958
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAS | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CAT | sing | 1.51Å | 1.39Å | |
| CAT | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | CAP | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | CAN | sing | 1.48Å | 1.33Å | |
| CAN | NAM | doub | 1.31Å | 1.33Å | Aromatic |
| CAN | OAO | sing | 1.35Å | 1.26Å | Aromatic |
| NAM | NAL | sing | 1.29Å | 1.26Å | Aromatic |
| OAO | CAK | sing | 1.34Å | 1.30Å | Aromatic |
| CBB | NBA | sing | 1.47Å | 1.48Å | |
| NAL | CAK | doub | 1.30Å | 1.33Å | Aromatic |
| CAK | CAJ | sing | 1.51Å | 1.53Å | |
| CAJ | N7 | sing | 1.46Å | 1.51Å | |
| NBA | CBC | sing | 1.47Å | 1.47Å | |
| NBA | C8 | sing | 1.38Å | 1.35Å | |
| N7 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| N7 | C5 | sing | 1.39Å | 1.35Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.32Å | Aromatic |
| O6 | C6 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.41Å | 1.34Å | |
| C5 | C4 | doub | 1.39Å | 1.34Å | Aromatic |
| N9 | C4 | sing | 1.33Å | 1.32Å | Aromatic |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | N3 | sing | 1.39Å | 1.34Å | |
| N1 | CAY | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.34Å | 1.34Å | |
| N3 | C2 | sing | 1.35Å | 1.33Å | |
| N3 | CAW | sing | 1.47Å | 1.48Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| CAV | H1 | sing | 1.09Å | 1.10Å | |
| CAV | H2 | sing | 1.09Å | 1.10Å | |
| CAV | H3 | sing | 1.09Å | 1.10Å | |
| CAU | H4 | sing | 1.08Å | 1.08Å | |
| CAS | H5 | sing | 1.08Å | 1.08Å | |
| CAR | H6 | sing | 1.08Å | 1.08Å | |
| CAQ | H7 | sing | 1.08Å | 1.08Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAY | H10 | sing | 1.09Å | 1.10Å | |
| CAY | H11 | sing | 1.09Å | 1.10Å | |
| CAY | H12 | sing | 1.09Å | 1.10Å | |
| CAW | H13 | sing | 1.09Å | 1.10Å | |
| CAW | H14 | sing | 1.09Å | 1.10Å | |
| CAW | H15 | sing | 1.09Å | 1.10Å | |
| CBC | H16 | sing | 1.09Å | 1.10Å | |
| CBC | H17 | sing | 1.09Å | 1.10Å | |
| CBC | H18 | sing | 1.09Å | 1.10Å | |
| CBB | H19 | sing | 1.09Å | 1.10Å | |
| CBB | H20 | sing | 1.09Å | 1.10Å | |
| CBB | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | CAS | CAT | 119.9° | 120.3° |
| CAS | CAR | CAQ | 120.2° | 120.2° |
| CAR | CAS | H5 | 120.1° | 119.9° |
| CAS | CAR | H6 | 119.9° | 119.9° |
| CAS | CAT | CAV | 120.0° | 120.0° |
| CAS | CAT | CAU | 119.9° | 120.1° |
| CAT | CAS | H5 | 120.0° | 119.8° |
