# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 19:21:48 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](O)CO
#
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
 NJJ  NJJ  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate'  ligand  87  43  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NJJ
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
 NJJ  C13   C  CH2   0  -0.419   4.4561   4.4362  -2.1500
 NJJ  C15   C  CH2   0  -0.336   1.6462   1.9966   0.0330
 NJJ  C20   C  C     0   0.770  -2.9798   0.5527  -0.2581
 NJJ  C24   C  CH2   0  -0.204  -5.8042   0.5142  -1.6543
 NJJ  C26   C  CR15  0  -0.437  -5.8158  -1.6816  -0.7646
 NJJ  C28   C  CH2   0  -0.475  -5.2440  -2.5520  -1.8861
 NJJ  C01   C  CR6   0   0.080   3.3294  -2.7893   1.1106
 NJJ  C02   C  CR16  0  -0.280   3.8083  -2.4497  -0.1552
 NJJ  C03   C  CR16  0  -0.212   4.1099  -1.1394  -0.4763
 NJJ  C04   C  CR6   0  -0.216   3.9399  -0.1509   0.4867
 NJJ  C05   C  CR16  0  -0.245   3.4863  -0.4689   1.7585
 NJJ  C06   C  CR16  0  -0.303   3.1713  -1.7874   2.0605
 NJJ  C11   C  CH2   0  -0.323   2.8869   2.4074  -2.1439
 NJJ  C12   C  CH1   0  -0.200   3.0556   3.9010  -2.4626
 NJJ  C14   C  CH2   0  -0.440   1.9882   4.8007  -1.8324
 NJJ  C16   C  CH1   0  -0.002   0.5900   1.0556  -0.5570
 NJJ  C18   C  CH1   0  -0.087  -0.6494   0.9861   0.3496
 NJJ  C23   C  CR15  0   0.033  -5.1417  -0.3304  -0.5686
 NJJ  C27   C  CR15  0   0.337  -7.2050  -1.2853  -1.2944
 NJJ  C29   C  CH2   0  -0.176  -6.5057  -3.1179  -2.5144
 NJJ  C31   C  CH2   0  -0.559  -0.3669   0.3867   1.7428
 NJJ  C32   C  CR6   0   0.143  -1.6260   0.2572   2.5519
 NJJ  C33   C  CR16  0  -0.310  -2.3735  -0.9169   2.5199
 NJJ  C34   C  CR16  0  -0.235  -3.5794  -1.0107   3.2021
 NJJ  C35   C  CR16  0  -0.269  -4.0498   0.0707   3.9345
 NJJ  C36   C  CR16  0  -0.243  -3.3043   1.2419   3.9849
 NJJ  C37   C  CR16  0  -0.288  -2.1041   1.3329   3.2952
 NJJ  C38   C  CH2   0  -0.174   4.3229  -4.9852   1.6679
 NJJ  C39   C  CH3   0  -0.676   0.5599   4.5264  -2.2830
 NJJ  C40   C  CH3   0  -0.669   5.5369   3.9489  -3.1056
 NJJ  C41   C  CH1   0  -0.044   3.0170  -4.2371   1.4241
 NJJ  N10   N  N     0  -0.583   2.8890   2.0496  -0.7240
 NJJ  N19   N  NH1   0  -0.662  -1.6732   0.2273  -0.3308
 NJJ  O08   O  OS    0  -0.652   4.4045   2.2797   1.2838
 NJJ  O09   O  OS    0  -0.644   5.3348   1.5422  -0.9266
 NJJ  O17   O  OH1   0  -0.646   1.0836  -0.2186  -0.8790
 NJJ  O21   O  O     0  -0.498  -3.4261   1.6140   0.1175
 NJJ  O22   O  O2    0  -0.490  -3.7384  -0.4634  -0.6958
 NJJ  O25   O  O     0  -0.497  -7.1502   0.0745  -1.6376
 NJJ  O30   O  O2    0  -0.503  -7.4640  -2.0736  -2.4233
 NJJ  O42   O  OH1   0  -0.653   2.1069  -4.3836   2.4806
