# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 22:03:35 2021
#   Inital geometry file: a 202 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)NC1(CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45
#
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
 OPJ  OPJ  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate'  ligand  87  44  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OPJ
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
 OPJ  C13   C  CR6   0   0.160  74.1048  54.8782  14.9456
 OPJ  C15   C  CR16  0  -0.231  74.2900  52.4683  14.9352
 OPJ  C17   C  CR16  0  -0.244  75.2712  53.7296  16.7264
 OPJ  C22   C  CR15  0   0.011  75.3657  60.1365  18.7330
 OPJ  C24   C  CR16  0  -0.326  70.0496  60.6702  19.7675
 OPJ  C26   C  CR16  0  -0.299  70.1552  58.2791  19.8195
 OPJ  C28   C  C     0   0.761  70.1472  52.8435  14.0380
 OPJ  C02   C  CH1   0  -0.117  71.0968  58.8857  16.8884
 OPJ  C03   C  CH2   0  -0.483  70.8654  58.7376  15.3868
 OPJ  C04   C  CH2   0  -0.519  69.8383  59.4020  17.5950
 OPJ  C05   C  CH1   0   0.083  72.0309  58.1198  14.6193
 OPJ  C06   C  CH1   0  -0.121  72.3623  56.6900  15.0595
 OPJ  C08   C  C     0   0.591  70.4708  55.3120  15.8552
 OPJ  C09   C  CT    0  -0.025  69.1701  54.6467  15.3886
 OPJ  C11   C  CH2   0  -0.521  73.6045  56.1552  14.3357
 OPJ  C14   C  CR16  0  -0.301  73.8443  53.6480  14.3538
 OPJ  C16   C  CR16  0  -0.278  75.0078  52.5052  16.1217
 OPJ  C18   C  CR16  0  -0.304  74.8203  54.9040  16.1425
 OPJ  C23   C  CR6   0   0.158  70.0123  59.4574  19.0870
 OPJ  C25   C  CR16  0  -0.236  70.2146  60.7091  21.1469
 OPJ  C31   C  CH3   0  -0.421  70.9369  51.2139  12.5403
 OPJ  C32   C  CH2   0  -0.201  76.3755  61.1899  18.3194
 OPJ  C34   C  C     0   0.326  75.7221  61.8749  20.3970
 OPJ  C35   C  C     0  -0.419  75.2157  60.4195  20.2358
 OPJ  C37   C  CH2   0  -0.184  73.4516  61.9572  20.6845
 OPJ  C38   C  CH2   0  -0.468  73.8042  60.4839  20.8201
 OPJ  C39   C  CH2   0  -0.422  68.4796  53.7918  16.4552
 OPJ  C40   C  CH2   0  -0.449  67.0453  53.6648  15.9400
 OPJ  C41   C  CH2   0  -0.443  66.7589  54.9923  15.2052
 OPJ  C42   C  CH2   0  -0.475  68.1055  55.7343  15.1514
 OPJ  C43   C  CR16  0  -0.241  70.3297  58.3134  21.1950
 OPJ  C44   C  CR16  0  -0.268  70.3571  59.5310  21.8650
 OPJ  N01   N  NH1   0  -0.654  72.2202  59.7528  17.1741
 OPJ  N07   N  NH1   0  -0.623  71.2292  55.8133  14.8669
 OPJ  N27   N  NH1   0  -0.695  69.3508  53.9295  14.1413
 OPJ  O10   O  OH1   0  -0.679  71.7496  58.0682  13.2349
 OPJ  O12   O  O     0  -0.481  70.7193  55.4520  17.0432
 OPJ  O20   O  O     0  -0.507  73.6004  58.1939  18.0969
 OPJ  O21   O  O2    0  -0.494  74.1625  60.3776  18.0101
 OPJ  O29   O  O2    0  -0.481  70.1363  52.3637  12.7906
 OPJ  O30   O  O     0  -0.493  70.7979  52.3711  14.9431
