I76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CBE | sing | 1.53Å | 1.55Å | |
| CBE | NBF | sing | 1.46Å | 1.48Å | |
| CBE | CAA | sing | 1.53Å | 1.53Å | |
| N3 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| NBF | C4 | sing | 1.36Å | 1.32Å | Aromatic |
| NBF | NAS | sing | 1.40Å | 1.25Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| CAI | CAK | doub | 1.36Å | 1.40Å | Aromatic |
| CAI | CAY | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| NAS | CAZ | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | CAZ | sing | 1.46Å | 1.41Å | Aromatic |
| C6 | NAC | sing | 1.38Å | 1.34Å | |
| CAK | CBA | sing | 1.41Å | 1.38Å | Aromatic |
| CAZ | CAY | sing | 1.48Å | 1.41Å | |
| CAY | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CBA | CAN | doub | 1.40Å | 1.38Å | Aromatic |
| CBA | CBB | sing | 1.42Å | 1.41Å | Aromatic |
| CAN | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CBB | sing | 1.40Å | 1.40Å | Aromatic |
| CLD | CAU | sing | 1.74Å | 1.72Å | |
| CBB | CAJ | doub | 1.41Å | 1.38Å | Aromatic |
| CAM | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAV | sing | 1.51Å | 1.42Å | |
| CAP | OAT | sing | 1.43Å | 1.46Å | |
| CAW | OAT | sing | 1.36Å | 1.37Å | |
| CAW | CAH | doub | 1.40Å | 1.40Å | Aromatic |
| CAV | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAH | sing | 1.36Å | 1.38Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CBE | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| NAC | H9 | sing | 0.97Å | 1.00Å | |
| NAC | H10 | sing | 0.97Å | 1.00Å | |
| CAO | H11 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAK | H13 | sing | 1.08Å | 1.08Å | |
| CAN | H14 | sing | 1.08Å | 1.08Å | |
| CAJ | H15 | sing | 1.08Å | 1.08Å | |
| CAH | H16 | sing | 1.08Å | 1.08Å | |
| CAP | H17 | sing | 1.09Å | 1.10Å | |
| CAP | H18 | sing | 1.09Å | 1.10Å | |
| CAM | H19 | sing | 1.08Å | 1.08Å | |
| CAF | H20 | sing | 1.08Å | 1.08Å | |
| CAE | H21 | sing | 1.08Å | 1.08Å | |
| CAG | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CBE | NBF | 109.9° | 109.5° |
| CAB | CBE | CAA | 110.5° | 109.4° |
| CAB | CBE | H4 | 108.0° | 109.5° |
| CBE | CAB | H5 | 109.5° | 109.5° |
| CBE | CAB | H6 | 109.4° | 109.5° |
| CBE | CAB | H7 | 109.5° | 109.5° |
| NBF | CBE | CAA | 111.2° | 109.5° |
| CBE | NBF | C4 | 121.6° | 125.2° |
| CBE | NBF | NAS | 126.2° | 125.3° |
| NBF | CBE | H4 | 108.8° | 109.5° |
| CBE | CAA | H1 | 109.5° | 109.5° |
| CBE | CAA | H2 | 109.5° | 109.5° |
| CBE | CAA | H3 | 109.5° | 109.4° |
| CAA | CBE | H4 | 108.2° | 109.5° |
| C2 | N3 | C4 | 119.6° | 120.7° |
| N3 | C2 | N1 | 122.1° | 122.6° |
