MFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | CAQ | sing | 1.53Å | 1.50Å | |
| CAR | CAS | sing | 1.53Å | 1.50Å | |
| CAT | CAS | sing | 1.51Å | 1.51Å | |
| CAT | CAU | doub | 1.31Å | 1.51Å | |
| CAU | CAV | sing | 1.51Å | 1.51Å | |
| CAI | CAE | doub | 1.36Å | 1.39Å | Aromatic |
| CAI | CBE | sing | 1.41Å | 1.41Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CBE | doub | 1.41Å | 1.39Å | Aromatic |
| CAJ | CAG | sing | 1.36Å | 1.37Å | Aromatic |
| CBE | CBF | sing | 1.42Å | 1.35Å | Aromatic |
| CAV | CAW | sing | 1.53Å | 1.51Å | |
| CAF | CAK | doub | 1.36Å | 1.38Å | Aromatic |
| CAG | CAH | doub | 1.39Å | 1.37Å | Aromatic |
| CBF | CAK | sing | 1.41Å | 1.42Å | Aromatic |
| CBF | CBD | doub | 1.40Å | 1.45Å | Aromatic |
| CAW | CAX | sing | 1.51Å | 1.50Å | |
| CAH | CBD | sing | 1.36Å | 1.37Å | Aromatic |
| CAX | CAY | doub | 1.33Å | 1.51Å | |
| CBD | CBG | sing | 1.51Å | 1.51Å | |
| CAY | CAZ | sing | 1.47Å | 1.50Å | |
| CBA | CAZ | doub | 1.33Å | 1.49Å | |
| CBA | CBB | sing | 1.51Å | 1.50Å | |
| CBG | OBC | sing | 1.43Å | 1.36Å | |
| CBG | PBH | sing | 1.82Å | 1.83Å | |
| OAB | PBH | doub | 1.48Å | 1.47Å | |
| CBB | OBC | sing | 1.43Å | 1.37Å | |
| PBH | OAD | sing | 1.61Å | 1.57Å | |
| PBH | OAC | sing | 1.61Å | 1.48Å | |
| CAE | H1 | sing | 1.08Å | 1.08Å | |
| CAF | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| CAK | H7 | sing | 1.08Å | 1.08Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| CAQ | H9 | sing | 1.09Å | 1.10Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| CAS | H14 | sing | 1.09Å | 1.10Å | |
| CAT | H15 | sing | 1.08Å | 1.08Å | |
| CAU | H16 | sing | 1.08Å | 1.08Å | |
| CAV | H17 | sing | 1.09Å | 1.10Å | |
| CAV | H18 | sing | 1.09Å | 1.10Å | |
| CAW | H19 | sing | 1.09Å | 1.10Å | |
| CAW | H20 | sing | 1.09Å | 1.10Å | |
| CAX | H21 | sing | 1.08Å | 1.08Å | |
| CAY | H22 | sing | 1.08Å | 1.08Å | |
| CAZ | H23 | sing | 1.08Å | 1.08Å | |
| CBA | H24 | sing | 1.08Å | 1.08Å | |
| CBB | H25 | sing | 1.09Å | 1.10Å | |
| CBB | H26 | sing | 1.09Å | 1.10Å | |
| CBG | H27 | sing | 1.09Å | 1.10Å | |
| OAC | H28 | sing | 0.97Å | 0.95Å | |
| OAD | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAR | CAS | 124.1° | 109.5° |
| CAR | CAQ | H8 | 109.5° | 109.5° |
| CAR | CAQ | H9 | 109.5° | 109.4° |
| CAR | CAQ | H10 | 109.5° | 109.5° |