 NJJ  S07   S  S     0   1.384   4.2498   1.5368   0.0413
 NJJ  H132  H  HCH2  0   0.221   4.4228   5.5286  -2.2022
 NJJ  H131  H  HCH2  0   0.209   4.7259   4.2045  -1.1159
 NJJ  H152  H  HCH2  0   0.278   1.2097   2.9943   0.1180
 NJJ  H151  H  HCH2  0   0.269   1.8746   1.7050   1.0589
 NJJ  H242  H  HCH2  0   0.218  -5.3253   0.3437  -2.6270
 NJJ  H261  H  HCR5  0   0.286  -5.8856  -2.2441   0.1674
 NJJ  H282  H  HCH2  0   0.246  -4.6930  -1.9617  -2.6208
 NJJ  H281  H  HCH2  0   0.260  -4.5765  -3.3292  -1.5177
 NJJ  H021  H  HCR6  0   0.272   3.9309  -3.2176  -0.9096
 NJJ  H031  H  HCR6  0   0.283   4.4578  -0.8948  -1.4705
 NJJ  H051  H  HCR6  0   0.291   3.3756   0.2935   2.5178
 NJJ  H061  H  HCR6  0   0.268   2.8000  -2.0183   3.0498
 NJJ  H112  H  HCH2  0   0.264   1.9473   2.0509  -2.5682
 NJJ  H111  H  HCH2  0   0.274   3.6614   1.8378  -2.6554
 NJJ  H121  H  HCH1  0   0.217   2.9221   3.9623  -3.5519
 NJJ  H141  H  HCH2  0   0.220   2.0623   4.7586  -0.7414
 NJJ  H142  H  HCH2  0   0.234   2.2318   5.8331  -2.0967
 NJJ  H161  H  HCH1  0   0.256   0.2426   1.4692  -1.5082
 NJJ  H181  H  HCH1  0   0.273  -1.0238   2.0036   0.4798
 NJJ  H231  H  HCR5  0   0.266  -5.3911   0.0713   0.4171
 NJJ  H271  H  HCR5  0   0.225  -8.0151  -1.4050  -0.5685
 NJJ  H291  H  HCH2  0   0.239  -6.3835  -3.3902  -3.5634
 NJJ  H292  H  HCH2  0   0.212  -6.8504  -4.0054  -1.9714
 NJJ  H312  H  HCH2  0   0.243   0.0910  -0.6021   1.6400
 NJJ  H311  H  HCH2  0   0.267   0.3483   1.0151   2.2779
 NJJ  H331  H  HCR6  0   0.248  -2.0076  -1.7691   1.9588
 NJJ  H341  H  HCR6  0   0.250  -4.1504  -1.9298   3.1636
 NJJ  H351  H  HCR6  0   0.252  -4.9880  -0.0008   4.4697
 NJJ  H361  H  HCR6  0   0.252  -3.6600   2.0863   4.5615
 NJJ  H371  H  HCR6  0   0.244  -1.5328   2.2537   3.3298
 NJJ  H381  H  HCH2  0   0.215   4.9949  -4.8052   0.8195
 NJJ  H382  H  HCH2  0   0.207   4.8144  -4.5561   2.5542
 NJJ  H392  H  HCH3  0   0.215   0.1981   3.5391  -1.9950
 NJJ  H391  H  HCH3  0   0.236  -0.1292   5.2535  -1.8522
 NJJ  H393  H  HCH3  0   0.226   0.4738   4.5954  -3.3691
 NJJ  H403  H  HCH3  0   0.227   5.6334   2.8645  -3.1090
 NJJ  H402  H  HCH3  0   0.213   5.3205   4.2672  -4.1272
 NJJ  H401  H  HCH3  0   0.224   6.5106   4.3583  -2.8332
 NJJ  H411  H  HCH1  0   0.256   2.5333  -4.6718   0.5420
 NJJ  H191  H  HNH1  0   0.395  -1.4389  -0.7199  -0.5897
 NJJ  H171  H  HOH1  0   0.450   1.4627  -0.6313  -0.0966
 NJJ  H421  H  HOH1  0   0.454   2.5775  -4.3485   3.3202
 NJJ  H431  H  HOH1  0   0.459   4.8497  -6.7962   2.0926
 NJJ  O43   O  OH1   0  -0.663   4.0384  -6.3505   1.8334
 NJJ  H241  H  HCH2  0   0.249  -5.7847   1.5829  -1.4453

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