| N3 | C2 | H8 | 119.0° | 118.7° |
| N3 | C4 | NBF | 132.0° | 134.5° |
| N3 | C4 | C5 | 121.2° | 118.7° |
| C2 | N1 | C6 | 121.0° | 121.1° |
| N1 | C2 | H8 | 119.0° | 118.7° |
| C4 | NBF | NAS | 112.2° | 109.4° |
| NBF | C4 | C5 | 106.8° | 106.9° |
| NBF | NAS | CAZ | 110.4° | 109.9° |
| C4 | C5 | C6 | 117.1° | 118.5° |
| C4 | C5 | CAZ | 104.2° | 106.4° |
| CAK | CAI | CAY | 120.9° | 120.8° |
| CAI | CAK | CBA | 121.0° | 120.0° |
| CAK | CAI | H12 | 119.5° | 119.6° |
| CAI | CAK | H13 | 119.5° | 120.0° |
| CAI | CAY | CAZ | 118.8° | 119.7° |
| CAI | CAY | CAO | 117.7° | 120.6° |
| CAY | CAI | H12 | 119.5° | 119.6° |
| N1 | C6 | C5 | 119.1° | 118.3° |
| N1 | C6 | NAC | 117.5° | 120.8° |
| NAS | CAZ | C5 | 106.3° | 107.4° |
| NAS | CAZ | CAY | 126.9° | 126.3° |
| C6 | C5 | CAZ | 138.7° | 135.0° |
| C5 | C6 | NAC | 123.4° | 120.8° |
| C5 | CAZ | CAY | 126.7° | 126.3° |
| C6 | NAC | H9 | 109.5° | 120.0° |
| C6 | NAC | H10 | 109.5° | 120.0° |
| CAK | CBA | CAN | 120.6° | 121.0° |
| CAK | CBA | CBB | 118.6° | 119.6° |
| CBA | CAK | H13 | 119.5° | 120.0° |
| CAZ | CAY | CAO | 123.5° | 119.7° |
| CAY | CAO | CBB | 121.2° | 119.5° |
| CAY | CAO | H11 | 119.4° | 120.3° |
| CAN | CBA | CBB | 120.8° | 119.4° |
| CBA | CAN | CAW | 119.8° | 119.6° |
| CBA | CAN | H14 | 120.1° | 120.2° |
| CBA | CBB | CAO | 120.5° | 119.5° |
| CBA | CBB | CAJ | 119.2° | 119.5° |
| CAN | CAW | OAT | 123.8° | 119.7° |
| CAN | CAW | CAH | 119.4° | 120.7° |
| CAW | CAN | H14 | 120.1° | 120.2° |
| CAO | CBB | CAJ | 120.2° | 121.0° |
| CBB | CAO | H11 | 119.4° | 120.2° |
| CLD | CAU | CAM | 118.6° | 120.0° |
| CLD | CAU | CAF | 119.2° | 120.0° |
| CBB | CAJ | CAH | 120.1° | 119.9° |
| CBB | CAJ | H15 | 120.0° | 120.0° |
| CAV | CAM | CAU | 118.9° | 120.0° |
| CAM | CAV | CAP | 121.5° | 120.0° |
| CAM | CAV | CAG | 118.5° | 120.0° |
| CAV | CAM | H19 | 120.6° | 120.0° |
| CAM | CAU | CAF | 122.2° | 120.0° |
| CAU | CAM | H19 | 120.5° | 120.0° |
| CAV | CAP | OAT | 115.3° | 109.5° |
| CAP | CAV | CAG | 119.9° | 120.0° |
| CAV | CAP | H17 | 108.0° | 109.5° |
| CAV | CAP | H18 | 108.0° | 109.5° |
| CAP | OAT | CAW | 122.9° | 117.0° |
| OAT | CAP | H17 | 108.0° | 109.5° |
| OAT | CAP | H18 | 108.0° | 109.5° |
| OAT | CAW | CAH | 116.8° | 119.6° |
| CAW | CAH | CAJ | 120.7° | 120.9° |
| CAW | CAH | H16 | 119.6° | 119.6° |
| CAV | CAG | CAE | 122.5° | 120.0° |
| CAV | CAG | H22 | 118.7° | 120.0° |
| CAU | CAF | CAE | 119.0° | 120.0° |
| CAU | CAF | H20 | 120.5° | 120.0° |
| CAH | CAJ | H15 | 120.0° | 120.0° |
| CAJ | CAH | H16 | 119.7° | 119.5° |
| CAG | CAE | CAF | 118.9° | 120.0° |
| CAG | CAE | H21 | 120.6° | 120.0° |