| CAQ | CAR | H11 | 105.7° | 109.5° |
| CAQ | CAR | H12 | 105.7° | 109.4° |
| CAR | CAS | CAT | 119.4° | 109.5° |
| CAS | CAR | H11 | 105.7° | 109.5° |
| CAS | CAR | H12 | 105.7° | 109.5° |
| CAR | CAS | H13 | 107.0° | 109.5° |
| CAR | CAS | H14 | 106.9° | 109.5° |
| CAS | CAT | CAU | 119.9° | 120.0° |
| CAT | CAS | H13 | 106.9° | 109.5° |
| CAT | CAS | H14 | 107.0° | 109.4° |
| CAS | CAT | H15 | 120.0° | 120.0° |
| CAT | CAU | CAV | 120.6° | 120.0° |
| CAU | CAT | H15 | 120.1° | 119.9° |
| CAT | CAU | H16 | 119.7° | 120.0° |
| CAU | CAV | CAW | 117.6° | 109.5° |
| CAV | CAU | H16 | 119.7° | 120.0° |
| CAU | CAV | H17 | 107.4° | 109.4° |
| CAU | CAV | H18 | 107.4° | 109.4° |
| CAE | CAI | CBE | 118.4° | 119.6° |
| CAI | CAE | CAF | 119.5° | 121.0° |
| CAI | CAE | H1 | 120.3° | 119.5° |
| CAE | CAI | H5 | 120.8° | 120.2° |
| CAI | CBE | CAJ | 117.3° | 121.3° |
| CAI | CBE | CBF | 123.4° | 119.4° |
| CBE | CAI | H5 | 120.8° | 120.2° |
| CAE | CAF | CAK | 121.3° | 121.0° |
| CAF | CAE | H1 | 120.3° | 119.5° |
| CAE | CAF | H2 | 119.3° | 119.5° |
| CBE | CAJ | CAG | 123.9° | 119.6° |
| CAJ | CBE | CBF | 119.3° | 119.3° |
| CBE | CAJ | H6 | 118.0° | 120.1° |
| CAJ | CAG | CAH | 116.3° | 121.0° |
| CAJ | CAG | H3 | 121.9° | 119.5° |
| CAG | CAJ | H6 | 118.0° | 120.2° |
| CBE | CBF | CAK | 117.4° | 119.3° |
| CBE | CBF | CBD | 118.8° | 119.4° |
| CAV | CAW | CAX | 116.0° | 109.5° |
| CAW | CAV | H17 | 107.4° | 109.5° |
| CAW | CAV | H18 | 107.4° | 109.5° |
| CAV | CAW | H19 | 107.8° | 109.5° |
| CAV | CAW | H20 | 107.8° | 109.5° |
| CAF | CAK | CBF | 120.1° | 119.6° |
| CAK | CAF | H2 | 119.4° | 119.5° |
| CAF | CAK | H7 | 120.0° | 120.2° |
| CAG | CAH | CBD | 123.4° | 121.0° |
| CAH | CAG | H3 | 121.8° | 119.5° |
| CAG | CAH | H4 | 118.3° | 119.5° |
| CAK | CBF | CBD | 123.8° | 121.3° |
| CBF | CAK | H7 | 120.0° | 120.1° |
| CBF | CBD | CAH | 118.2° | 119.6° |
| CBF | CBD | CBG | 124.3° | 120.2° |
| CAW | CAX | CAY | 123.2° | 120.0° |
| CAX | CAW | H19 | 107.8° | 109.4° |
| CAX | CAW | H20 | 107.8° | 109.5° |
| CAW | CAX | H21 | 118.4° | 120.0° |
| CAH | CBD | CBG | 117.5° | 120.1° |
| CBD | CAH | H4 | 118.3° | 119.5° |
| CAX | CAY | CAZ | 122.6° | 120.0° |
| CAY | CAX | H21 | 118.4° | 120.0° |
| CAX | CAY | H22 | 118.7° | 120.0° |
| CBD | CBG | OBC | 110.4° | 109.5° |
