380
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.38Å | 1.36Å | |
| C1 | N2 | doub | 1.30Å | 1.35Å | |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| N1 | H1N1 | sing | 0.97Å | 1.02Å | |
| N1 | H1N2 | sing | 0.97Å | 1.02Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | N3 | sing | 1.39Å | 1.42Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| N3 | C11 | sing | 1.46Å | 1.50Å | |
| N3 | HA | sing | 0.97Å | 1.02Å | |
| C11 | C22 | sing | 1.51Å | 1.48Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.12Å | |
| C22 | N24 | sing | 1.35Å | 1.36Å | |
| C22 | O23 | doub | 1.21Å | 1.22Å | |
| N24 | C25 | sing | 1.47Å | 1.49Å | |
| N24 | H24 | sing | 0.97Å | 1.02Å | |
| C25 | C26 | sing | 1.51Å | 1.50Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| C12 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C19 | O2 | sing | 1.36Å | 1.39Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| O2 | C24 | sing | 1.43Å | 1.43Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C24 | H243 | sing | 1.09Å | 1.11Å | |
| C20 | O3 | sing | 1.36Å | 1.40Å | |
| C20 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| O3 | C32 | sing | 1.43Å | 1.44Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.12Å | |
| C32 | H323 | sing | 1.09Å | 1.12Å | |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 112.4° | 119.9° |
| N1 | C1 | C2 | 123.8° | 120.0° |
| C1 | N1 | H1N1 | 112.4° | 119.9° |
| C1 | N1 | H1N2 | 123.8° | 120.0° |
| N2 | C1 | C2 | 123.3° | 120.0° |
| C1 | N2 | HN2 | 92.5° | 120.0° |
| C1 | C2 | C3 | 121.5° | 120.1° |
| C1 | C2 | C7 | 119.3° | 120.1° |
| H1N1 | N1 | H1N2 | 123.4° | 120.0° |
| C3 | C2 | C7 | 118.3° | 119.9° |
| C2 | C3 | C4 | 121.6° | 120.0° |
| C2 | C3 | H3 | 119.2° | 120.0° |
| C2 | C7 | C6 | 120.1° | 119.9° |
| C2 | C7 | H7 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.2° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.0° |
| C3 | C4 | H4 | 120.4° | 119.9° |
| C5 | C4 | H4 | 120.4° | 120.0° |
| C4 | C5 | N3 | 122.4° | 119.9° |
| C4 | C5 | C6 | 119.4° | 120.1° |
| N3 | C5 | C6 | 117.1° | 120.0° |
| C5 | N3 | C11 | 117.3° | 120.0° |
| C5 | N3 | HA | 121.3° | 120.0° |
| C5 | C6 | C7 | 121.4° | 120.1° |
| C5 | C6 | H6 | 119.3° | 120.0° |
| C11 | N3 | HA | 121.3° | 120.0° |
| N3 | C11 | C22 | 112.6° | 109.5° |
| N3 | C11 | C12 | 117.9° | 109.5° |
| N3 | C11 | H11 | 105.0° | 109.5° |
| C22 | C11 | C12 | 110.1° | 109.4° |
| C22 | C11 | H11 | 105.0° | 109.4° |
| C11 | C22 | N24 | 121.3° | 120.0° |
| C11 | C22 | O23 | 123.0° | 120.0° |
| C12 | C11 | H11 | 105.0° | 109.5° |
| C11 | C12 | C17 | 125.0° | 119.9° |
| C11 | C12 | C16 | 116.7° | 119.9° |
| N24 | C22 | O23 | 115.2° | 120.0° |
| C22 | N24 | C25 | 108.0° | 120.0° |
| C22 | N24 | H24 | 126.0° | 120.0° |
| C25 | N24 | H24 | 126.0° | 120.0° |
| N24 | C25 | C26 | 110.6° | 109.5° |
| N24 | C25 | H251 | 111.8° | 109.5° |
| N24 | C25 | H252 | 111.8° | 109.5° |
| C26 | C25 | H251 | 111.8° | 109.5° |
