12  0.020
 UP2  plan-3   O22  0.020
 UP2  plan-4   C32  0.020
 UP2  plan-4   C33  0.020
 UP2  plan-4   O13  0.020
 UP2  plan-4   O23  0.020
 UP2  plan-5   C20  0.020
 UP2  plan-5   C1   0.020
 UP2  plan-5   C5   0.020
 UP2  plan-5   C4   0.020
 UP2  plan-5   N21  0.020
 UP2  plan-5   C3   0.020
 UP2  plan-5   C2   0.020
 UP2  plan-5   C2A  0.020
 UP2  plan-5   C31  0.020
 UP2  plan-5   H21  0.020
 UP2  plan-6   C15  0.020
 UP2  plan-6   C14  0.020
 UP2  plan-6   N23  0.020
 UP2  plan-6   C13  0.020
 UP2  plan-6   C51  0.020
 UP2  plan-6   C12  0.020
 UP2  plan-6   C81  0.020
 UP2  plan-6   C11  0.020
 UP2  plan-6   C10  0.020
 UP2  plan-6   H23  0.020
 UP2  plan-7   C10  0.020
 UP2  plan-7   C6   0.020
 UP2  plan-7   N22  0.020
 UP2  plan-7   C7   0.020
 UP2  plan-7   C7A  0.020
 UP2  plan-7   C8   0.020
 UP2  plan-7   C41  0.020
 UP2  plan-7   C9   0.020
 UP2  plan-7   C5   0.020
 UP2  plan-7   H22  0.020
 UP2  plan-8   O2R  0.020
 UP2  plan-8   C63  0.020
 UP2  plan-8   O1R  0.020
 UP2  plan-8   C62  0.020
 UP2  plan-9   C86  0.020
 UP2  plan-9   C87  0.020
 UP2  plan-9   O1Q  0.020
 UP2  plan-9   O2Q  0.020
 UP2  plan-10  C52  0.020
 UP2  plan-10  C53  0.020
 UP2  plan-10  O2M  0.020
 UP2  plan-10  O1M  0.020
 UP2  plan-11  C81  0.020
 UP2  plan-11  C82  0.020
 UP2  plan-11  O1L  0.020
 UP2  plan-11  O2L  0.020
 UP2  plan-12  C7A  0.020
 UP2  plan-12  C7B  0.020
 UP2  plan-12  O17  0.020
 UP2  plan-12  O27  0.020