| CBD | CBG | PBH | 114.4° | 109.5° |
| CBD | CBG | H27 | 108.0° | 109.5° |
| CAY | CAZ | CBA | 121.8° | 120.0° |
| CAZ | CAY | H22 | 118.7° | 120.0° |
| CAY | CAZ | H23 | 119.1° | 120.0° |
| CAZ | CBA | CBB | 117.9° | 120.0° |
| CBA | CAZ | H23 | 119.1° | 120.0° |
| CAZ | CBA | H24 | 121.0° | 120.0° |
| CBA | CBB | OBC | 119.8° | 109.5° |
| CBB | CBA | H24 | 121.1° | 120.0° |
| CBA | CBB | H25 | 106.8° | 109.5° |
| CBA | CBB | H26 | 106.8° | 109.4° |
| OBC | CBG | PBH | 109.0° | 109.5° |
| CBG | OBC | CBB | 119.7° | 114.0° |
| OBC | CBG | H27 | 110.0° | 109.4° |
| CBG | PBH | OAB | 113.8° | 109.5° |
| CBG | PBH | OAD | 121.5° | 109.5° |
| CBG | PBH | OAC | 106.4° | 109.5° |
| PBH | CBG | H27 | 104.7° | 109.5° |
| OAB | PBH | OAD | 105.4° | 109.4° |
| OAB | PBH | OAC | 106.4° | 109.5° |
| OBC | CBB | H25 | 106.8° | 109.5° |
| OBC | CBB | H26 | 106.8° | 109.4° |
| OAD | PBH | OAC | 101.9° | 109.5° |
| PBH | OAD | H29 | 109.5° | 114.0° |
| PBH | OAC | H28 | 109.5° | 114.0° |
| H8 | CAQ | H9 | 109.4° | 109.4° |
| H8 | CAQ | H10 | 109.5° | 109.5° |
| H9 | CAQ | H10 | 109.5° | 109.5° |
| H11 | CAR | H12 | 109.5° | 109.4° |
| H13 | CAS | H14 | 109.4° | 109.4° |
| H17 | CAV | H18 | 109.5° | 109.5° |
| H19 | CAW | H20 | 109.5° | 109.4° |
| H25 | CBB | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAR | CAS | H11 | 122.0° | 120.0° |
| CAQ | CAR | CAS | H12 | 122.0° | 120.0° |
| CAQ | CAR | CAS | CAT | 64.1° | 180.0° |
| CAR | CAQ | H8 | H9 | 120.0° | 119.9° |
| CAR | CAQ | H8 | H10 | 120.0° | 120.1° |
| CAR | CAQ | H9 | H10 | 120.0° | 120.1° |
| CAQ | CAR | H11 | H12 | 113.4° | 119.9° |
| CAQ | CAR | CAS | H13 | 57.4° | 60.0° |
| CAQ | CAR | CAS | H14 | 174.5° | 60.0° |
| CAR | CAS | CAT | H13 | 121.4° | 120.1° |
| CAR | CAS | CAT | H14 | 121.4° | 120.0° |
| CAR | CAS | CAT | CAU | 153.7° | 127.7° |
| CAS | CAR | CAQ | H8 | 180.0° | 60.0° |
| CAS | CAR | CAQ | H9 | 60.0° | 59.9° |
| CAS | CAR | CAQ | H10 | 60.0° | 180.0° |
| CAS | CAR | H11 | H12 | 113.4° | 120.0° |
| CAR | CAS | H13 | H14 | 115.5° | 120.0° |
| CAR | CAS | CAT | H15 | 26.3° | 52.2° |
| CAS | CAT | CAU | H15 | 180.0° | 179.9° |
| CAS | CAT | CAU | CAV | 1.0° | 9.0° |
| CAT | CAS | CAR | H11 | 174.0° | 59.9° |
| CAT | CAS | CAR | H12 | 57.9° | 60.0° |
| CAT | CAS | H13 | H14 | 115.5° | 119.9° |