| C26 | C25 | H252 | 111.8° | 109.4° |
| C25 | C26 | C27 | 114.9° | 120.0° |
| C25 | C26 | C31 | 118.2° | 120.0° |
| H251 | C25 | H252 | 98.6° | 109.4° |
| C27 | C26 | C31 | 119.9° | 120.0° |
| C26 | C27 | C28 | 119.9° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C26 | C31 | C30 | 120.5° | 120.0° |
| C26 | C31 | H31 | 119.8° | 120.1° |
| C28 | C27 | H27 | 120.0° | 120.0° |
| C27 | C28 | C29 | 119.9° | 120.0° |
| C27 | C28 | H28 | 120.0° | 120.0° |
| C29 | C28 | H28 | 120.0° | 120.0° |
| C28 | C29 | C30 | 120.5° | 120.0° |
| C28 | C29 | H29 | 119.7° | 120.0° |
| C30 | C29 | H29 | 119.8° | 119.9° |
| C29 | C30 | C31 | 119.1° | 120.0° |
| C29 | C30 | H30 | 120.5° | 120.0° |
| C31 | C30 | H30 | 120.5° | 120.0° |
| C30 | C31 | H31 | 119.7° | 120.0° |
| C17 | C12 | C16 | 118.1° | 120.2° |
| C12 | C17 | C19 | 119.7° | 120.0° |
| C12 | C17 | H17 | 120.1° | 120.0° |
| C12 | C16 | C18 | 122.5° | 120.1° |
| C12 | C16 | H16 | 118.7° | 120.0° |
| C19 | C17 | H17 | 120.1° | 120.0° |
| C17 | C19 | O2 | 122.8° | 120.0° |
| C17 | C19 | C20 | 121.0° | 119.9° |
| O2 | C19 | C20 | 116.0° | 120.1° |
| C19 | O2 | C24 | 119.6° | 106.8° |
| C19 | C20 | O3 | 117.5° | 120.1° |
| C19 | C20 | C18 | 119.3° | 119.9° |
| O2 | C24 | H241 | 119.6° | 109.5° |
| O2 | C24 | H242 | 108.6° | 109.4° |
| O2 | C24 | H243 | 108.6° | 109.5° |
| H241 | C24 | H242 | 108.6° | 109.4° |
| H241 | C24 | H243 | 108.6° | 109.5° |
| H242 | C24 | H243 | 101.4° | 109.5° |
| O3 | C20 | C18 | 122.4° | 120.1° |
| C20 | O3 | C32 | 122.5° | 106.8° |
| C20 | C18 | C16 | 119.4° | 120.0° |
| C20 | C18 | H18 | 120.3° | 120.0° |
| O3 | C32 | H321 | 122.5° | 109.5° |
| O3 | C32 | H322 | 107.6° | 109.5° |
| O3 | C32 | H323 | 107.6° | 109.5° |
| H321 | C32 | H322 | 107.6° | 109.5° |
| H321 | C32 | H323 | 107.5° | 109.4° |
| H322 | C32 | H323 | 102.2° | 109.5° |
| C18 | C16 | H16 | 118.8° | 119.9° |
| C16 | C18 | H18 | 120.3° | 120.0° |
| C7 | C6 | H6 | 119.3° | 119.9° |
| C6 | C7 | H7 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C2 | 172.5° | 180.0° |
| C1 | N1 | H1N1 | H1N2 | 172.5° | 180.0° |
| N1 | C1 | N2 | HN2 | 112.5° | 0.1° |
| N1 | C1 | C2 | C3 | 1.2° | 180.0° |
| N1 | C1 | C2 | C7 | 168.0° | 0.1° |
| N2 | C1 | N1 | H1N1 | 180.0° | 179.9° |
| N2 | C1 | N1 | H1N2 | 7.5° | 0.1° |
| N2 | C1 | C2 | C3 | 172.9° | 0.0° |
| N2 | C1 | C2 | C7 | 3.7° | 179.9° |
| C2 | C1 | N1 | H1N1 | 7.5° | 0.0° |
| C2 | C1 | N1 | H1N2 | 180.0° | 180.0° |
| C2 | C1 | N2 | HN2 | 60.0° | 180.0° |
| C1 | C2 | C3 | C7 | 169.2° | 179.9° |
| C1 | C2 | C3 | C4 | 168.1° | 180.0° |
| C1 | C2 | C3 | H3 | 11.9° | 0.0° |
| C1 | C2 | C7 | C6 | 168.2° | 179.7° |
| C1 | C2 | C7 | H7 | 11.8° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 1.3° | 0.3° |
| C3 | C2 | C7 | H7 | 178.7° | 180.0° |
| C7 | C2 | C3 | C4 | 1.2° | 0.0° |
| C7 | C2 | C3 | H3 | 178.9° | 179.9° |
| C2 | C7 | C6 | C5 | 0.4° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.6° |