| CAR | CAQ | CAP | 119.8° | 119.8° |
| CAQ | CAR | H6 | 119.9° | 119.9° |
| CAR | CAQ | H7 | 120.1° | 120.1° |
| CAV | CAT | CAU | 120.1° | 119.9° |
| CAT | CAV | H1 | 109.5° | 109.5° |
| CAT | CAV | H2 | 109.5° | 109.5° |
| CAT | CAV | H3 | 109.4° | 109.5° |
| CAT | CAU | CAP | 120.1° | 119.9° |
| CAT | CAU | H4 | 119.9° | 120.0° |
| CAQ | CAP | CAU | 120.0° | 119.8° |
| CAQ | CAP | CAN | 121.0° | 120.1° |
| CAP | CAQ | H7 | 120.1° | 120.1° |
| CAU | CAP | CAN | 119.0° | 120.2° |
| CAP | CAU | H4 | 119.9° | 120.1° |
| CAP | CAN | NAM | 127.1° | 126.3° |
| CAP | CAN | OAO | 122.7° | 126.4° |
| NAM | CAN | OAO | 110.2° | 107.3° |
| CAN | NAM | NAL | 107.6° | 109.2° |
| CAN | OAO | CAK | 105.7° | 106.3° |
| NAM | NAL | CAK | 106.5° | 109.5° |
| OAO | CAK | NAL | 109.9° | 107.6° |
| OAO | CAK | CAJ | 120.7° | 126.1° |
| CBB | NBA | CBC | 119.7° | 111.0° |
| CBB | NBA | C8 | 124.2° | 111.0° |
| NBA | CBB | H19 | 109.5° | 109.5° |
| NBA | CBB | H20 | 109.5° | 109.5° |
| NBA | CBB | H21 | 109.5° | 109.5° |
| NAL | CAK | CAJ | 129.3° | 126.2° |
| CAK | CAJ | N7 | 121.5° | 109.5° |
| CAK | CAJ | H8 | 106.4° | 109.5° |
| CAK | CAJ | H9 | 106.4° | 109.4° |
| CAJ | N7 | C8 | 129.7° | 126.6° |
| CAJ | N7 | C5 | 123.7° | 126.7° |
| N7 | CAJ | H8 | 106.4° | 109.5° |
| N7 | CAJ | H9 | 106.4° | 109.5° |
| CBC | NBA | C8 | 116.1° | 111.0° |
| NBA | CBC | H16 | 109.5° | 109.5° |
| NBA | CBC | H17 | 109.4° | 109.5° |
| NBA | CBC | H18 | 109.5° | 109.4° |
| NBA | C8 | N7 | 133.6° | 125.3° |
| NBA | C8 | N9 | 117.6° | 125.3° |
| C8 | N7 | C5 | 106.3° | 106.7° |
| N7 | C8 | N9 | 108.7° | 109.4° |
| N7 | C5 | C6 | 134.0° | 134.4° |
| N7 | C5 | C4 | 107.9° | 106.4° |
| C8 | N9 | C4 | 108.3° | 110.0° |
| O6 | C6 | C5 | 122.2° | 120.4° |
| O6 | C6 | N1 | 117.3° | 120.4° |
| C6 | C5 | C4 | 118.1° | 119.2° |
| C5 | C6 | N1 | 120.5° | 119.3° |
| C5 | C4 | N9 | 108.7° | 107.5° |
| C5 | C4 | N3 | 121.5° | 118.8° |
| N9 | C4 | N3 | 129.8° | 133.7° |
| C6 | N1 | CAY | 119.9° | 119.5° |
| C6 | N1 | C2 | 120.6° | 121.0° |
| C4 | N3 | C2 | 120.1° | 120.1° |
| C4 | N3 | CAW | 119.8° | 119.9° |
| CAY | N1 | C2 | 119.5° | 119.5° |
| N1 | CAY | H10 | 109.5° | 109.5° |
| N1 | CAY | H11 | 109.5° | 109.5° |
| N1 | CAY | H12 | 109.5° | 109.5° |
| N1 | C2 | N3 | 119.2° | 121.6° |
| N1 | C2 | O2 | 120.6° | 119.2° |
| C2 | N3 | CAW | 120.1° | 120.0° |
| N3 | C2 | O2 | 120.2° | 119.2° |
| N3 | CAW | H13 | 109.5° | 109.4° |