 OPJ  O33   O  O     0  -0.502  76.0783  62.3222  19.1082
 OPJ  O36   O  O     0  -0.496  74.6833  62.6381  20.9067
 OPJ  H151  H  HCR6  0   0.244  74.0732  51.5192  14.4617
 OPJ  H171  H  HCR6  0   0.248  75.8312  53.7681  17.6524
 OPJ  H221  H  HCR5  0   0.268  75.7281  59.1288  18.5351
 OPJ  H241  H  HCR6  0   0.244  69.9399  61.5957  19.2140
 OPJ  H261  H  HCR6  0   0.244  70.1276  57.3239  19.3055
 OPJ  H021  H  HCH1  0   0.282  71.3297  57.9119  17.3155
 OPJ  H032  H  HCH2  0   0.241  70.6557  59.7275  14.9634
 OPJ  H031  H  HCH2  0   0.239  69.9647  58.1396  15.2247
 OPJ  H042  H  HCH2  0   0.250  69.5718  60.3888  17.2053
 OPJ  H041  H  HCH2  0   0.253  69.0098  58.7339  17.3413
 OPJ  H051  H  HCH1  0   0.207  72.9291  58.7262  14.8041
 OPJ  H061  H  HCH1  0   0.287  72.5861  56.7045  16.1255
 OPJ  H112  H  HCH2  0   0.249  74.3822  56.9213  14.3972
 OPJ  H111  H  HCH2  0   0.253  73.3909  56.0093  13.2748
 OPJ  H141  H  HCR6  0   0.232  73.2854  53.6120  13.4262
 OPJ  H161  H  HCR6  0   0.249  75.3576  51.5869  16.5757
 OPJ  H181  H  HCR6  0   0.240  75.0214  55.8555  16.6234
 OPJ  H251  H  HCR6  0   0.251  70.2330  61.6624  21.6600
 OPJ  H312  H  HCH3  0   0.249  70.8237  50.9972  11.4818
 OPJ  H311  H  HCH3  0   0.236  71.9896  51.3978  12.7566
 OPJ  H313  H  HCH3  0   0.235  70.5995  50.3540  13.1191
 OPJ  H321  H  HCH2  0   0.224  77.3869  60.8156  18.5214
 OPJ  H341  H  H     0   0.222  76.5787  61.9739  21.0734
 OPJ  H351  H  H     0   0.288  75.8472  59.7210  20.7850
 OPJ  H372  H  HCH2  0   0.232  72.7342  62.3029  21.4284
 OPJ  H371  H  HCH2  0   0.214  73.0486  62.1838  19.6919
 OPJ  H382  H  HCH2  0   0.255  73.8385  60.2050  21.8744
 OPJ  H381  H  HCH2  0   0.263  73.0723  59.8317  20.3460
 OPJ  H392  H  HCH2  0   0.251  68.9666  52.8344  16.6303
 OPJ  H391  H  HCH2  0   0.237  68.4902  54.3400  17.3980
 OPJ  H401  H  HCH2  0   0.236  66.3417  53.4791  16.7516
 OPJ  H402  H  HCH2  0   0.230  66.9616  52.8228  15.2513
 OPJ  H411  H  HCH2  0   0.241  66.0154  55.5934  15.7283
 OPJ  H412  H  HCH2  0   0.238  66.3650  54.8125  14.2040
 OPJ  H422  H  HCH2  0   0.257  68.1717  56.4592  15.9656
 OPJ  H421  H  HCH2  0   0.258  68.2681  56.2845  14.2222
 OPJ  H431  H  HCR6  0   0.251  70.4401  57.3888  21.7474
 OPJ  H441  H  HCR6  0   0.251  70.4883  59.5595  22.9389
 OPJ  H011  H  HNH1  0   0.394  72.1181  60.7378  16.9801
 OPJ  H071  H  HNH1  0   0.389  70.9316  55.6531  13.9168
 OPJ  H271  H  HNH1  0   0.406  68.8283  54.2211  13.3293
 OPJ  H101  H  HOH1  0   0.453  71.5272  58.9543  12.9329
 OPJ  C19   C  C     0   0.762  73.3405  59.3393  17.7886
 OPJ  H322  H  HCH2  0   0.254  76.3180  61.4580  17.2638

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
 OPJ  C31  O29   single    1.423  0.020  1.423
 OPJ  O29  C28   single    1.337  0.020  1.337