| CAS | CAT | CAU | H16 | 179.0° | 171.0° |
| CAT | CAU | CAV | H16 | 180.0° | 180.0° |
| CAT | CAU | CAV | CAW | 126.6° | 125.1° |
| CAU | CAT | CAS | H13 | 32.2° | 7.6° |
| CAU | CAT | CAS | H14 | 84.9° | 112.3° |
| CAT | CAU | CAV | H17 | 5.4° | 115.0° |
| CAT | CAU | CAV | H18 | 112.3° | 5.0° |
| CAU | CAV | CAW | H17 | 121.2° | 119.9° |
| CAU | CAV | CAW | H18 | 121.1° | 120.0° |
| CAU | CAV | CAW | CAX | 79.1° | 180.0° |
| CAV | CAU | CAT | H15 | 179.0° | 171.1° |
| CAU | CAV | H17 | H18 | 116.3° | 120.0° |
| CAU | CAV | CAW | H19 | 41.9° | 60.0° |
| CAU | CAV | CAW | H20 | 160.0° | 60.0° |
| CAE | CAI | CBE | H5 | 180.0° | 179.9° |
| CAI | CAE | CAF | H1 | 180.0° | 179.8° |
| CAE | CAI | CBE | CAJ | 179.3° | 180.0° |
| CAE | CAI | CBE | CBF | 0.4° | 0.6° |
| CAI | CAE | CAF | CAK | 0.5° | 0.2° |
| CAI | CAE | CAF | H2 | 179.5° | 179.8° |
| CBE | CAI | CAE | CAF | 0.0° | 0.0° |
| CAI | CBE | CAJ | CBF | 179.7° | 179.4° |
| CAI | CBE | CAJ | CAG | 178.6° | 180.0° |
| CAI | CBE | CBF | CAK | 1.3° | 0.9° |
| CAI | CBE | CBF | CBD | 180.0° | 180.0° |
| CBE | CAI | CAE | H1 | 180.0° | 179.7° |
| CAI | CBE | CAJ | H6 | 1.4° | 0.0° |
| CAE | CAF | CAK | H2 | 180.0° | 180.0° |
| CAE | CAF | CAK | CBF | 1.5° | 0.0° |
| CAF | CAE | CAI | H5 | 180.0° | 180.0° |
| CAE | CAF | CAK | H7 | 178.5° | 179.9° |
| CBE | CAJ | CAG | H6 | 180.0° | 180.0° |
| CBE | CAJ | CAG | CAH | 3.0° | 0.0° |
| CAJ | CBE | CBF | CAK | 178.4° | 179.7° |
| CAJ | CBE | CBF | CBD | 0.3° | 0.5° |
| CBE | CAJ | CAG | H3 | 177.0° | 179.4° |
| CAJ | CBE | CAI | H5 | 0.7° | 0.1° |
| CAG | CAJ | CBE | CBF | 1.6° | 0.6° |
| CAJ | CAG | CAH | H3 | 180.0° | 179.4° |
| CAJ | CAG | CAH | CBD | 3.3° | 0.6° |
| CAJ | CAG | CAH | H4 | 176.7° | 179.5° |
| CBE | CBF | CAK | CAF | 1.9° | 0.6° |
| CBE | CBF | CAK | CBD | 178.6° | 179.2° |
| CBE | CBF | CBD | CAH | 0.5° | 0.0° |
| CBE | CBF | CBD | CBG | 179.6° | 179.4° |
| CBF | CBE | CAI | H5 | 179.6° | 179.5° |
| CBF | CBE | CAJ | H6 | 178.4° | 179.5° |
| CBE | CBF | CAK | H7 | 178.2° | 179.5° |
| CAV | CAW | CAX | H19 | 121.0° | 120.0° |
| CAV | CAW | CAX | H20 | 121.0° | 120.1° |
| CAV | CAW | CAX | CAY | 176.7° | 123.7° |
| CAW | CAV | CAU | H16 | 53.4° | 54.9° |
| CAW | CAV | H17 | H18 | 116.3° | 120.1° |
| CAV | CAW | H19 | H20 | 117.0° | 120.0° |
