778
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C2 | C5 | sing | 1.53Å | 1.54Å | |
| C2 | H21A | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C7 | sing | 1.51Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32A | sing | 1.09Å | 1.12Å | |
| C4 | C8 | sing | 1.50Å | 1.56Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | N9 | sing | 1.46Å | 1.47Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C7 | N11 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.34Å | 1.40Å | |
| C8 | O13 | doub | 1.21Å | 1.22Å | |
| N9 | C14 | sing | 1.40Å | 1.38Å | |
| N11 | C16 | sing | 1.46Å | 1.48Å | |
| N11 | C17 | sing | 1.35Å | 1.32Å | Aromatic |
| C12 | N18 | sing | 1.34Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C14 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C21 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | C25 | sing | 1.51Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | N18 | doub | 1.31Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C20 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C25 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | CL31 | sing | 1.74Å | 1.73Å | |
| C27 | C30 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C32 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C32 | C34 | doub | 1.40Å | 1.38Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | sing | 1.40Å | 1.41Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | sing | 1.43Å | 1.33Å | |
| C35 | N36 | trip | 1.14Å | 1.17Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 120.7° | 106.7° |
| C2 | N1 | C4 | 113.3° | 106.5° |
| N1 | C2 | C5 | 100.1° | 108.9° |
| N1 | C2 | H21A | 115.8° | 109.5° |
| N1 | C2 | H22 | 115.8° | 109.5° |
| C3 | N1 | C4 | 105.9° | 106.7° |
| N1 | C3 | C7 | 108.7° | 109.5° |
| N1 | C3 | H31 | 112.5° | 109.5° |
| N1 | C3 | H32A | 112.5° | 109.5° |
| N1 | C4 | C8 | 110.2° | 110.5° |
| N1 | C4 | H41 | 111.9° | 109.4° |
| N1 | C4 | H42 | 111.9° | 109.3° |
| C5 | C2 | H21A | 115.8° | 109.6° |
| C5 | C2 | H22 | 115.8° | 109.6° |
| C2 | C5 | N9 | 120.5° | 109.6° |
| C2 | C5 | H51 | 108.2° | 109.5° |
| C2 | C5 | H52 | 108.2° | 109.5° |
| H21A | C2 | H22 | 94.6° | 109.7° |
| C7 | C3 | H31 | 112.5° | 109.4° |
| C7 | C3 | H32A | 112.5° | 109.5° |
| C3 | C7 | N11 | 122.4° | 126.6° |
| C3 | C7 | C12 | 126.8° | 126.6° |
| H31 | C3 | H32A | 98.0° | 109.5° |
| C8 | C4 | H41 | 112.0° | 109.4° |