| CAE | CAG | H22 | 118.8° | 120.0° |
| CAE | CAF | H20 | 120.5° | 120.0° |
| CAF | CAE | H21 | 120.5° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H7 | 109.5° | 109.4° |
| H6 | CAB | H7 | 109.4° | 109.5° |
| H9 | NAC | H10 | 109.4° | 120.0° |
| H17 | CAP | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CBE | NBF | CAA | 122.8° | 120.0° |
| CAB | CBE | NBF | H4 | 118.1° | 120.0° |
| CAB | CBE | CAA | H4 | 118.1° | 120.0° |
| CAB | CBE | NBF | C4 | 94.1° | 120.0° |
| CAB | CBE | NBF | NAS | 84.1° | 60.3° |
| CAB | CBE | CAA | H1 | 180.0° | 60.0° |
| CAB | CBE | CAA | H2 | 60.0° | 60.0° |
| CAB | CBE | CAA | H3 | 60.0° | 180.0° |
| CBE | CAB | H5 | H6 | 120.0° | 120.0° |
| CBE | CAB | H5 | H7 | 120.0° | 120.0° |
| CBE | CAB | H6 | H7 | 120.0° | 120.0° |
| NBF | CBE | CAA | H4 | 119.5° | 120.1° |
| CBE | NBF | C4 | N3 | 2.0° | 0.1° |
| CBE | NBF | C4 | NAS | 178.4° | 179.7° |
| CBE | NBF | C4 | C5 | 179.4° | 180.0° |
| CBE | NBF | NAS | CAZ | 179.8° | 179.9° |
| NBF | CBE | CAA | H1 | 57.6° | 59.9° |
| NBF | CBE | CAA | H2 | 177.6° | 180.0° |
| NBF | CBE | CAA | H3 | 62.4° | 60.0° |
| NBF | CBE | CAB | H5 | 180.0° | 60.0° |
| NBF | CBE | CAB | H6 | 60.0° | 60.0° |
| NBF | CBE | CAB | H7 | 60.0° | 179.9° |
| CAA | CBE | NBF | C4 | 143.1° | 120.0° |
| CAA | CBE | NBF | NAS | 38.7° | 59.7° |
| CBE | CAA | H1 | H2 | 120.0° | 120.0° |
| CBE | CAA | H1 | H3 | 120.0° | 120.0° |
| CBE | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CBE | CAB | H5 | 56.8° | 60.0° |
| CAA | CBE | CAB | H6 | 176.9° | 180.0° |
| CAA | CBE | CAB | H7 | 63.2° | 60.0° |
| N3 | C2 | N1 | H8 | 180.0° | 179.9° |
| C2 | N3 | C4 | NBF | 178.8° | 179.9° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| N3 | C2 | N1 | C6 | 0.7° | 0.1° |
| C4 | N3 | C2 | N1 | 0.4° | 0.1° |
| N3 | C4 | NBF | C5 | 178.6° | 179.9° |
| N3 | C4 | NBF | NAS | 179.5° | 179.8° |
| N3 | C4 | C5 | C6 | 0.7° | 0.0° |
| N3 | C4 | C5 | CAZ | 178.5° | 179.9° |
| C4 | N3 | C2 | H8 | 179.7° | 180.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.1° |
| C2 | N1 | C6 | NAC | 179.8° | 180.0° |
| C4 | NBF | NAS | CAZ | 1.8° | 0.2° |
| NBF | C4 | C5 | C6 | 179.5° | 180.0° |
| NBF | C4 | C5 | CAZ | 0.3° | 0.2° |
| C4 | NBF | CBE | H4 | 23.9° | 0.0° |
| NAS | NBF | C4 | C5 | 0.9° | 0.2° |
| NBF | NAS | CAZ | C5 | 1.9° | 0.1° |
| NBF | NAS | CAZ | CAY | 178.3° | 180.0° |
| NAS | NBF | CBE | H4 | 157.8° | 179.7° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C4 | C5 | CAZ | NAS | 1.3° | 0.0° |
| C4 | C5 | C6 | CAZ | 178.9° | 179.8° |
| C4 | C5 | C6 | NAC | 179.1° | 180.0° |
| C4 | C5 | CAZ | CAY | 177.7° | 179.9° |