| CAV | CAW | CAX | H21 | 3.3° | 56.3° |
| CAF | CAK | CBF | H7 | 180.0° | 179.9° |
| CAF | CAK | CBF | CBD | 179.6° | 179.7° |
| CAK | CAF | CAE | H1 | 179.5° | 180.0° |
| CAG | CAH | CBD | CBF | 2.1° | 0.6° |
| CAG | CAH | CBD | H4 | 180.0° | 180.0° |
| CAG | CAH | CBD | CBG | 178.0° | 180.0° |
| CAH | CAG | CAJ | H6 | 177.0° | 180.0° |
| CAK | CBF | CBD | CAH | 178.1° | 179.1° |
| CAK | CBF | CBD | CBG | 1.8° | 0.3° |
| CBF | CAK | CAF | H2 | 178.5° | 180.0° |
| CBF | CBD | CAH | CBG | 179.9° | 179.4° |
| CBF | CBD | CBG | OBC | 86.4° | 75.5° |
| CBF | CBD | CBG | PBH | 150.2° | 164.4° |
| CBF | CBD | CAH | H4 | 177.9° | 179.4° |
| CBD | CBF | CAK | H7 | 0.4° | 0.4° |
| CBF | CBD | CBG | H27 | 34.0° | 44.4° |
| CAW | CAX | CAY | H21 | 180.0° | 180.0° |
| CAW | CAX | CAY | CAZ | 1.9° | 6.5° |
| CAX | CAW | CAV | H17 | 159.8° | 60.1° |
| CAX | CAW | CAV | H18 | 42.1° | 60.0° |
| CAX | CAW | H19 | H20 | 117.0° | 120.0° |
| CAW | CAX | CAY | H22 | 178.1° | 173.5° |
| CAH | CBD | CBG | OBC | 93.5° | 105.0° |
| CAH | CBD | CBG | PBH | 29.9° | 15.0° |
| CBD | CAH | CAG | H3 | 176.7° | 180.0° |
| CAH | CBD | CBG | H27 | 146.2° | 135.0° |
| CAX | CAY | CAZ | H22 | 180.0° | 180.0° |
| CAX | CAY | CAZ | CBA | 63.7° | 174.3° |
| CAY | CAX | CAW | H19 | 55.8° | 3.7° |
| CAY | CAX | CAW | H20 | 62.3° | 116.2° |
| CAX | CAY | CAZ | H23 | 116.3° | 5.7° |
| CBD | CBG | OBC | PBH | 126.5° | 120.1° |
| CBD | CBG | OBC | H27 | 119.2° | 119.9° |
| CBD | CBG | PBH | H27 | 118.1° | 120.0° |
| CBD | CBG | PBH | OAB | 28.5° | 72.1° |
| CBD | CBG | OBC | CBB | 54.3° | 165.8° |
| CBD | CBG | PBH | OAD | 99.1° | 47.9° |
| CBD | CBG | PBH | OAC | 145.3° | 167.9° |
| CBG | CBD | CAH | H4 | 2.0° | 0.0° |
| CAY | CAZ | CBA | H23 | 180.0° | 179.9° |
| CAY | CAZ | CBA | CBB | 178.2° | 180.0° |
| CAZ | CAY | CAX | H21 | 178.1° | 173.5° |
| CAY | CAZ | CBA | H24 | 1.8° | 0.1° |
| CAZ | CBA | CBB | H24 | 180.0° | 179.9° |
| CAZ | CBA | CBB | OBC | 69.2° | 135.0° |
| CBA | CAZ | CAY | H22 | 116.3° | 5.7° |
| CAZ | CBA | CBB | H25 | 52.3° | 105.0° |
| CAZ | CBA | CBB | H26 | 169.3° | 15.1° |
| CBA | CBB | OBC | CBG | 92.1° | 174.5° |
| CBA | CBB | OBC | H25 | 121.5° | 120.1° |
| CBA | CBB | OBC | H26 | 121.5° | 119.9° |
| CBB | CBA | CAZ | H23 | 1.8° | 0.1° |
| CBA | CBB | H25 | H26 | 115.3° | 120.0° |