 NJJ  O42  C41   single    1.402  0.020  1.402
 NJJ  C41  C38   single    1.525  0.020  1.525
 NJJ  C41  C01   single    1.514  0.020  1.514
 NJJ  O43  C38   single    1.404  0.020  1.404
 NJJ  C06  C01   aromatic  1.390  0.020  1.390
 NJJ  C06  C05   aromatic  1.389  0.020  1.389
 NJJ  C01  C02   aromatic  1.395  0.020  1.395
 NJJ  C14  C39   single    1.523  0.020  1.523
 NJJ  C14  C12   single    1.532  0.020  1.532
 NJJ  C05  C04   aromatic  1.387  0.020  1.387
 NJJ  O17  C16   single    1.404  0.020  1.404
 NJJ  C02  C03   aromatic  1.382  0.020  1.382
 NJJ  C11  C12   single    1.537  0.020  1.537
 NJJ  C11  N10   single    1.464  0.020  1.464
 NJJ  C15  C16   single    1.533  0.020  1.533
 NJJ  C15  N10   single    1.456  0.020  1.456
 NJJ  C12  C13   single    1.532  0.020  1.532
 NJJ  C16  C18   single    1.537  0.020  1.537
 NJJ  C04  C03   aromatic  1.390  0.020  1.390
 NJJ  C04  S07   single    1.773  0.020  1.773
 NJJ  N10  S07   single    1.643  0.020  1.643
 NJJ  C13  C40   single    1.523  0.020  1.523
 NJJ  S07  O08   double    1.456  0.020  1.456
 NJJ  S07  O09   double    1.454  0.020  1.454
 NJJ  C18  C31   single    1.543  0.020  1.543
 NJJ  C18  N19   single    1.445  0.020  1.445
 NJJ  C31  C32   single    1.502  0.020  1.502
 NJJ  N19  C20   single    1.349  0.020  1.349
 NJJ  C20  O22   single    1.341  0.020  1.341
 NJJ  C20  O21   double    1.211  0.020  1.211
 NJJ  C32  C33   aromatic  1.392  0.020  1.392
 NJJ  C32  C37   aromatic  1.392  0.020  1.392
 NJJ  O22  C23   single    1.415  0.020  1.415
 NJJ  C33  C34   aromatic  1.389  0.020  1.389
 NJJ  C37  C36   aromatic  1.387  0.020  1.387
 NJJ  C24  O25   single    1.416  0.020  1.416
 NJJ  C24  C23   single    1.527  0.020  1.527
 NJJ  O25  C27   single    1.403  0.020  1.403
 NJJ  C23  C26   single    1.523  0.020  1.523
 NJJ  C29  O30   single    1.420  0.020  1.420
 NJJ  C29  C28   single    1.519  0.020  1.519
 NJJ  O30  C27   single    1.401  0.020  1.401
 NJJ  C34  C35   aromatic  1.388  0.020  1.388
 NJJ  C27  C26   single    1.539  0.020  1.539
 NJJ  C36  C35   aromatic  1.389  0.020  1.389
 NJJ  C26  C28   single    1.531  0.020  1.531
 NJJ  C13  H132  single    0.970  0.020  1.090
 NJJ  C13  H131  single    0.970  0.020  1.090
 NJJ  C15  H152  single    0.970  0.020  1.090
 NJJ  C15  H151  single    0.970  0.020  1.090
 NJJ  C24  H241  single    0.970  0.020  1.090
 NJJ  C24  H242  single    0.970  0.020  1.090
 NJJ  C26  H261  single    0.970  0.020  1.090
 NJJ  C28  H282  single    0.970  0.020  1.090
 NJJ  C28  H281  single    0.970  0.020  1.090
 NJJ  C02  H021  single    0.930  0.020  1.080
 NJJ  C03  H031  single    0.930  0.020  1.080
 NJJ  C05  H051  single    0.930  0.020  1.080
 NJJ  C06  H061  single    0.930  0.020  1.080