| C8 | C4 | H42 | 112.0° | 109.1° |
| C4 | C8 | N9 | 119.0° | 122.5° |
| C4 | C8 | O13 | 119.8° | 118.8° |
| H41 | C4 | H42 | 98.5° | 109.2° |
| N9 | C5 | H51 | 108.3° | 109.4° |
| N9 | C5 | H52 | 108.3° | 109.4° |
| C5 | N9 | C8 | 118.1° | 122.0° |
| C5 | N9 | C14 | 117.8° | 119.0° |
| H51 | C5 | H52 | 101.7° | 109.4° |
| N11 | C7 | C12 | 110.8° | 106.8° |
| C7 | N11 | C16 | 128.2° | 126.4° |
| C7 | N11 | C17 | 109.0° | 107.2° |
| C7 | C12 | N18 | 104.6° | 108.1° |
| C7 | C12 | H12 | 125.3° | 126.0° |
| N9 | C8 | O13 | 121.2° | 118.8° |
| C8 | N9 | C14 | 124.1° | 119.0° |
| N9 | C14 | C20 | 114.4° | 120.1° |
| N9 | C14 | C21 | 125.8° | 120.0° |
| C16 | N11 | C17 | 122.8° | 126.4° |
| N11 | C16 | C25 | 114.1° | 109.5° |
| N11 | C16 | H161 | 110.5° | 109.5° |
| N11 | C16 | H162 | 110.5° | 109.5° |
| N11 | C17 | N18 | 108.4° | 108.7° |
| N11 | C17 | H17 | 123.8° | 125.6° |
| N18 | C12 | H12 | 130.0° | 125.9° |
| C12 | N18 | C17 | 107.2° | 109.2° |
| C20 | C14 | C21 | 119.7° | 119.8° |
| C14 | C20 | C26 | 121.7° | 119.9° |
| C14 | C20 | H20 | 118.9° | 120.0° |
| C14 | C21 | C27 | 119.0° | 120.0° |
| C14 | C21 | H21 | 121.3° | 120.0° |
| C25 | C16 | H161 | 110.5° | 109.5° |
| C25 | C16 | H162 | 110.5° | 109.5° |
| C16 | C25 | C28 | 120.5° | 119.8° |
| C16 | C25 | C29 | 121.3° | 119.8° |
| H161 | C16 | H162 | 99.7° | 109.4° |
| N18 | C17 | H17 | 127.8° | 125.7° |
| C26 | C20 | H20 | 119.5° | 120.0° |
| C20 | C26 | C30 | 119.6° | 120.0° |
| C20 | C26 | CL31 | 117.6° | 120.0° |
| C27 | C21 | H21 | 119.7° | 120.0° |
| C21 | C27 | C30 | 120.0° | 120.1° |
| C21 | C27 | H27 | 119.8° | 120.0° |
| C28 | C25 | C29 | 118.2° | 120.3° |
| C25 | C28 | C32 | 121.0° | 120.1° |
| C25 | C28 | H28 | 119.5° | 120.0° |
| C25 | C29 | C33 | 120.8° | 120.2° |
| C25 | C29 | H29 | 119.7° | 119.9° |
| C30 | C26 | CL31 | 122.8° | 120.0° |
| C26 | C30 | C27 | 120.1° | 120.2° |
| C26 | C30 | H30 | 119.7° | 119.9° |
| C30 | C27 | H27 | 120.2° | 120.0° |
| C27 | C30 | H30 | 120.2° | 120.0° |
| C32 | C28 | H28 | 119.5° | 119.9° |
| C28 | C32 | C34 | 119.9° | 119.8° |
| C28 | C32 | H32 | 121.1° | 120.1° |
| C33 | C29 | H29 | 119.5° | 119.9° |
| C29 | C33 | C34 | 120.4° | 119.8° |
| C29 | C33 | H33 | 119.2° | 120.1° |
| C34 | C32 | H32 | 119.0° | 120.1° |
| C32 | C34 | C33 | 119.6° | 119.7° |
| C32 | C34 | C35 | 120.2° | 120.1° |
| C34 | C33 | H33 | 120.4° | 120.1° |