| N3 | CAW | H14 | 109.4° | 109.5° |
| N3 | CAW | H15 | 109.5° | 109.5° |
| H1 | CAV | H2 | 109.5° | 109.5° |
| H1 | CAV | H3 | 109.4° | 109.5° |
| H2 | CAV | H3 | 109.5° | 109.4° |
| H8 | CAJ | H9 | 109.5° | 109.4° |
| H10 | CAY | H11 | 109.5° | 109.5° |
| H10 | CAY | H12 | 109.5° | 109.5° |
| H11 | CAY | H12 | 109.5° | 109.5° |
| H13 | CAW | H14 | 109.4° | 109.5° |
| H13 | CAW | H15 | 109.5° | 109.5° |
| H14 | CAW | H15 | 109.5° | 109.5° |
| H16 | CBC | H17 | 109.5° | 109.5° |
| H16 | CBC | H18 | 109.5° | 109.4° |
| H17 | CBC | H18 | 109.5° | 109.5° |
| H19 | CBB | H20 | 109.4° | 109.4° |
| H19 | CBB | H21 | 109.5° | 109.5° |
| H20 | CBB | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | CAS | CAT | H5 | 180.0° | 180.0° |
| CAS | CAR | CAQ | H6 | 180.0° | 180.0° |
| CAR | CAS | CAT | CAV | 180.0° | 180.0° |
| CAR | CAS | CAT | CAU | 0.3° | 0.3° |
| CAS | CAR | CAQ | CAP | 0.6° | 0.2° |
| CAS | CAR | CAQ | H7 | 179.4° | 180.0° |
| CAT | CAS | CAR | CAQ | 0.1° | 0.0° |
| CAS | CAT | CAV | CAU | 179.7° | 179.7° |
| CAS | CAT | CAU | CAP | 1.1° | 0.3° |
| CAS | CAT | CAV | H1 | 90.1° | 90.3° |
| CAS | CAT | CAV | H2 | 149.9° | 29.7° |
| CAS | CAT | CAV | H3 | 29.8° | 149.7° |
| CAS | CAT | CAU | H4 | 178.9° | 179.8° |
| CAT | CAS | CAR | H6 | 180.0° | 180.0° |
| CAR | CAQ | CAP | H7 | 180.0° | 179.8° |
| CAR | CAQ | CAP | CAU | 1.4° | 0.2° |
| CAR | CAQ | CAP | CAN | 179.2° | 179.7° |
| CAQ | CAR | CAS | H5 | 179.9° | 180.0° |
| CAV | CAT | CAU | CAP | 179.2° | 180.0° |
| CAT | CAV | H1 | H2 | 120.0° | 120.0° |
| CAT | CAV | H1 | H3 | 120.0° | 120.0° |
| CAT | CAV | H2 | H3 | 120.0° | 120.0° |
| CAV | CAT | CAU | H4 | 0.8° | 0.1° |
| CAV | CAT | CAS | H5 | 0.0° | 0.0° |
| CAT | CAU | CAP | CAQ | 1.6° | 0.0° |
| CAT | CAU | CAP | H4 | 180.0° | 179.9° |
| CAT | CAU | CAP | CAN | 179.5° | 180.0° |
| CAU | CAT | CAV | H1 | 90.2° | 90.0° |
| CAU | CAT | CAV | H2 | 29.8° | 150.0° |
| CAU | CAT | CAV | H3 | 149.9° | 30.0° |
| CAU | CAT | CAS | H5 | 179.7° | 179.7° |
| CAQ | CAP | CAU | CAN | 177.9° | 179.9° |
| CAQ | CAP | CAN | NAM | 3.7° | 180.0° |
| CAQ | CAP | CAN | OAO | 173.6° | 0.4° |
| CAQ | CAP | CAU | H4 | 178.4° | 180.0° |
| CAP | CAQ | CAR | H6 | 179.4° | 179.8° |
| CAU | CAP | CAN | NAM | 178.5° | 0.0° |
| CAU | CAP | CAN | OAO | 4.2° | 179.7° |
| CAU | CAP | CAQ | H7 | 178.6° | 180.0° |
| CAP | CAN | NAM | OAO | 177.6° | 179.7° |
| CAP | CAN | NAM | NAL | 178.9° | 180.0° |