 NJJ  C11  H112  single    0.970  0.020  1.090
 NJJ  C11  H111  single    0.970  0.020  1.090
 NJJ  C12  H121  single    0.970  0.020  1.090
 NJJ  C14  H141  single    0.970  0.020  1.090
 NJJ  C14  H142  single    0.970  0.020  1.090
 NJJ  C16  H161  single    0.970  0.020  1.090
 NJJ  C18  H181  single    0.970  0.020  1.090
 NJJ  C23  H231  single    0.970  0.020  1.090
 NJJ  C27  H271  single    0.970  0.020  1.090
 NJJ  C29  H291  single    0.970  0.020  1.090
 NJJ  C29  H292  single    0.970  0.020  1.090
 NJJ  C31  H312  single    0.970  0.020  1.090
 NJJ  C31  H311  single    0.970  0.020  1.090
 NJJ  C33  H331  single    0.930  0.020  1.080
 NJJ  C34  H341  single    0.930  0.020  1.080
 NJJ  C35  H351  single    0.930  0.020  1.080
 NJJ  C36  H361  single    0.930  0.020  1.080
 NJJ  C37  H371  single    0.930  0.020  1.080
 NJJ  C38  H381  single    0.970  0.020  1.090
 NJJ  C38  H382  single    0.970  0.020  1.090
 NJJ  C39  H392  single    0.970  0.020  1.090
 NJJ  C39  H391  single    0.970  0.020  1.090
 NJJ  C39  H393  single    0.970  0.020  1.090
 NJJ  C40  H403  single    0.970  0.020  1.090
 NJJ  C40  H402  single    0.970  0.020  1.090
 NJJ  C40  H401  single    0.970  0.020  1.090
 NJJ  C41  H411  single    0.970  0.020  1.090
 NJJ  N19  H191  single    0.890  0.020  1.040
 NJJ  O17  H171  single    0.850  0.020  0.980
 NJJ  O42  H421  single    0.850  0.020  0.980
 NJJ  O43  H431  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
 NJJ  H131  C13  H132  105.32  3.000
 NJJ  H131  C13  C40   110.52  3.000
 NJJ  H132  C13  C40   108.13  3.000
 NJJ  H131  C13  C12   110.16  3.000
 NJJ  H132  C13  C12   108.13  3.000
 NJJ  C40   C13  C12   114.15  3.000
 NJJ  H151  C15  H152  104.76  3.000
 NJJ  H151  C15  N10   108.66  3.000
 NJJ  H152  C15  N10   110.38  3.000
 NJJ  H151  C15  C16   110.01  3.000
 NJJ  H152  C15  C16   108.38  3.000
 NJJ  N10   C15  C16   114.22  3.000
 NJJ  O22   C20  O21   123.82  3.000
 NJJ  O21   C20  N19   125.82  3.000
 NJJ  O22   C20  N19   110.34  3.000
 NJJ  H242  C24  H241  108.34  3.000
 NJJ  H242  C24  O25   112.15  3.000
 NJJ  H241  C24  O25   108.63  3.000
 NJJ  H242  C24  C23   110.79  3.000
 NJJ  H241  C24  C23   113.49  3.000
 NJJ  O25   C24  C23   103.43  3.000
 NJJ  H261  C26  C27   111.67  3.000
 NJJ  H261  C26  C23   112.08  3.000
 NJJ  C27   C26  C23   102.44  3.000
 NJJ  H261  C26  C28   110.90  3.000
 NJJ  C27   C26  C28   103.38  3.000
 NJJ  C23   C26  C28   115.69  3.000
 NJJ  H281  C28  H282  107.72  3.000
 NJJ  H281  C28  C29   112.54  3.000
 NJJ  H282  C28  C29   110.02  3.000
 NJJ  H281  C28  C26   112.77  3.000
 NJJ  H282  C28  C26   111.98  3.000
 NJJ  C29   C28  C26   101.81  3.000
 NJJ  C41   C01  C06   121.63  3.000