| CAK | CAI | CAY | H12 | 180.0° | 179.9° |
| CAI | CAK | CBA | H13 | 180.0° | 179.9° |
| CAK | CAI | CAY | CAZ | 179.6° | 179.9° |
| CAK | CAI | CAY | CAO | 2.6° | 0.2° |
| CAI | CAK | CBA | CAN | 179.9° | 180.0° |
| CAI | CAK | CBA | CBB | 1.4° | 0.2° |
| CAI | CAY | CAZ | NAS | 47.5° | 44.3° |
| CAI | CAY | CAZ | C5 | 128.2° | 135.6° |
| CAY | CAI | CAK | CBA | 0.8° | 0.0° |
| CAI | CAY | CAZ | CAO | 177.6° | 179.7° |
| CAI | CAY | CAO | CBB | 2.3° | 0.3° |
| CAI | CAY | CAO | H11 | 177.7° | 179.8° |
| CAY | CAI | CAK | H13 | 179.2° | 179.9° |
| N1 | C6 | C5 | NAC | 179.4° | 179.9° |
| N1 | C6 | C5 | CAZ | 178.5° | 179.8° |
| C6 | N1 | C2 | H8 | 179.3° | 180.0° |
| N1 | C6 | NAC | H9 | 0.0° | 16.9° |
| N1 | C6 | NAC | H10 | 120.0° | 163.1° |
| NAS | CAZ | C5 | C6 | 179.8° | 179.9° |
| NAS | CAZ | C5 | CAY | 176.4° | 179.9° |
| NAS | CAZ | CAY | CAO | 130.1° | 135.4° |
| C6 | C5 | CAZ | CAY | 3.3° | 0.0° |
| C5 | C6 | NAC | H9 | 179.5° | 163.2° |
| C5 | C6 | NAC | H10 | 60.6° | 16.8° |
| CAZ | C5 | C6 | NAC | 2.0° | 0.1° |
| C5 | CAZ | CAY | CAO | 54.1° | 44.7° |
| C6 | NAC | H9 | H10 | 120.0° | 180.0° |
| CAK | CBA | CAN | CBB | 178.7° | 179.8° |
| CAK | CBA | CAN | CAW | 179.3° | 180.0° |
| CAK | CBA | CBB | CAO | 1.6° | 0.2° |
| CAK | CBA | CBB | CAJ | 179.7° | 179.8° |
| CBA | CAK | CAI | H12 | 179.2° | 179.9° |
| CAK | CBA | CAN | H14 | 0.7° | 0.0° |
| CAZ | CAY | CAO | CBB | 180.0° | 180.0° |
| CAZ | CAY | CAO | H11 | 0.0° | 0.1° |
| CAZ | CAY | CAI | H12 | 0.4° | 0.0° |
| CAY | CAO | CBB | CBA | 0.2° | 0.1° |
| CAY | CAO | CBB | H11 | 180.0° | 179.9° |
| CAY | CAO | CBB | CAJ | 178.4° | 180.0° |
| CAO | CAY | CAI | H12 | 177.4° | 179.7° |
| CBA | CAN | CAW | H14 | 180.0° | 180.0° |
| CAN | CBA | CBB | CAO | 179.6° | 180.0° |
| CAN | CBA | CBB | CAJ | 1.0° | 0.0° |
| CBA | CAN | CAW | OAT | 179.7° | 179.9° |
| CBA | CAN | CAW | CAH | 0.0° | 0.5° |
| CAN | CBA | CAK | H13 | 0.1° | 0.1° |
| CBB | CBA | CAN | CAW | 0.6° | 0.2° |
| CBA | CBB | CAO | CAJ | 178.6° | 179.9° |
| CBA | CBB | CAJ | CAH | 0.8° | 0.0° |
| CBA | CBB | CAO | H11 | 179.8° | 180.0° |
| CBB | CBA | CAK | H13 | 178.6° | 179.7° |
| CBB | CBA | CAN | H14 | 179.4° | 179.7° |
| CBA | CBB | CAJ | H15 | 179.2° | 180.0° |
| CAN | CAW | OAT | CAP | 15.6° | 180.0° |
| CAN | CAW | OAT | CAH | 179.7° | 179.4° |
| CAN | CAW | CAH | CAJ | 0.2° | 0.6° |
| CAN | CAW | CAH | H16 | 179.8° | 179.7° |
| CAO | CBB | CAJ | CAH | 179.4° | 179.9° |
| CAO | CBB | CAJ | H15 | 0.6° | 0.1° |
| CLD | CAU | CAM | CAV | 179.8° | 180.0° |
| CLD | CAU | CAM | CAF | 179.9° | 180.0° |