 OPJ  C14  C15   aromatic  1.389  0.020  1.389
 OPJ  C14  C13   aromatic  1.390  0.020  1.390
 OPJ  C28  N27   single    1.351  0.020  1.351
 OPJ  C28  O30   double    1.211  0.020  1.211
 OPJ  C15  C16   aromatic  1.387  0.020  1.387
 OPJ  O10  C05   single    1.414  0.020  1.414
 OPJ  N27  C09   single    1.450  0.020  1.450
 OPJ  C11  C13   single    1.501  0.020  1.501
 OPJ  C11  C06   single    1.534  0.020  1.534
 OPJ  C13  C18   aromatic  1.395  0.020  1.395
 OPJ  N07  C06   single    1.446  0.020  1.446
 OPJ  N07  C08   single    1.343  0.020  1.343
 OPJ  C16  C17   aromatic  1.391  0.020  1.391
 OPJ  C05  C06   single    1.532  0.020  1.532
 OPJ  C05  C03   single    1.526  0.020  1.526
 OPJ  C09  C42   single    1.540  0.020  1.540
 OPJ  C09  C08   single    1.534  0.020  1.534
 OPJ  C09  C39   single    1.531  0.020  1.531
 OPJ  C42  C41   single    1.538  0.020  1.538
 OPJ  C41  C40   single    1.544  0.020  1.544
 OPJ  C03  C02   single    1.526  0.020  1.526
 OPJ  C08  O12   double    1.222  0.020  1.222
 OPJ  C18  C17   aromatic  1.387  0.020  1.387
 OPJ  C39  C40   single    1.529  0.020  1.529
 OPJ  C02  N01   single    1.448  0.020  1.448
 OPJ  C02  C04   single    1.533  0.020  1.533
 OPJ  N01  C19   single    1.343  0.020  1.343
 OPJ  C04  C23   single    1.503  0.020  1.503
 OPJ  C19  O21   single    1.343  0.020  1.343
 OPJ  C19  O20   double    1.214  0.020  1.214
 OPJ  O21  C22   single    1.424  0.020  1.424
 OPJ  O33  C32   single    1.412  0.020  1.412
 OPJ  O33  C34   single    1.410  0.020  1.410
 OPJ  C32  C22   single    1.517  0.020  1.517
 OPJ  C23  C24   aromatic  1.391  0.020  1.391
 OPJ  C23  C26   aromatic  1.395  0.020  1.395
 OPJ  C24  C25   aromatic  1.390  0.020  1.390
 OPJ  C22  C35   single    1.537  0.020  1.537
 OPJ  O36  C37   single    1.425  0.020  1.425
 OPJ  O36  C34   single    1.386  0.020  1.386
 OPJ  C37  C38   single    1.521  0.020  1.521
 OPJ  C34  C35   single    1.549  0.020  1.549
 OPJ  C26  C43   aromatic  1.387  0.020  1.387
 OPJ  C35  C38   single    1.529  0.020  1.529
 OPJ  C25  C44   aromatic  1.387  0.020  1.387
 OPJ  C43  C44   aromatic  1.390  0.020  1.390
 OPJ  C15  H151  single    0.930  0.020  1.080
 OPJ  C17  H171  single    0.930  0.020  1.080
 OPJ  C22  H221  single    0.970  0.020  1.090
 OPJ  C24  H241  single    0.930  0.020  1.080
 OPJ  C26  H261  single    0.930  0.020  1.080
 OPJ  C02  H021  single    0.970  0.020  1.090
 OPJ  C03  H032  single    0.970  0.020  1.090
 OPJ  C03  H031  single    0.970  0.020  1.090
 OPJ  C04  H042  single    0.970  0.020  1.090
 OPJ  C04  H041  single    0.970  0.020  1.090
 OPJ  C05  H051  single    0.970  0.020  1.090
 OPJ  C06  H061  single    0.970  0.020  1.090
 OPJ  C11  H112  single    0.970  0.020  1.090
 OPJ  C11  H111  single    0.970  0.020  1.090