 NJJ  C06   C01  C02   118.92  3.000
 NJJ  C41   C01  C02   119.44  3.000
 NJJ  H021  C02  C03   119.04  3.000
 NJJ  H021  C02  C01   119.87  3.000
 NJJ  C03   C02  C01   121.09  3.000
 NJJ  H031  C03  C04   121.01  3.000
 NJJ  H031  C03  C02   119.88  3.000
 NJJ  C04   C03  C02   119.10  3.000
 NJJ  S07   C04  C05   120.38  3.000
 NJJ  S07   C04  C03   118.78  3.000
 NJJ  C05   C04  C03   120.79  3.000
 NJJ  H051  C05  C06   119.56  3.000
 NJJ  H051  C05  C04   121.03  3.000
 NJJ  C06   C05  C04   119.41  3.000
 NJJ  H061  C06  C05   118.65  3.000
 NJJ  H061  C06  C01   120.69  3.000
 NJJ  C05   C06  C01   120.67  3.000
 NJJ  H111  C11  H112  105.01  3.000
 NJJ  H111  C11  N10   109.07  3.000
 NJJ  H112  C11  N10   107.37  3.000
 NJJ  H111  C11  C12   109.44  3.000
 NJJ  H112  C11  C12   109.36  3.000
 NJJ  N10   C11  C12   116.01  3.000
 NJJ  H121  C12  C14   106.88  3.000
 NJJ  H121  C12  C11   104.26  3.000
 NJJ  C14   C12  C11   114.15  3.000
 NJJ  H121  C12  C13   107.09  3.000
 NJJ  C11   C12  C13   113.44  3.000
 NJJ  C14   C12  C13   110.37  3.000
 NJJ  H142  C14  H141  105.21  3.000
 NJJ  H142  C14  C39   107.91  3.000
 NJJ  H141  C14  C39   110.58  3.000
 NJJ  H142  C14  C12   107.45  3.000
 NJJ  H141  C14  C12   109.90  3.000
 NJJ  C39   C14  C12   115.23  3.000
 NJJ  H161  C16  O17   104.80  3.000
 NJJ  H161  C16  C18   105.89  3.000
 NJJ  O17   C16  C18   112.19  3.000
 NJJ  H161  C16  C15   108.75  3.000
 NJJ  C18   C16  C15   110.87  3.000
 NJJ  O17   C16  C15   113.78  3.000
 NJJ  H181  C18  N19   107.62  3.000
 NJJ  H181  C18  C31   108.49  3.000
 NJJ  N19   C18  C31   110.55  3.000
 NJJ  H181  C18  C16   107.74  3.000
 NJJ  N19   C18  C16   108.50  3.000
 NJJ  C31   C18  C16   113.74  3.000
 NJJ  H231  C23  O22   109.98  3.000
 NJJ  H231  C23  C26   109.95  3.000
 NJJ  O22   C23  C26   110.12  3.000
 NJJ  H231  C23  C24   109.81  3.000
 NJJ  C26   C23  C24   101.96  3.000
 NJJ  O22   C23  C24   114.72  3.000
 NJJ  H271  C27  O30   109.64  3.000
 NJJ  H271  C27  O25   107.28  3.000
 NJJ  O30   C27  O25   110.81  3.000
 NJJ  H271  C27  C26   114.31  3.000
 NJJ  O30   C27  C26   107.43  3.000
 NJJ  O25   C27  C26   107.37  3.000
 NJJ  H292  C29  H291  108.03  3.000
 NJJ  H292  C29  O30   110.57  3.000
 NJJ  H291  C29  O30   108.72  3.000
 NJJ  H292  C29  C28   110.98  3.000
 NJJ  H291  C29  C28   113.44  3.000
 NJJ  O30   C29  C28   105.07  3.000
 NJJ  H311  C31  H312  106.97  3.000
 NJJ  H311  C31  C32   109.55  3.000
 NJJ  H312  C31  C32   108.87  3.000
 NJJ  H311  C31  C18   109.80  3.000
 NJJ  H312  C31  C18   110.05  3.000
 NJJ  C32   C31  C18   111.49  3.000
 NJJ  C37   C32  C33   118.66  3.000
 NJJ  C37   C32  C31   120.58  3.000
 NJJ  C33   C32  C31   120.68  3.000