| CAP | CAN | OAO | CAK | 179.7° | 180.0° |
| CAN | CAP | CAU | H4 | 0.5° | 0.1° |
| CAN | CAP | CAQ | H7 | 0.8° | 0.1° |
| NAM | CAN | OAO | CAK | 1.9° | 0.3° |
| CAN | NAM | NAL | CAK | 0.2° | 0.2° |
| OAO | CAN | NAM | NAL | 1.4° | 0.3° |
| CAN | OAO | CAK | NAL | 1.8° | 0.2° |
| CAN | OAO | CAK | CAJ | 179.2° | 180.0° |
| NAM | NAL | CAK | OAO | 1.0° | 0.0° |
| NAM | NAL | CAK | CAJ | 178.1° | 179.9° |
| OAO | CAK | NAL | CAJ | 177.1° | 179.9° |
| OAO | CAK | CAJ | N7 | 143.9° | 85.1° |
| OAO | CAK | CAJ | H8 | 94.5° | 34.9° |
| OAO | CAK | CAJ | H9 | 22.2° | 154.9° |
| CBB | NBA | CBC | C8 | 178.7° | 123.9° |
| CBB | NBA | C8 | N7 | 0.0° | 74.7° |
| CBB | NBA | C8 | N9 | 175.6° | 104.9° |
| CBB | NBA | CBC | H16 | 180.0° | 64.0° |
| CBB | NBA | CBC | H17 | 60.0° | 56.1° |
| CBB | NBA | CBC | H18 | 60.0° | 176.1° |
| NBA | CBB | H19 | H20 | 120.0° | 120.0° |
| NBA | CBB | H19 | H21 | 120.0° | 120.0° |
| NBA | CBB | H20 | H21 | 120.0° | 120.1° |
| NAL | CAK | CAJ | N7 | 39.3° | 95.0° |
| NAL | CAK | CAJ | H8 | 82.4° | 144.9° |
| NAL | CAK | CAJ | H9 | 161.0° | 25.0° |
| CAK | CAJ | N7 | H8 | 121.7° | 120.1° |
| CAK | CAJ | N7 | H9 | 121.7° | 120.0° |
| CAK | CAJ | N7 | C8 | 114.8° | 90.3° |
| CAK | CAJ | N7 | C5 | 72.1° | 89.6° |
| CAK | CAJ | H8 | H9 | 114.6° | 119.9° |
| CAJ | N7 | C8 | NBA | 7.2° | 0.2° |
| CAJ | N7 | C8 | C5 | 174.1° | 179.9° |
| CAJ | N7 | C8 | N9 | 177.0° | 179.8° |
| CAJ | N7 | C5 | C6 | 4.5° | 0.0° |
| CAJ | N7 | C5 | C4 | 177.0° | 180.0° |
| N7 | CAJ | H8 | H9 | 114.5° | 120.0° |
| CBC | NBA | C8 | N7 | 178.6° | 161.4° |
| CBC | NBA | C8 | N9 | 5.8° | 19.0° |
| NBA | CBC | H16 | H17 | 120.0° | 120.1° |
| NBA | CBC | H16 | H18 | 120.0° | 120.0° |
| NBA | CBC | H17 | H18 | 120.0° | 120.0° |
| CBC | NBA | CBB | H19 | 180.0° | 58.8° |
| CBC | NBA | CBB | H20 | 60.0° | 178.7° |
| CBC | NBA | CBB | H21 | 60.0° | 61.3° |
| NBA | C8 | N7 | N9 | 175.9° | 179.6° |
| NBA | C8 | N7 | C5 | 178.8° | 179.9° |
| NBA | C8 | N9 | C4 | 178.8° | 180.0° |
| C8 | NBA | CBC | H16 | 1.3° | 59.9° |
| C8 | NBA | CBC | H17 | 121.3° | 180.0° |
| C8 | NBA | CBC | H18 | 118.7° | 60.0° |
| C8 | NBA | CBB | H19 | 1.4° | 65.1° |
| C8 | NBA | CBB | H20 | 118.5° | 54.8° |
| C8 | NBA | CBB | H21 | 121.4° | 174.8° |
| C8 | N7 | C5 | C6 | 179.0° | 180.0° |
| C8 | N7 | C5 | C4 | 2.5° | 0.1° |
| N7 | C8 | N9 | C4 | 2.2° | 0.3° |
| C8 | N7 | CAJ | H8 | 6.9° | 149.6° |