 OPJ  C14  H141  single    0.930  0.020  1.080
 OPJ  C16  H161  single    0.930  0.020  1.080
 OPJ  C18  H181  single    0.930  0.020  1.080
 OPJ  C25  H251  single    0.930  0.020  1.080
 OPJ  C31  H312  single    0.970  0.020  1.090
 OPJ  C31  H311  single    0.970  0.020  1.090
 OPJ  C31  H313  single    0.970  0.020  1.090
 OPJ  C32  H322  single    0.970  0.020  1.090
 OPJ  C32  H321  single    0.970  0.020  1.090
 OPJ  C34  H341  single    0.970  0.020  1.090
 OPJ  C35  H351  single    0.970  0.020  1.090
 OPJ  C37  H372  single    0.970  0.020  1.090
 OPJ  C37  H371  single    0.970  0.020  1.090
 OPJ  C38  H382  single    0.970  0.020  1.090
 OPJ  C38  H381  single    0.970  0.020  1.090
 OPJ  C39  H392  single    0.970  0.020  1.090
 OPJ  C39  H391  single    0.970  0.020  1.090
 OPJ  C40  H401  single    0.970  0.020  1.090
 OPJ  C40  H402  single    0.970  0.020  1.090
 OPJ  C41  H411  single    0.970  0.020  1.090
 OPJ  C41  H412  single    0.970  0.020  1.090
 OPJ  C42  H422  single    0.970  0.020  1.090
 OPJ  C42  H421  single    0.970  0.020  1.090
 OPJ  C43  H431  single    0.930  0.020  1.080
 OPJ  C44  H441  single    0.930  0.020  1.080
 OPJ  N01  H011  single    0.860  0.020  1.020
 OPJ  N07  H071  single    0.860  0.020  1.020
 OPJ  N27  H271  single    0.860  0.020  1.020
 OPJ  O10  H101  single    0.850  0.020  0.980

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
 OPJ  C18   C13  C14   118.55  3.000
 OPJ  C18   C13  C11   120.26  3.000
 OPJ  C14   C13  C11   121.17  3.000
 OPJ  H151  C15  C16   120.07  3.000
 OPJ  H151  C15  C14   119.82  3.000
 OPJ  C16   C15  C14   120.11  3.000
 OPJ  H171  C17  C18   119.87  3.000
 OPJ  H171  C17  C16   120.07  3.000
 OPJ  C18   C17  C16   120.06  3.000
 OPJ  H221  C22  O21   110.21  3.000
 OPJ  H221  C22  C35   112.37  3.000
 OPJ  O21   C22  C35   112.51  3.000
 OPJ  H221  C22  C32   111.81  3.000
 OPJ  C35   C22  C32   101.76  3.000
 OPJ  O21   C22  C32   107.85  3.000
 OPJ  H241  C24  C25   119.67  3.000
 OPJ  H241  C24  C23   119.46  3.000
 OPJ  C25   C24  C23   120.87  3.000
 OPJ  H261  C26  C43   119.65  3.000
 OPJ  H261  C26  C23   119.50  3.000
 OPJ  C43   C26  C23   120.86  3.000
 OPJ  O30   C28  O29   124.20  3.000
 OPJ  O30   C28  N27   124.99  3.000
 OPJ  O29   C28  N27   110.81  3.000
 OPJ  H021  C02  N01   107.00  3.000
 OPJ  H021  C02  C04   107.22  3.000
 OPJ  N01   C02  C04   110.15  3.000
 OPJ  H021  C02  C03   109.36  3.000
 OPJ  C04   C02  C03   111.20  3.000
 OPJ  N01   C02  C03   111.71  3.000
 OPJ  H031  C03  H032  106.19  3.000
 OPJ  H031  C03  C05   109.46  3.000
 OPJ  H032  C03  C05   108.49  3.000
 OPJ  H031  C03  C02   108.89  3.000
 OPJ  H032  C03  C02   108.73  3.000
 OPJ  C05   C03  C02   114.72  3.000
 OPJ  H041  C04  H042  106.48  3.000
 OPJ  H041  C04  C23   109.90  3.000