 NJJ  H331  C33  C34   119.62  3.000
 NJJ  H331  C33  C32   119.59  3.000
 NJJ  C34   C33  C32   120.79  3.000
 NJJ  H341  C34  C35   120.09  3.000
 NJJ  H341  C34  C33   119.85  3.000
 NJJ  C35   C34  C33   120.06  3.000
 NJJ  H351  C35  C36   120.19  3.000
 NJJ  H351  C35  C34   120.20  3.000
 NJJ  C36   C35  C34   119.60  3.000
 NJJ  H361  C36  C37   119.86  3.000
 NJJ  H361  C36  C35   120.04  3.000
 NJJ  C37   C36  C35   120.11  3.000
 NJJ  H371  C37  C36   119.72  3.000
 NJJ  H371  C37  C32   119.49  3.000
 NJJ  C36   C37  C32   120.79  3.000
 NJJ  H382  C38  H381  106.58  3.000
 NJJ  H382  C38  O43   112.00  3.000
 NJJ  H381  C38  O43   112.00  3.000
 NJJ  H382  C38  C41   108.66  3.000
 NJJ  H381  C38  C41   108.69  3.000
 NJJ  O43   C38  C41   108.80  3.000
 NJJ  H393  C39  H391  107.53  3.000
 NJJ  H393  C39  H392  107.08  3.000
 NJJ  H391  C39  H392  106.84  3.000
 NJJ  H393  C39  C14   110.91  3.000
 NJJ  H391  C39  C14   110.84  3.000
 NJJ  H392  C39  C14   113.34  3.000
 NJJ  H401  C40  H402  107.53  3.000
 NJJ  H401  C40  H403  107.18  3.000
 NJJ  H402  C40  H403  107.77  3.000
 NJJ  H401  C40  C13   110.90  3.000
 NJJ  H402  C40  C13   110.69  3.000
 NJJ  H403  C40  C13   112.56  3.000
 NJJ  H411  C41  O42   106.17  3.000
 NJJ  H411  C41  C38   108.19  3.000
 NJJ  O42   C41  C38   112.60  3.000
 NJJ  H411  C41  C01   107.68  3.000
 NJJ  C38   C41  C01   109.00  3.000
 NJJ  O42   C41  C01   112.95  3.000
 NJJ  S07   N10  C11   121.94  3.000
 NJJ  S07   N10  C15   116.95  3.000
 NJJ  C11   N10  C15   120.79  3.000
 NJJ  H191  N19  C18   116.69  3.000
 NJJ  H191  N19  C20   117.72  3.000
 NJJ  C18   N19  C20   122.31  3.000
 NJJ  H171  O17  C16   109.95  3.000
 NJJ  C23   O22  C20   117.40  3.000
 NJJ  C27   O25  C24   109.93  3.000
 NJJ  C29   O30  C27   109.91  3.000
 NJJ  H421  O42  C41   109.63  3.000
 NJJ  O09   S07  O08   119.14  3.000
 NJJ  O09   S07  N10   107.87  3.000
 NJJ  O08   S07  N10   109.04  3.000
 NJJ  O09   S07  C04   107.53  3.000
 NJJ  O08   S07  C04   106.86  3.000
 NJJ  N10   S07  C04   105.62  3.000
 NJJ  H431  O43  C38   108.15  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
 NJJ  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 NJJ  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 NJJ  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 NJJ  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 NJJ  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 NJJ  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 NJJ  CONST_07  C35   C34  C33  C32     0.00   0.0  0
 NJJ  CONST_08  C35   C36  C37  C32     0.00   0.0  0
 NJJ  CONST_09  C36   C37  C32  C33     0.00   0.0  0
 NJJ  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 NJJ  CONST_11  C37   C32  C33  C34     0.00   0.0  0