| C2 | C7 | C6 | H6 | 179.6° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N3 | 168.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | C5 | N3 | C6 | 167.8° | 179.7° |
| C4 | C5 | N3 | C11 | 163.5° | 180.0° |
| C4 | C5 | N3 | HA | 16.4° | 0.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.6° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| H4 | C4 | C5 | N3 | 11.6° | 0.1° |
| H4 | C4 | C5 | C6 | 179.1° | 179.7° |
| C5 | N3 | C11 | HA | 180.0° | 180.0° |
| C5 | N3 | C11 | C22 | 150.5° | 155.0° |
| C5 | N3 | C11 | C12 | 79.6° | 85.0° |
| C5 | N3 | C11 | H11 | 36.8° | 35.0° |
| N3 | C5 | C6 | C7 | 168.9° | 179.7° |
| N3 | C5 | C6 | H6 | 11.1° | 0.3° |
| C6 | C5 | N3 | C11 | 4.3° | 0.3° |
| C6 | C5 | N3 | HA | 175.7° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.4° |
| C5 | C6 | C7 | H7 | 179.6° | 179.7° |
| N3 | C11 | C22 | C12 | 133.8° | 120.0° |
| N3 | C11 | C22 | H11 | 113.7° | 120.0° |
| N3 | C11 | C12 | H11 | 116.4° | 120.0° |
| N3 | C11 | C22 | N24 | 51.8° | 180.0° |
| N3 | C11 | C22 | O23 | 137.0° | 0.0° |
| N3 | C11 | C12 | C17 | 51.9° | 140.0° |
| N3 | C11 | C12 | C16 | 133.1° | 40.0° |
| HA | N3 | C11 | C22 | 29.5° | 25.0° |
| HA | N3 | C11 | C12 | 100.4° | 95.0° |
| HA | N3 | C11 | H11 | 143.2° | 145.0° |
| C22 | C11 | C12 | H11 | 112.5° | 119.9° |
| C11 | C22 | N24 | O23 | 171.9° | 179.9° |
| C11 | C22 | N24 | C25 | 169.1° | 180.0° |
| C11 | C22 | N24 | H24 | 10.9° | 0.0° |
| C22 | C11 | C12 | C17 | 79.1° | 100.0° |
| C22 | C11 | C12 | C16 | 95.9° | 80.1° |
| C12 | C11 | C22 | N24 | 82.0° | 60.0° |
| C12 | C11 | C22 | O23 | 89.2° | 120.1° |
| C11 | C12 | C17 | C16 | 174.9° | 180.0° |
| C11 | C12 | C17 | C19 | 175.1° | 179.8° |
| C11 | C12 | C17 | H17 | 4.9° | 0.0° |
| C11 | C12 | C16 | C18 | 176.1° | 180.0° |
| C11 | C12 | C16 | H16 | 3.9° | 0.0° |
| H11 | C11 | C22 | N24 | 165.4° | 60.0° |
| H11 | C11 | C22 | O23 | 23.3° | 120.0° |
| H11 | C11 | C12 | C17 | 168.3° | 19.9° |
| H11 | C11 | C12 | C16 | 16.6° | 160.0° |
| C22 | N24 | C25 | H24 | 180.0° | 180.0° |
| C22 | N24 | C25 | C26 | 105.0° | 180.0° |
| C22 | N24 | C25 | H251 | 129.7° | 60.0° |
| C22 | N24 | C25 | H252 | 20.3° | 60.0° |
| O23 | C22 | N24 | C25 | 2.8° | 0.0° |
| O23 | C22 | N24 | H24 | 177.2° | 179.9° |
| N24 | C25 | C26 | H251 | 125.2° | 120.1° |
| N24 | C25 | C26 | H252 | 125.3° | 120.0° |
| N24 | C25 | H251 | H252 | 117.7° | 120.0° |
| N24 | C25 | C26 | C27 | 86.6° | 90.0° |
| N24 | C25 | C26 | C31 | 64.0° | 90.2° |
| H24 | N24 | C25 | C26 | 75.0° | 0.0° |
| H24 | N24 | C25 | H251 | 50.3° | 120.0° |
| H24 | N24 | C25 | H252 | 159.7° | 120.0° |
| C26 | C25 | H251 | H252 | 117.7° | 119.9° |
| C25 | C26 | C27 | C31 | 150.1° | 179.8° |
| C25 | C26 | C27 | C28 | 146.1° | 180.0° |
| C25 | C26 | C27 | H27 | 33.9° | 0.0° |
| C25 | C26 | C31 | C30 | 144.7° | 179.8° |
| C25 | C26 | C31 | H31 | 35.2° | 0.2° |
| H251 | C25 | C26 | C27 | 38.6° | 30.1° |
| H251 | C25 | C26 | C31 | 170.8° | 149.7° |