 OPJ  H042  C04  C23   110.40  3.000
 OPJ  H041  C04  C02   108.01  3.000
 OPJ  H042  C04  C02   109.85  3.000
 OPJ  C23   C04  C02   112.02  3.000
 OPJ  H051  C05  O10   110.33  3.000
 OPJ  H051  C05  C06   106.84  3.000
 OPJ  O10   C05  C06   106.88  3.000
 OPJ  H051  C05  C03   108.43  3.000
 OPJ  C06   C05  C03   113.48  3.000
 OPJ  O10   C05  C03   110.81  3.000
 OPJ  H061  C06  N07   107.43  3.000
 OPJ  H061  C06  C11   107.46  3.000
 OPJ  N07   C06  C11   111.12  3.000
 OPJ  H061  C06  C05   108.25  3.000
 OPJ  N07   C06  C05   110.98  3.000
 OPJ  C11   C06  C05   111.40  3.000
 OPJ  O12   C08  N07   123.92  3.000
 OPJ  O12   C08  C09   121.20  3.000
 OPJ  N07   C08  C09   114.65  3.000
 OPJ  N27   C09  C42   107.63  3.000
 OPJ  C42   C09  C39   100.94  3.000
 OPJ  N27   C09  C39   112.28  3.000
 OPJ  C39   C09  C08   114.37  3.000
 OPJ  C42   C09  C08   109.07  3.000
 OPJ  N27   C09  C08   111.75  3.000
 OPJ  H111  C11  H112  106.70  3.000
 OPJ  H111  C11  C06   110.28  3.000
 OPJ  H112  C11  C06   107.77  3.000
 OPJ  H111  C11  C13   110.26  3.000
 OPJ  H112  C11  C13   109.64  3.000
 OPJ  C06   C11  C13   112.02  3.000
 OPJ  H141  C14  C15   119.72  3.000
 OPJ  H141  C14  C13   119.38  3.000
 OPJ  C15   C14  C13   120.90  3.000
 OPJ  H161  C16  C17   120.22  3.000
 OPJ  H161  C16  C15   120.22  3.000
 OPJ  C17   C16  C15   119.56  3.000
 OPJ  H181  C18  C17   119.72  3.000
 OPJ  H181  C18  C13   119.46  3.000
 OPJ  C17   C18  C13   120.83  3.000
 OPJ  C04   C23  C26   120.13  3.000
 OPJ  C26   C23  C24   118.48  3.000
 OPJ  C04   C23  C24   121.39  3.000
 OPJ  H251  C25  C44   120.05  3.000
 OPJ  H251  C25  C24   119.80  3.000
 OPJ  C44   C25  C24   120.15  3.000
 OPJ  H313  C31  H311  109.06  3.000
 OPJ  H313  C31  H312  109.13  3.000
 OPJ  H311  C31  H312  109.12  3.000
 OPJ  H313  C31  O29   111.71  3.000
 OPJ  H311  C31  O29   111.84  3.000
 OPJ  H312  C31  O29   105.89  3.000
 OPJ  H321  C32  H322  108.10  3.000
 OPJ  H321  C32  O33   111.40  3.000
 OPJ  H322  C32  O33   109.42  3.000
 OPJ  H321  C32  C22   109.06  3.000
 OPJ  H322  C32  C22   113.55  3.000
 OPJ  O33   C32  C22   105.34  3.000
 OPJ  H341  C34  O36   108.00  3.000
 OPJ  H341  C34  O33   109.76  3.000
 OPJ  O36   C34  O33   110.54  3.000
 OPJ  H341  C34  C35   113.86  3.000
 OPJ  O36   C34  C35   108.09  3.000
 OPJ  O33   C34  C35   106.58  3.000
 OPJ  H351  C35  C38   111.66  3.000
 OPJ  H351  C35  C34   111.11  3.000
 OPJ  C38   C35  C34   102.85  3.000
 OPJ  H351  C35  C22   108.56  3.000
 OPJ  C38   C35  C22   118.14  3.000
 OPJ  C34   C35  C22   104.06  3.000
 OPJ  H371  C37  H372  108.11  3.000
 OPJ  H371  C37  O36   111.14  3.000
 OPJ  H372  C37  O36   108.12  3.000
 OPJ  H371  C37  C38   111.51  3.000
 OPJ  H372  C37  C38   113.52  3.000
 OPJ  O36   C37  C38   104.40  3.000