 NJJ  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 NJJ  CONST_13  S07   C04  C03  C02   180.00   0.0  0
 NJJ  CONST_14  C41   C01  C02  C03   180.00   0.0  0
 NJJ  CONST_15  C41   C01  C06  C05   180.00   0.0  0
 NJJ  CONST_16  S07   C04  C05  C06   180.00   0.0  0
 NJJ  CONST_17  C34   C33  C32  C31   180.00   0.0  0
 NJJ  CONST_18  C36   C37  C32  C31   180.00   0.0  0
 NJJ  CONST_19  H051  C05  C06  C01   180.00   0.0  0
 NJJ  CONST_20  H031  C03  C02  C01   180.00   0.0  0
 NJJ  CONST_21  H061  C06  C01  C02   180.00   0.0  0
 NJJ  CONST_22  H021  C02  C03  C04   180.00   0.0  0
 NJJ  CONST_23  H341  C34  C33  C32   180.00   0.0  0
 NJJ  CONST_24  H361  C36  C37  C32   180.00   0.0  0
 NJJ  CONST_25  H371  C37  C32  C33   180.00   0.0  0
 NJJ  CONST_26  H351  C35  C34  C33   180.00   0.0  0
 NJJ  CONST_27  H331  C33  C34  C35   180.00   0.0  0
 NJJ  Var_01    O30   C29  C28  C26    35.40  30.0  1
 NJJ  Var_02    H241  C24  O25  C27  -153.26  30.0  1
 NJJ  Var_03    N10   S07  C04  C03    81.20  30.0  2
 NJJ  Var_04    C33   C32  C31  C18    91.55  30.0  2
 NJJ  Var_05    C04   S07  N10  C15    59.44  30.0  3
 NJJ  Var_06    N19   C20  O22  C23   174.26  30.0  2
 NJJ  Var_07    C39   C14  C12  C13   169.12  30.0  2
 NJJ  Var_08    N10   C11  C12  C13    69.54  30.0  2
 NJJ  Var_09    C12   C11  N10  C15    90.93  30.0  1
 NJJ  Var_10    C40   C13  C12  C11    71.50  30.0  3
 NJJ  Var_11    C16   C15  N10  C11    56.34  30.0  2
 NJJ  Var_12    O22   C20  N19  C18  -165.31  30.0  2
 NJJ  Var_13    H392  C39  C14  C12    64.25  30.0  3
 NJJ  Var_14    H403  C40  C13  C12   -59.75  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
 NJJ  chir_01  C26  C23  C27  C28  negativ
 NJJ  chir_02  C16  O17  C15  C18  positiv
 NJJ  chir_03  C18  N19  C31  C16  negativ
 NJJ  chir_04  C23  O22  C24  C26  negativ
 NJJ  chir_05  C27  O25  O30  C26  negativ
 NJJ  chir_06  C41  O42  C38  C01  positiv

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
 NJJ  plan-1  C01   0.020
 NJJ  plan-1  C02   0.020
 NJJ  plan-1  C03   0.020
 NJJ  plan-1  C04   0.020
 NJJ  plan-1  C05   0.020
 NJJ  plan-1  C06   0.020
 NJJ  plan-1  C41   0.020
 NJJ  plan-1  S07   0.020
 NJJ  plan-1  H021  0.020
 NJJ  plan-1  H031  0.020
 NJJ  plan-1  H051  0.020
 NJJ  plan-1  H061  0.020
 NJJ  plan-2  C31   0.020
 NJJ  plan-2  C32   0.020
 NJJ  plan-2  C33   0.020
 NJJ  plan-2  C34   0.020
 NJJ  plan-2  C35   0.020
 NJJ  plan-2  C36   0.020
 NJJ  plan-2  C37   0.020
 NJJ  plan-2  H331  0.020
 NJJ  plan-2  H341  0.020
 NJJ  plan-2  H351  0.020
 NJJ  plan-2  H361  0.020
 NJJ  plan-2  H371  0.020
 NJJ  plan-3  C20   0.020
 NJJ  plan-3  N19   0.020
 NJJ  plan-3  O21   0.020
 NJJ  plan-3  O22   0.020