| C33 | C34 | C35 | 120.2° | 120.2° |
| C34 | C35 | N36 | 179.8° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C4 | 130.4° | 113.6° |
| N1 | C2 | C5 | H21A | 125.2° | 119.8° |
| N1 | C2 | C5 | H22 | 125.3° | 119.8° |
| N1 | C2 | H21A | H22 | 121.6° | 120.2° |
| C2 | N1 | C3 | C7 | 68.9° | 175.8° |
| C2 | N1 | C3 | H31 | 56.4° | 64.2° |
| C2 | N1 | C3 | H32A | 165.9° | 55.8° |
| C2 | N1 | C4 | C8 | 58.4° | 53.8° |
| C2 | N1 | C4 | H41 | 176.3° | 174.3° |
| C2 | N1 | C4 | H42 | 66.8° | 66.3° |
| N1 | C2 | C5 | N9 | 49.0° | 52.0° |
| N1 | C2 | C5 | H51 | 174.3° | 68.1° |
| N1 | C2 | C5 | H52 | 76.3° | 172.0° |
| C3 | N1 | C2 | C5 | 162.7° | 173.7° |
| C3 | N1 | C2 | H21A | 72.0° | 53.9° |
| C3 | N1 | C2 | H22 | 37.4° | 66.4° |
| N1 | C3 | C7 | H31 | 125.3° | 120.0° |
| N1 | C3 | C7 | H32A | 125.2° | 120.0° |
| N1 | C3 | H31 | H32A | 118.4° | 120.0° |
| C3 | N1 | C4 | C8 | 167.0° | 167.5° |
| C3 | N1 | C4 | H41 | 41.7° | 72.0° |
| C3 | N1 | C4 | H42 | 67.7° | 47.5° |
| N1 | C3 | C7 | N11 | 94.6° | 85.6° |
| N1 | C3 | C7 | C12 | 85.1° | 94.1° |
| C4 | N1 | C2 | C5 | 70.2° | 72.5° |
| C4 | N1 | C2 | H21A | 55.1° | 167.6° |
| C4 | N1 | C2 | H22 | 164.6° | 47.3° |
| C4 | N1 | C3 | C7 | 160.7° | 62.2° |
| C4 | N1 | C3 | H31 | 74.0° | 177.8° |
| C4 | N1 | C3 | H32A | 35.4° | 57.8° |
| N1 | C4 | C8 | H41 | 125.2° | 120.5° |
| N1 | C4 | C8 | H42 | 125.3° | 120.2° |
| N1 | C4 | H41 | H42 | 117.8° | 119.5° |
| N1 | C4 | C8 | N9 | 18.5° | 19.2° |
| N1 | C4 | C8 | O13 | 161.2° | 160.3° |
| C5 | C2 | H21A | H22 | 121.7° | 120.3° |
| C2 | C5 | N9 | H51 | 125.3° | 120.1° |
| C2 | C5 | N9 | H52 | 125.3° | 120.1° |
| C2 | C5 | H51 | H52 | 113.9° | 120.0° |
| C2 | C5 | N9 | C8 | 17.0° | 16.1° |
| C2 | C5 | N9 | C14 | 163.1° | 163.7° |
| H21A | C2 | C5 | N9 | 76.2° | 171.8° |
| H21A | C2 | C5 | H51 | 49.0° | 51.8° |
| H21A | C2 | C5 | H52 | 158.5° | 68.1° |
| H22 | C2 | C5 | N9 | 174.3° | 67.8° |
| H22 | C2 | C5 | H51 | 60.5° | 172.1° |
| H22 | C2 | C5 | H52 | 49.0° | 52.2° |
| C7 | C3 | H31 | H32A | 118.4° | 120.0° |
| C3 | C7 | N11 | C12 | 179.7° | 179.8° |
| C3 | C7 | N11 | C16 | 0.4° | 0.2° |
| C3 | C7 | N11 | C17 | 179.7° | 179.9° |
| C3 | C7 | C12 | N18 | 179.7° | 180.0° |
| C3 | C7 | C12 | H12 | 0.3° | 0.0° |
| H31 | C3 | C7 | N11 | 140.2° | 34.4° |
| H31 | C3 | C7 | C12 | 40.2° | 145.9° |
| H32A | C3 | C7 | N11 | 30.7° | 154.4° |
| H32A | C3 | C7 | C12 | 149.7° | 25.9° |