 OPJ  H381  C38  H382  106.78  3.000
 OPJ  H381  C38  C37   112.68  3.000
 OPJ  H382  C38  C37   109.93  3.000
 OPJ  H381  C38  C35   115.40  3.000
 OPJ  H382  C38  C35   109.24  3.000
 OPJ  C37   C38  C35   102.75  3.000
 OPJ  H391  C39  H392  107.38  3.000
 OPJ  H391  C39  C40   110.01  3.000
 OPJ  H392  C39  C40   113.63  3.000
 OPJ  H391  C39  C09   108.49  3.000
 OPJ  H392  C39  C09   113.66  3.000
 OPJ  C40   C39  C09   103.57  3.000
 OPJ  H402  C40  H401  106.80  3.000
 OPJ  H402  C40  C41   110.42  3.000
 OPJ  H401  C40  C41   112.39  3.000
 OPJ  H402  C40  C39   110.42  3.000
 OPJ  H401  C40  C39   111.64  3.000
 OPJ  C41   C40  C39   105.24  3.000
 OPJ  H412  C41  H411  106.57  3.000
 OPJ  H412  C41  C42   111.31  3.000
 OPJ  H411  C41  C42   110.36  3.000
 OPJ  H412  C41  C40   111.22  3.000
 OPJ  H411  C41  C40   111.86  3.000
 OPJ  C42   C41  C40   105.60  3.000
 OPJ  H421  C42  H422  106.91  3.000
 OPJ  H421  C42  C41   113.77  3.000
 OPJ  H422  C42  C41   110.31  3.000
 OPJ  H421  C42  C09   112.57  3.000
 OPJ  H422  C42  C09   108.18  3.000
 OPJ  C41   C42  C09   105.01  3.000
 OPJ  H431  C43  C44   120.01  3.000
 OPJ  H431  C43  C26   119.85  3.000
 OPJ  C44   C43  C26   120.14  3.000
 OPJ  H441  C44  C43   120.25  3.000
 OPJ  H441  C44  C25   120.25  3.000
 OPJ  C43   C44  C25   119.50  3.000
 OPJ  H011  N01  C19   118.22  3.000
 OPJ  H011  N01  C02   117.92  3.000
 OPJ  C19   N01  C02   123.59  3.000
 OPJ  H071  N07  C08   117.87  3.000
 OPJ  H071  N07  C06   116.95  3.000
 OPJ  C08   N07  C06   124.82  3.000
 OPJ  H271  N27  C09   119.01  3.000
 OPJ  H271  N27  C28   118.44  3.000
 OPJ  C09   N27  C28   122.47  3.000
 OPJ  H101  O10  C05   108.65  3.000
 OPJ  C19   O21  C22   118.04  3.000
 OPJ  C31   O29  C28   116.71  3.000
 OPJ  C34   O33  C32   108.03  3.000
 OPJ  C37   O36  C34   109.11  3.000
 OPJ  O21   C19  O20   123.81  3.000
 OPJ  O20   C19  N01   125.81  3.000
 OPJ  O21   C19  N01   110.37  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
 OPJ  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 OPJ  CONST_02  C16   C17  C18  C13     0.00   0.0  0
 OPJ  CONST_03  C18   C13  C14  C15     0.00   0.0  0
 OPJ  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 OPJ  CONST_05  C14   C15  C16  C17     0.00   0.0  0
 OPJ  CONST_06  C14   C13  C18  C17     0.00   0.0  0
 OPJ  CONST_07  C43   C26  C23  C24     0.00   0.0  0
 OPJ  CONST_08  C43   C44  C25  C24     0.00   0.0  0
 OPJ  CONST_09  C25   C24  C23  C26     0.00   0.0  0
 OPJ  CONST_10  C25   C44  C43  C26     0.00   0.0  0
 OPJ  CONST_11  C44   C25  C24  C23     0.00   0.0  0
 OPJ  CONST_12  C44   C43  C26  C23     0.00   0.0  0
 OPJ  CONST_13  C11   C13  C14  C15   180.00   0.0  0
 OPJ  CONST_14  C11   C13  C18  C17   180.00   0.0  0
 OPJ  CONST_15  C25   C24  C23  C04   180.00   0.0  0