| CLD | CAU | CAF | CAE | 179.7° | 180.0° |
| CLD | CAU | CAM | H19 | 0.2° | 0.0° |
| CLD | CAU | CAF | H20 | 0.3° | 0.0° |
| CBB | CAJ | CAH | CAW | 0.2° | 0.3° |
| CBB | CAJ | CAH | H15 | 180.0° | 180.0° |
| CAJ | CBB | CAO | H11 | 1.6° | 0.1° |
| CBB | CAJ | CAH | H16 | 179.8° | 180.0° |
| CAV | CAM | CAU | H19 | 180.0° | 180.0° |
| CAM | CAV | CAP | CAG | 177.1° | 179.6° |
| CAM | CAV | CAP | OAT | 168.0° | 89.7° |
| CAV | CAM | CAU | CAF | 0.3° | 0.0° |
| CAM | CAV | CAG | CAE | 1.0° | 0.6° |
| CAM | CAV | CAP | H17 | 71.2° | 150.3° |
| CAM | CAV | CAP | H18 | 47.1° | 30.4° |
| CAM | CAV | CAG | H22 | 179.0° | 179.7° |
| CAU | CAM | CAV | CAP | 178.0° | 180.0° |
| CAU | CAM | CAV | CAG | 0.9° | 0.3° |
| CAM | CAU | CAF | CAE | 0.2° | 0.0° |
| CAM | CAU | CAF | H20 | 179.8° | 180.0° |
| CAV | CAP | OAT | H17 | 120.9° | 120.0° |
| CAV | CAP | OAT | H18 | 120.9° | 120.0° |
| CAV | CAP | OAT | CAW | 167.3° | 180.0° |
| CAP | CAV | CAG | CAE | 178.2° | 179.8° |
| CAV | CAP | H17 | H18 | 117.3° | 119.9° |
| CAP | CAV | CAM | H19 | 2.0° | 0.1° |
| CAP | CAV | CAG | H22 | 1.8° | 0.0° |
| CAP | OAT | CAW | CAH | 164.1° | 0.6° |
| OAT | CAP | CAV | CAG | 9.1° | 90.0° |
| OAT | CAP | H17 | H18 | 117.3° | 120.0° |
| OAT | CAW | CAH | CAJ | 179.9° | 180.0° |
| OAT | CAW | CAN | H14 | 0.3° | 0.0° |
| OAT | CAW | CAH | H16 | 0.1° | 0.3° |
| CAW | OAT | CAP | H17 | 71.9° | 59.9° |
| CAW | OAT | CAP | H18 | 46.4° | 60.0° |
| CAW | CAH | CAJ | H16 | 180.0° | 179.7° |
| CAH | CAW | CAN | H14 | 180.0° | 179.5° |
| CAW | CAH | CAJ | H15 | 179.8° | 179.7° |
| CAV | CAG | CAE | H22 | 180.0° | 179.8° |
| CAV | CAG | CAE | CAF | 0.5° | 0.5° |
| CAG | CAV | CAP | H17 | 111.8° | 30.1° |
| CAG | CAV | CAP | H18 | 130.0° | 150.0° |
| CAG | CAV | CAM | H19 | 179.1° | 179.7° |
| CAV | CAG | CAE | H21 | 179.5° | 179.7° |
| CAU | CAF | CAE | CAG | 0.1° | 0.3° |
| CAU | CAF | CAE | H20 | 180.0° | 180.0° |
| CAF | CAU | CAM | H19 | 179.7° | 180.0° |
| CAU | CAF | CAE | H21 | 179.9° | 180.0° |
| CAG | CAE | CAF | H21 | 180.0° | 179.7° |
| CAG | CAE | CAF | H20 | 179.9° | 179.8° |
| CAF | CAE | CAG | H22 | 179.5° | 179.7° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CBE | H4 | 61.9° | 180.0° |
| H2 | CAA | CBE | H4 | 58.1° | 60.0° |
| H3 | CAA | CBE | H4 | 178.1° | 60.0° |
| H4 | CBE | CAB | H5 | 61.4° | 180.0° |
| H4 | CBE | CAB | H6 | 58.6° | 60.0° |
| H4 | CBE | CAB | H7 | 178.6° | 60.0° |
| H5 | CAB | H6 | H7 | 120.0° | 119.9° |
| H12 | CAI | CAK | H13 | 0.8° | 0.0° |
| H15 | CAJ | CAH | H16 | 0.2° | 0.0° |
| H20 | CAF | CAE | H21 | 0.1° | 0.0° |
| H21 | CAE | CAG | H22 | 0.5° | 0.0° |