| H252 | C25 | C26 | C27 | 148.1° | 150.0° |
| H252 | C25 | C26 | C31 | 61.3° | 29.8° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.6° | 0.0° |
| C26 | C27 | C28 | H28 | 179.4° | 180.0° |
| C27 | C26 | C31 | C30 | 4.3° | 0.4° |
| C27 | C26 | C31 | H31 | 175.7° | 180.0° |
| C31 | C26 | C27 | C28 | 4.0° | 0.3° |
| C31 | C26 | C27 | H27 | 176.1° | 179.8° |
| C26 | C31 | C30 | C29 | 1.3° | 0.4° |
| C26 | C31 | C30 | H31 | 180.0° | 179.6° |
| C26 | C31 | C30 | H30 | 178.6° | 179.7° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 2.4° | 0.1° |
| C27 | C28 | C29 | H29 | 177.6° | 179.9° |
| H27 | C27 | C28 | C29 | 179.4° | 180.0° |
| H27 | C27 | C28 | H28 | 0.6° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 2.0° | 0.1° |
| C28 | C29 | C30 | H30 | 178.0° | 179.9° |
| H28 | C28 | C29 | C30 | 177.6° | 180.0° |
| H28 | C28 | C29 | H29 | 2.4° | 0.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | H31 | 178.7° | 180.0° |
| H29 | C29 | C30 | C31 | 178.0° | 179.9° |
| H29 | C29 | C30 | H30 | 2.0° | 0.0° |
| H30 | C30 | C31 | H31 | 1.3° | 0.1° |
| C12 | C17 | C19 | H17 | 180.0° | 179.8° |
| C12 | C17 | C19 | O2 | 173.8° | 180.0° |
| C12 | C17 | C19 | C20 | 0.8° | 0.5° |
| C17 | C12 | C16 | C18 | 0.7° | 0.0° |
| C17 | C12 | C16 | H16 | 179.3° | 180.0° |
| C16 | C12 | C17 | C19 | 0.2° | 0.3° |
| C16 | C12 | C17 | H17 | 179.8° | 180.0° |
| C12 | C16 | C18 | C20 | 0.2° | 0.0° |
| C12 | C16 | C18 | H16 | 180.0° | 180.0° |
| C12 | C16 | C18 | H18 | 179.8° | 180.0° |
| C17 | C19 | O2 | C20 | 174.8° | 179.4° |
| C17 | C19 | O2 | C24 | 4.6° | 0.0° |
| C17 | C19 | C20 | O3 | 168.7° | 179.7° |
| C17 | C19 | C20 | C18 | 1.3° | 0.5° |
| H17 | C17 | C19 | O2 | 6.2° | 0.3° |
| H17 | C17 | C19 | C20 | 179.2° | 179.7° |
| C19 | O2 | C24 | H241 | 180.0° | 180.0° |
| C19 | O2 | C24 | H242 | 54.7° | 60.1° |
| C19 | O2 | C24 | H243 | 54.7° | 59.9° |
| O2 | C19 | C20 | O3 | 16.3° | 0.3° |
| O2 | C19 | C20 | C18 | 173.6° | 180.0° |
| C20 | C19 | O2 | C24 | 179.5° | 179.5° |
| C19 | C20 | O3 | C18 | 169.7° | 179.8° |
| C19 | C20 | O3 | C32 | 166.8° | 179.7° |
| C19 | C20 | C18 | C16 | 0.8° | 0.3° |
| C19 | C20 | C18 | H18 | 179.2° | 179.8° |
| O2 | C24 | H241 | H242 | 125.2° | 119.9° |
| O2 | C24 | H241 | H243 | 125.3° | 120.1° |
| O2 | C24 | H242 | H243 | 114.3° | 120.0° |
| H241 | C24 | H242 | H243 | 114.3° | 120.1° |
| C20 | O3 | C32 | H321 | 180.0° | 60.0° |
| C20 | O3 | C32 | H322 | 54.7° | 180.0° |
| C20 | O3 | C32 | H323 | 54.7° | 59.9° |
| O3 | C20 | C18 | C16 | 168.8° | 179.9° |
| O3 | C20 | C18 | H18 | 11.2° | 0.0° |
| C18 | C20 | O3 | C32 | 2.9° | 0.1° |
| C20 | C18 | C16 | H18 | 180.0° | 180.0° |
| C20 | C18 | C16 | H16 | 179.8° | 180.0° |
| O3 | C32 | H321 | H322 | 125.3° | 120.0° |
| O3 | C32 | H321 | H323 | 125.3° | 120.0° |
| O3 | C32 | H322 | H323 | 113.1° | 120.1° |
| H321 | C32 | H322 | H323 | 113.1° | 120.0° |
| H16 | C16 | C18 | H18 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 0.4° | 0.4° |