 OPJ  CONST_16  C43   C26  C23  C04   180.00   0.0  0
 OPJ  CONST_17  H151  C15  C14  C13   180.00   0.0  0
 OPJ  CONST_18  H171  C17  C18  C13   180.00   0.0  0
 OPJ  CONST_19  H261  C26  C23  C24   180.00   0.0  0
 OPJ  CONST_20  H441  C44  C25  C24   180.00   0.0  0
 OPJ  CONST_21  H241  C24  C23  C26   180.00   0.0  0
 OPJ  CONST_22  H161  C16  C15  C14   180.00   0.0  0
 OPJ  CONST_23  H181  C18  C13  C14   180.00   0.0  0
 OPJ  CONST_24  H141  C14  C15  C16   180.00   0.0  0
 OPJ  CONST_25  H251  C25  C24  C23   180.00   0.0  0
 OPJ  CONST_26  H431  C43  C26  C23   180.00   0.0  0
 OPJ  CONST_27  C09   C08  N07  C06   180.00   0.0  0
 OPJ  CONST_28  H071  N07  C08  C09     0.00   0.0  0
 OPJ  CONST_29  O12   C08  N07  C06     0.00   0.0  0
 OPJ  Var_01    C40   C41  C42  C09    19.26  30.0  1
 OPJ  Var_02    C41   C40  C39  C09   -32.69  30.0  1
 OPJ  Var_03    C38   C37  O36  C34    34.34  30.0  1
 OPJ  Var_04    O36   C37  C38  C35   -35.07  30.0  1
 OPJ  Var_05    C42   C41  C40  C39     8.15  30.0  1
 OPJ  Var_06    H322  C32  O33  C34   160.71  30.0  1
 OPJ  Var_07    C02   C04  C23  C24   112.42  30.0  3
 OPJ  Var_08    C14   C13  C11  C06   101.91  30.0  2
 OPJ  Var_09    N01   C19  O21  C22   176.04  30.0  1
 OPJ  Var_10    O29   C28  N27  C09   179.61  30.0  2
 OPJ  Var_11    O21   C19  N01  C02  -175.29  30.0  2
 OPJ  Var_12    N27   C28  O29  C31  -179.99  30.0  3
 OPJ  Var_13    H312  C31  O29  C28  -178.25  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
 OPJ  chir_01  C22  O21  C32  C35  negativ
 OPJ  chir_02  C02  N01  C03  C04  positiv
 OPJ  chir_03  C05  O10  C06  C03  positiv
 OPJ  chir_04  C06  N07  C11  C05  negativ
 OPJ  chir_05  C09  C42  C08  C39  negativ
 OPJ  chir_06  C34  O33  O36  C35  negativ
 OPJ  chir_07  C35  C22  C34  C38  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 OPJ  plan-1  C13   0.020
 OPJ  plan-1  C15   0.020
 OPJ  plan-1  C17   0.020
 OPJ  plan-1  C11   0.020
 OPJ  plan-1  C14   0.020
 OPJ  plan-1  C16   0.020
 OPJ  plan-1  C18   0.020
 OPJ  plan-1  H151  0.020
 OPJ  plan-1  H171  0.020
 OPJ  plan-1  H141  0.020
 OPJ  plan-1  H161  0.020
 OPJ  plan-1  H181  0.020
 OPJ  plan-2  C24   0.020
 OPJ  plan-2  C26   0.020
 OPJ  plan-2  C04   0.020
 OPJ  plan-2  C23   0.020
 OPJ  plan-2  C25   0.020
 OPJ  plan-2  C43   0.020
 OPJ  plan-2  C44   0.020
 OPJ  plan-2  H241  0.020
 OPJ  plan-2  H261  0.020
 OPJ  plan-2  H251  0.020
 OPJ  plan-2  H431  0.020
 OPJ  plan-2  H441  0.020
 OPJ  plan-3  C06   0.020
 OPJ  plan-3  C08   0.020
 OPJ  plan-3  C09   0.020
 OPJ  plan-3  N07   0.020
 OPJ  plan-3  O12   0.020
 OPJ  plan-3  H071  0.020
 OPJ  plan-4  C28   0.020
 OPJ  plan-4  N27   0.020
 OPJ  plan-4  O29   0.020
 OPJ  plan-4  O30   0.020
 OPJ  plan-5  N01   0.020
 OPJ  plan-5  O20   0.020
 OPJ  plan-5  O21   0.020
 OPJ  plan-5  C19   0.020

