78P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C17 | sing | 1.54Å | 1.53Å | |
| C13 | N14 | sing | 1.48Å | 1.48Å | |
| C13 | C8 | sing | 1.51Å | 1.54Å | |
| C17 | C16 | sing | 1.55Å | 1.52Å | |
| N14 | C15 | sing | 1.49Å | 1.47Å | |
| N7 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| N7 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.51Å | |
| N11 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O12 | doub | 1.22Å | 1.22Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 1.01Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C13 | C17 | 112.8° | 109.9° |
| C18 | C13 | N14 | 110.3° | 109.9° |
| C18 | C13 | C8 | 107.1° | 110.1° |
| C13 | C18 | H181 | 109.5° | 109.5° |
| C13 | C18 | H182 | 109.5° | 109.5° |
| C13 | C18 | H183 | 109.5° | 109.5° |
| C17 | C13 | N14 | 105.3° | 107.0° |
| C17 | C13 | C8 | 110.7° | 109.9° |
| C13 | C17 | C16 | 103.8° | 105.1° |
| C13 | C17 | H171 | 111.4° | 110.3° |
| C13 | C17 | H172 | 112.6° | 110.3° |
| N14 | C13 | C8 | 110.7° | 109.9° |
| C13 | N14 | C15 | 108.2° | 105.8° |
| C13 | N14 | H141 | 109.9° | 111.0° |
| C13 | C8 | N7 | 123.9° | 125.0° |
| C13 | C8 | N9 | 122.8° | 125.0° |
| C17 | C16 | C15 | 104.2° | 102.9° |
| C16 | C17 | H171 | 111.4° | 110.3° |
| C16 | C17 | H172 | 112.6° | 110.3° |
| C17 | C16 | H161 | 111.3° | 110.7° |
| C17 | C16 | H162 | 112.4° | 110.7° |
| N14 | C15 | C16 | 107.7° | 103.2° |
| N14 | C15 | H151 | 110.1° | 110.7° |
| N14 | C15 | H152 | 110.4° | 110.8° |
| C15 | N14 | H141 | 109.9° | 111.0° |
| C8 | N7 | C3 | 106.3° | 109.5° |
| N7 | C8 | N9 | 113.3° | 110.1° |
| N7 | C3 | C2 | 132.4° | 133.5° |
| N7 | C3 | C4 | 107.3° | 106.9° |
| C8 | N9 | C4 | 107.1° | 107.4° |
| C8 | N9 | H9 | 126.5° | 126.3° |
| C16 | C15 | H151 | 110.1° | 110.7° |
| C16 | C15 | H152 | 110.4° | 110.6° |
| C15 | C16 | H161 | 111.3° | 110.7° |
| C15 | C16 | H162 | 112.4° | 110.7° |
| N9 | C4 | C3 | 106.1° | 106.1° |
| N9 | C4 | C5 | 133.7° | 134.1° |
| C4 | N9 | H9 | 126.4° | 126.3° |
| C2 | C3 | C4 | 120.3° | 119.6° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.8° |
| C2 | C1 | C6 | 120.1° | 120.7° |
| C2 | C1 | H1 | 119.9° | 119.6° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C4 | C5 | C6 | 118.5° | 119.5° |
| C4 | C5 | C10 | 123.7° | 120.2° |
| C1 | C6 | C5 | 120.8° | 120.3° |
| C1 | C6 | H6 | 119.6° | 119.8° |
| C6 | C1 | H1 | 119.9° | 119.7° |
| C6 | C5 | C10 | 117.7° | 120.2° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| C5 | C10 | N11 | 117.2° | 120.0° |
| C5 | C10 | O12 | 123.5° | 120.0° |
| N11 | C10 | O12 | 119.3° | 120.0° |
| C10 | N11 | H111 | 107.8° | 120.0° |
| C10 | N11 | H112 | 126.1° | 120.0° |