| C8 | C4 | H41 | H42 | 117.9° | 119.3° |
| C4 | C8 | N9 | C5 | 0.2° | 0.1° |
| C4 | C8 | N9 | O13 | 179.7° | 179.6° |
| C4 | C8 | N9 | C14 | 179.6° | 179.7° |
| H41 | C4 | C8 | N9 | 143.8° | 139.7° |
| H41 | C4 | C8 | O13 | 35.9° | 39.9° |
| H42 | C4 | C8 | N9 | 106.7° | 100.9° |
| H42 | C4 | C8 | O13 | 73.6° | 79.5° |
| N9 | C5 | H51 | H52 | 113.9° | 119.9° |
| C5 | N9 | C8 | C14 | 179.9° | 179.8° |
| C5 | N9 | C8 | O13 | 179.9° | 179.5° |
| C5 | N9 | C14 | C20 | 56.7° | 68.7° |
| C5 | N9 | C14 | C21 | 122.9° | 111.6° |
| H51 | C5 | N9 | C8 | 142.3° | 104.0° |
| H51 | C5 | N9 | C14 | 37.8° | 76.2° |
| H52 | C5 | N9 | C8 | 108.3° | 136.2° |
| H52 | C5 | N9 | C14 | 71.6° | 43.6° |
| C7 | N11 | C16 | C17 | 179.9° | 179.6° |
| N11 | C7 | C12 | N18 | 0.1° | 0.2° |
| N11 | C7 | C12 | H12 | 179.9° | 179.8° |
| C7 | N11 | C16 | C25 | 66.5° | 83.4° |
| C7 | N11 | C16 | H161 | 168.2° | 156.6° |
| C7 | N11 | C16 | H162 | 58.7° | 36.6° |
| C7 | N11 | C17 | N18 | 0.1° | 0.3° |
| C7 | N11 | C17 | H17 | 180.0° | 179.8° |
| C12 | C7 | N11 | C16 | 180.0° | 180.0° |
| C12 | C7 | N11 | C17 | 0.0° | 0.3° |
| C7 | C12 | N18 | H12 | 180.0° | 180.0° |
| C7 | C12 | N18 | C17 | 0.1° | 0.0° |
| C8 | N9 | C14 | C20 | 123.1° | 111.5° |
| C8 | N9 | C14 | C21 | 57.2° | 68.3° |
| O13 | C8 | N9 | C14 | 0.1° | 0.7° |
| N9 | C14 | C20 | C21 | 179.7° | 179.8° |
| N9 | C14 | C20 | C26 | 179.6° | 179.7° |
| N9 | C14 | C20 | H20 | 0.3° | 0.2° |
| N9 | C14 | C21 | C27 | 179.9° | 180.0° |
| N9 | C14 | C21 | H21 | 0.1° | 0.0° |
| N11 | C16 | C25 | H161 | 125.3° | 120.0° |
| N11 | C16 | C25 | H162 | 125.3° | 120.0° |
| N11 | C16 | H161 | H162 | 116.4° | 120.0° |
| C16 | N11 | C17 | N18 | 179.9° | 180.0° |
| C16 | N11 | C17 | H17 | 0.1° | 0.1° |
| N11 | C16 | C25 | C28 | 136.9° | 84.4° |
| N11 | C16 | C25 | C29 | 43.2° | 95.8° |
| N11 | C17 | N18 | C12 | 0.1° | 0.2° |
| C17 | N11 | C16 | C25 | 113.5° | 96.2° |
| C17 | N11 | C16 | H161 | 11.7° | 23.8° |
| C17 | N11 | C16 | H162 | 121.2° | 143.8° |
| N11 | C17 | N18 | H17 | 180.0° | 179.9° |
| C12 | N18 | C17 | H17 | 179.9° | 179.9° |
| H12 | C12 | N18 | C17 | 179.9° | 180.0° |
| C14 | C20 | C26 | H20 | 180.0° | 179.5° |
| C20 | C14 | C21 | C27 | 0.3° | 0.2° |
| C20 | C14 | C21 | H21 | 179.7° | 179.7° |
| C14 | C20 | C26 | C30 | 0.2° | 0.6° |
| C14 | C20 | C26 | CL31 | 179.5° | 179.7° |
| C21 | C14 | C20 | C26 | 0.0° | 0.5° |