| C8 | N7 | CAJ | H9 | 123.6° | 29.6° |
| C5 | N7 | C8 | N9 | 2.9° | 0.2° |
| N7 | C5 | C6 | O6 | 1.7° | 0.0° |
| N7 | C5 | C6 | C4 | 178.4° | 180.0° |
| N7 | C5 | C4 | N9 | 1.2° | 0.1° |
| N7 | C5 | C6 | N1 | 178.3° | 180.0° |
| N7 | C5 | C4 | N3 | 178.7° | 180.0° |
| C5 | N7 | CAJ | H8 | 166.2° | 30.5° |
| C5 | N7 | CAJ | H9 | 49.6° | 150.4° |
| C8 | N9 | C4 | C5 | 0.6° | 0.3° |
| C8 | N9 | C4 | N3 | 179.5° | 179.9° |
| O6 | C6 | C5 | N1 | 180.0° | 180.0° |
| O6 | C6 | C5 | C4 | 180.0° | 180.0° |
| O6 | C6 | N1 | CAY | 0.2° | 0.0° |
| O6 | C6 | N1 | C2 | 180.0° | 180.0° |
| C6 | C5 | C4 | N9 | 180.0° | 179.8° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C5 | C6 | N1 | CAY | 179.8° | 180.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C5 | C4 | N9 | N3 | 179.9° | 179.8° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C5 | C4 | N3 | CAW | 179.9° | 180.0° |
| N9 | C4 | N3 | C2 | 180.0° | 179.8° |
| N9 | C4 | N3 | CAW | 0.1° | 0.2° |
| C6 | N1 | CAY | C2 | 179.9° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | O2 | 180.0° | 180.0° |
| C6 | N1 | CAY | H10 | 180.0° | 90.0° |
| C6 | N1 | CAY | H11 | 60.0° | 150.0° |
| C6 | N1 | CAY | H12 | 60.0° | 30.0° |
| C4 | N3 | C2 | N1 | 0.1° | 0.0° |
| C4 | N3 | C2 | CAW | 179.9° | 180.0° |
| C4 | N3 | C2 | O2 | 180.0° | 180.0° |
| C4 | N3 | CAW | H13 | 180.0° | 90.1° |
| C4 | N3 | CAW | H14 | 60.0° | 149.9° |
| C4 | N3 | CAW | H15 | 60.0° | 29.9° |
| CAY | N1 | C2 | N3 | 179.8° | 179.9° |
| CAY | N1 | C2 | O2 | 0.2° | 0.0° |
| N1 | CAY | H10 | H11 | 120.0° | 120.0° |
| N1 | CAY | H10 | H12 | 120.0° | 120.0° |
| N1 | CAY | H11 | H12 | 120.0° | 120.0° |
| N1 | C2 | N3 | O2 | 180.0° | 179.9° |
| N1 | C2 | N3 | CAW | 179.9° | 179.9° |
| C2 | N1 | CAY | H10 | 0.1° | 90.0° |
| C2 | N1 | CAY | H11 | 120.2° | 30.0° |
| C2 | N1 | CAY | H12 | 119.9° | 150.0° |
| C2 | N3 | CAW | H13 | 0.1° | 90.0° |
| C2 | N3 | CAW | H14 | 120.1° | 30.0° |
| C2 | N3 | CAW | H15 | 119.9° | 150.1° |
| CAW | N3 | C2 | O2 | 0.1° | 0.0° |
| N3 | CAW | H13 | H14 | 120.0° | 120.0° |
| N3 | CAW | H13 | H15 | 120.0° | 120.0° |
| N3 | CAW | H14 | H15 | 120.0° | 120.0° |
| H1 | CAV | H2 | H3 | 120.0° | 120.1° |
| H5 | CAS | CAR | H6 | 0.0° | 0.0° |
| H6 | CAR | CAQ | H7 | 0.6° | 0.0° |
| H10 | CAY | H11 | H12 | 120.0° | 120.0° |
| H13 | CAW | H14 | H15 | 120.0° | 120.0° |
| H16 | CBC | H17 | H18 | 120.0° | 120.0° |
| H19 | CBB | H20 | H21 | 120.0° | 120.0° |