| H151 | C15 | H152 | 108.1° | 110.6° |
| H171 | C17 | H172 | 105.2° | 110.4° |
| H111 | N11 | H112 | 126.1° | 120.0° |
| H161 | C16 | H162 | 105.4° | 110.8° |
| H181 | C18 | H182 | 109.4° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C13 | C17 | N14 | 120.3° | 119.4° |
| C18 | C13 | C17 | C8 | 120.0° | 121.3° |
| C18 | C13 | N14 | C8 | 118.4° | 121.3° |
| C18 | C13 | C17 | C16 | 152.2° | 118.1° |
| C18 | C13 | N14 | C15 | 142.4° | 94.0° |
| C18 | C13 | C8 | N7 | 64.5° | 116.7° |
| C18 | C13 | C8 | N9 | 115.5° | 63.9° |
| C18 | C13 | C17 | H171 | 32.2° | 0.8° |
| C18 | C13 | C17 | H172 | 85.7° | 123.0° |
| C18 | C13 | N14 | H141 | 97.6° | 145.5° |
| C13 | C18 | H181 | H182 | 120.0° | 120.0° |
| C13 | C18 | H181 | H183 | 120.0° | 120.0° |
| C13 | C18 | H182 | H183 | 120.0° | 120.0° |
| C17 | C13 | N14 | C8 | 119.6° | 119.3° |
| C13 | C17 | C16 | H171 | 120.0° | 118.9° |
| C13 | C17 | C16 | H172 | 122.1° | 118.9° |
| C17 | C13 | N14 | C15 | 20.4° | 25.4° |
| C17 | C13 | C8 | N7 | 58.9° | 4.4° |
| C17 | C13 | C8 | N9 | 121.2° | 175.0° |
| C13 | C17 | C16 | C15 | 30.9° | 21.9° |
| C13 | C17 | H171 | H172 | 122.3° | 122.1° |
| C17 | C13 | N14 | H141 | 140.4° | 95.2° |
| C13 | C17 | C16 | H161 | 150.9° | 96.4° |
| C13 | C17 | C16 | H162 | 91.1° | 140.3° |
| C17 | C13 | C18 | H181 | 178.5° | 60.0° |
| C17 | C13 | C18 | H182 | 61.6° | 180.0° |
| C17 | C13 | C18 | H183 | 58.5° | 60.0° |
| N14 | C13 | C17 | C16 | 31.9° | 1.2° |
| C13 | N14 | C15 | H141 | 120.0° | 120.6° |
| N14 | C13 | C8 | N7 | 175.3° | 122.0° |
| N14 | C13 | C8 | N9 | 4.8° | 57.4° |
| C13 | N14 | C15 | C16 | 0.8° | 39.2° |
| C13 | N14 | C15 | H151 | 119.2° | 157.7° |
| C13 | N14 | C15 | H152 | 121.5° | 79.2° |
| N14 | C13 | C17 | H171 | 88.1° | 120.1° |
| N14 | C13 | C17 | H172 | 153.9° | 117.7° |
| N14 | C13 | C18 | H181 | 61.0° | 57.5° |
| N14 | C13 | C18 | H182 | 179.0° | 62.4° |
| N14 | C13 | C18 | H183 | 59.0° | 177.6° |
| C8 | C13 | C17 | C16 | 87.8° | 120.6° |
| C8 | C13 | N14 | C15 | 99.3° | 144.7° |
| C13 | C8 | N7 | N9 | 180.0° | 179.5° |
| C13 | C8 | N7 | C3 | 180.0° | 179.8° |
| C13 | C8 | N9 | C4 | 180.0° | 180.0° |
| C8 | C13 | C17 | H171 | 152.2° | 120.5° |
| C8 | C13 | C17 | H172 | 34.3° | 1.7° |
| C13 | C8 | N9 | H9 | 0.0° | 0.5° |
| C8 | C13 | N14 | H141 | 20.8° | 24.1° |
| C8 | C13 | C18 | H181 | 59.5° | 178.8° |
| C8 | C13 | C18 | H182 | 60.5° | 58.8° |
| C8 | C13 | C18 | H183 | 179.5° | 61.2° |
| C17 | C16 | C15 | N14 | 19.1° | 37.4° |
| C17 | C16 | C15 | H161 | 120.0° | 118.3° |
| C17 | C16 | C15 | H162 | 122.0° | 118.3° |
| C17 | C16 | C15 | H151 | 139.1° | 155.8° |
| C17 | C16 | C15 | H152 | 101.6° | 81.2° |