| OBC | CBG | PBH | H27 | 117.7° | 120.0° |
| OBC | CBG | PBH | OAB | 95.7° | 47.9° |
| OBC | CBG | PBH | OAD | 136.7° | 167.9° |
| OBC | CBG | PBH | OAC | 21.1° | 72.1° |
| CBG | OBC | CBB | H25 | 146.5° | 65.5° |
| CBG | OBC | CBB | H26 | 29.4° | 54.5° |
| CBG | PBH | OAB | OAD | 135.5° | 120.0° |
| CBG | PBH | OAB | OAC | 116.9° | 120.0° |
| PBH | CBG | OBC | CBB | 179.2° | 74.1° |
| CBG | PBH | OAD | OAC | 117.9° | 120.0° |
| CBG | PBH | OAC | H28 | 121.7° | 60.2° |
| CBG | PBH | OAD | H29 | 131.2° | 60.0° |
| OAB | PBH | OAD | OAC | 110.9° | 120.0° |
| OAB | PBH | CBG | H27 | 146.6° | 167.9° |
| OAB | PBH | OAC | H28 | 0.0° | 59.8° |
| OAB | PBH | OAD | H29 | 0.0° | 60.0° |
| OBC | CBB | CBA | H24 | 110.8° | 45.1° |
| OBC | CBB | H25 | H26 | 115.3° | 120.0° |
| CBB | OBC | CBG | H27 | 64.9° | 45.9° |
| OAD | PBH | CBG | H27 | 19.0° | 72.1° |
| OAD | PBH | OAC | H28 | 110.2° | 179.8° |
| OAC | PBH | CBG | H27 | 96.6° | 47.9° |
| OAC | PBH | OAD | H29 | 110.9° | 180.0° |
| H1 | CAE | CAF | H2 | 0.5° | 0.0° |
| H1 | CAE | CAI | H5 | 0.0° | 0.2° |
| H2 | CAF | CAK | H7 | 1.4° | 0.1° |
| H3 | CAG | CAH | H4 | 3.3° | 0.0° |
| H3 | CAG | CAJ | H6 | 3.0° | 0.6° |
| H8 | CAQ | H9 | H10 | 120.0° | 120.0° |
| H8 | CAQ | CAR | H11 | 58.0° | 60.1° |
| H8 | CAQ | CAR | H12 | 58.0° | 180.0° |
| H9 | CAQ | CAR | H11 | 62.0° | 180.0° |
| H9 | CAQ | CAR | H12 | 178.0° | 60.0° |
| H10 | CAQ | CAR | H11 | 178.0° | 59.9° |
| H10 | CAQ | CAR | H12 | 62.0° | 60.0° |
| H11 | CAR | CAS | H13 | 64.6° | 180.0° |
| H11 | CAR | CAS | H14 | 52.5° | 60.0° |
| H12 | CAR | CAS | H13 | 179.4° | 60.0° |
| H12 | CAR | CAS | H14 | 63.5° | 180.0° |
| H13 | CAS | CAT | H15 | 147.7° | 172.3° |
| H14 | CAS | CAT | H15 | 95.1° | 67.7° |
| H15 | CAT | CAU | H16 | 1.0° | 8.9° |
| H16 | CAU | CAV | H17 | 174.6° | 65.0° |
| H16 | CAU | CAV | H18 | 67.7° | 175.0° |
| H17 | CAV | CAW | H19 | 79.3° | 180.0° |
| H17 | CAV | CAW | H20 | 38.8° | 60.0° |
| H18 | CAV | CAW | H19 | 163.0° | 60.0° |
| H18 | CAV | CAW | H20 | 78.9° | 179.9° |
| H19 | CAW | CAX | H21 | 124.2° | 176.3° |
| H20 | CAW | CAX | H21 | 117.7° | 63.8° |
| H21 | CAX | CAY | H22 | 1.9° | 6.5° |
| H22 | CAY | CAZ | H23 | 63.7° | 174.3° |
| H23 | CAZ | CBA | H24 | 178.2° | 180.0° |
| H24 | CBA | CBB | H25 | 127.7° | 75.0° |
| H24 | CBA | CBB | H26 | 10.7° | 165.0° |