| C21 | C14 | C20 | H20 | 180.0° | 180.0° |
| C14 | C21 | C27 | H21 | 180.0° | 180.0° |
| C14 | C21 | C27 | C30 | 0.4° | 0.0° |
| C14 | C21 | C27 | H27 | 179.6° | 180.0° |
| C25 | C16 | H161 | H162 | 116.3° | 120.0° |
| C16 | C25 | C28 | C29 | 179.9° | 179.7° |
| C16 | C25 | C28 | C32 | 179.5° | 179.9° |
| C16 | C25 | C28 | H28 | 0.5° | 0.0° |
| C16 | C25 | C29 | C33 | 179.6° | 179.8° |
| C16 | C25 | C29 | H29 | 0.4° | 0.2° |
| H161 | C16 | C25 | C28 | 97.8° | 35.6° |
| H161 | C16 | C25 | C29 | 82.1° | 144.1° |
| H162 | C16 | C25 | C28 | 11.7° | 155.6° |
| H162 | C16 | C25 | C29 | 168.4° | 24.2° |
| C20 | C26 | C30 | CL31 | 179.7° | 179.7° |
| C20 | C26 | C30 | C27 | 0.1° | 0.3° |
| C20 | C26 | C30 | H30 | 179.9° | 179.7° |
| H20 | C20 | C26 | C30 | 179.8° | 179.9° |
| H20 | C20 | C26 | CL31 | 0.5° | 0.2° |
| C21 | C27 | C30 | C26 | 0.2° | 0.0° |
| C21 | C27 | C30 | H27 | 180.0° | 180.0° |
| C21 | C27 | C30 | H30 | 179.8° | 180.0° |
| H21 | C21 | C27 | C30 | 179.6° | 180.0° |
| H21 | C21 | C27 | H27 | 0.4° | 0.0° |
| C25 | C28 | C32 | H28 | 180.0° | 179.9° |
| C28 | C25 | C29 | C33 | 0.4° | 0.5° |
| C28 | C25 | C29 | H29 | 179.6° | 180.0° |
| C25 | C28 | C32 | C34 | 0.1° | 0.1° |
| C25 | C28 | C32 | H32 | 179.8° | 180.0° |
| C29 | C25 | C28 | C32 | 0.4° | 0.2° |
| C29 | C25 | C28 | H28 | 179.6° | 179.7° |
| C25 | C29 | C33 | H29 | 180.0° | 179.6° |
| C25 | C29 | C33 | C34 | 0.1° | 0.4° |
| C25 | C29 | C33 | H33 | 179.9° | 179.8° |
| C26 | C30 | C27 | H30 | 180.0° | 179.9° |
| C26 | C30 | C27 | H27 | 179.8° | 180.0° |
| CL31 | C26 | C30 | C27 | 179.6° | 180.0° |
| CL31 | C26 | C30 | H30 | 0.4° | 0.0° |
| H27 | C27 | C30 | H30 | 0.2° | 0.0° |
| C28 | C32 | C34 | H32 | 180.0° | 179.9° |
| C28 | C32 | C34 | C33 | 0.1° | 0.1° |
| C28 | C32 | C34 | C35 | 179.4° | 179.9° |
| H28 | C28 | C32 | C34 | 179.9° | 180.0° |
| H28 | C28 | C32 | H32 | 0.2° | 0.1° |
| C29 | C33 | C34 | C32 | 0.2° | 0.2° |
| C29 | C33 | C34 | H33 | 180.0° | 179.8° |
| C29 | C33 | C34 | C35 | 179.4° | 179.8° |
| H29 | C29 | C33 | C34 | 179.9° | 180.0° |
| H29 | C29 | C33 | H33 | 0.1° | 0.2° |
| C32 | C34 | C33 | C35 | 179.5° | 180.0° |
| C32 | C34 | C33 | H33 | 179.8° | 180.0° |
| C32 | C34 | C35 | N36 | 85.8° | 134.9° |
| H32 | C32 | C34 | C33 | 179.9° | 180.0° |
| H32 | C32 | C34 | C35 | 0.6° | 0.0° |
| C33 | C34 | C35 | N36 | 93.7° | 45.1° |
| H33 | C33 | C34 | C35 | 0.6° | 0.0° |