| C16 | C17 | H171 | H172 | 122.3° | 122.2° |
| C17 | C16 | H161 | H162 | 122.1° | 123.3° |
| N14 | C15 | C16 | H151 | 120.0° | 118.4° |
| N14 | C15 | C16 | H152 | 120.7° | 118.6° |
| N14 | C15 | H151 | H152 | 120.7° | 123.2° |
| N14 | C15 | C16 | H161 | 139.1° | 80.9° |
| N14 | C15 | C16 | H162 | 102.9° | 155.8° |
| N7 | C8 | N9 | C4 | 0.0° | 0.5° |
| C8 | N7 | C3 | C2 | 179.9° | 180.0° |
| C8 | N7 | C3 | C4 | 0.1° | 0.0° |
| N7 | C8 | N9 | H9 | 180.0° | 180.0° |
| C3 | N7 | C8 | N9 | 0.0° | 0.3° |
| N7 | C3 | C4 | N9 | 0.1° | 0.3° |
| N7 | C3 | C2 | C4 | 180.0° | 180.0° |
| N7 | C3 | C2 | C1 | 179.9° | 180.0° |
| N7 | C3 | C4 | C5 | 179.8° | 180.0° |
| N7 | C3 | C2 | H2 | 0.0° | 0.1° |
| C8 | N9 | C4 | H9 | 180.0° | 179.5° |
| C8 | N9 | C4 | C3 | 0.0° | 0.5° |
| C8 | N9 | C4 | C5 | 179.8° | 179.8° |
| C16 | C15 | H151 | H152 | 120.7° | 123.0° |
| C15 | C16 | C17 | H171 | 89.1° | 96.9° |
| C15 | C16 | C17 | H172 | 153.0° | 140.9° |
| C16 | C15 | N14 | H141 | 120.8° | 81.3° |
| C15 | C16 | H161 | H162 | 122.1° | 123.3° |
| N9 | C4 | C3 | C2 | 179.9° | 179.7° |
| N9 | C4 | C3 | C5 | 179.9° | 179.7° |
| N9 | C4 | C5 | C6 | 180.0° | 179.6° |
| N9 | C4 | C5 | C10 | 0.4° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | C10 | 179.4° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | N9 | H9 | 180.0° | 179.9° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C4 | C5 | C6 | C10 | 179.6° | 179.9° |
| C4 | C5 | C10 | N11 | 8.9° | 180.0° |
| C4 | C5 | C10 | O12 | 170.1° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C4 | N9 | H9 | 0.2° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C10 | 179.6° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C6 | C5 | C10 | N11 | 171.5° | 0.1° |
| C6 | C5 | C10 | O12 | 9.5° | 180.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.9° |
| C5 | C10 | N11 | O12 | 179.1° | 179.9° |
| C10 | C5 | C6 | H6 | 0.4° | 0.1° |
| C5 | C10 | N11 | H111 | 180.0° | 0.0° |
| C5 | C10 | N11 | H112 | 0.0° | 180.0° |
| C10 | N11 | H111 | H112 | 179.9° | 180.0° |
| O12 | C10 | N11 | H111 | 0.9° | 179.9° |
| O12 | C10 | N11 | H112 | 179.0° | 0.0° |
| H6 | C6 | C1 | H1 | 0.1° | 0.1° |
| H151 | C15 | N14 | H141 | 0.8° | 37.1° |
| H151 | C15 | C16 | H161 | 100.9° | 37.5° |
| H151 | C15 | C16 | H162 | 17.1° | 85.8° |
| H152 | C15 | N14 | H141 | 118.5° | 160.2° |
| H152 | C15 | C16 | H161 | 18.5° | 160.5° |
| H152 | C15 | C16 | H162 | 136.5° | 37.2° |
| H171 | C17 | C16 | H161 | 30.9° | 144.8° |
| H171 | C17 | C16 | H162 | 149.0° | 21.4° |
| H172 | C17 | C16 | H161 | 87.0° | 22.6° |
| H172 | C17 | C16 | H162 | 31.0° | 100.8° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
