80O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.41Å | |
| C1 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.57Å | |
| C4 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.57Å | |
| C7 | N1 | sing | 1.38Å | 1.33Å | |
| C7 | N | doub | 1.29Å | 1.31Å | |
| N1 | C8 | sing | 1.35Å | 1.32Å | |
| C8 | O1 | doub | 1.22Å | 1.24Å | |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | N2 | doub | 1.32Å | 1.31Å | Aromatic |
| C13 | O2 | sing | 1.35Å | 1.34Å | |
| N2 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| O2 | C14 | sing | 1.43Å | 1.49Å | |
| C14 | C18 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | N3 | sing | 1.47Å | 1.50Å | |
| N3 | C16 | sing | 1.47Å | 1.48Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N3 | HA | sing | 1.01Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 121.5° | 117.0° |
| O | C | HC1 | 109.5° | 109.5° |
| O | C | HC2 | 109.5° | 109.4° |
| O | C | HC3 | 109.5° | 109.5° |
| O | C1 | C19 | 122.1° | 120.0° |
| O | C1 | C2 | 117.4° | 120.1° |
| C19 | C1 | C2 | 120.3° | 119.9° |
| C1 | C19 | C5 | 118.7° | 119.9° |
| C1 | C19 | H19 | 120.7° | 120.0° |
| C1 | C2 | C3 | 119.1° | 120.0° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C19 | C5 | C4 | 121.2° | 120.0° |
| C19 | C5 | C6 | 122.3° | 120.0° |
| C5 | C19 | H19 | 120.6° | 120.1° |
| C4 | C5 | C6 | 116.5° | 120.0° |
| C5 | C4 | C3 | 118.5° | 120.1° |
| C5 | C4 | H4 | 120.7° | 119.9° |
| C5 | C6 | C7 | 110.1° | 109.5° |
| C5 | C6 | H61C | 109.3° | 109.5° |
| C5 | C6 | H62C | 109.3° | 109.5° |
| C4 | C3 | C2 | 122.0° | 120.1° |
| C3 | C4 | H4 | 120.8° | 120.0° |
| C4 | C3 | H3 | 119.0° | 119.9° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C2 | C3 | H3 | 119.0° | 120.0° |
| C6 | C7 | N1 | 124.0° | 120.0° |
| C6 | C7 | N | 116.2° | 120.0° |
| C7 | C6 | H61C | 109.3° | 109.4° |
| C7 | C6 | H62C | 109.3° | 109.5° |
| N1 | C7 | N | 119.8° | 120.0° |
| C7 | N1 | C8 | 114.9° | 120.0° |
| C7 | N1 | H1 | 122.5° | 120.0° |
| C7 | N | H | 112.0° | 120.0° |
| N1 | C8 | O1 | 121.2° | 120.0° |
| N1 | C8 | C9 | 121.2° | 120.0° |
| C8 | N1 | H1 | 122.5° | 120.0° |
| O1 | C8 | C9 | 117.7° | 120.0° |
| C8 | C9 | C13 | 123.4° | 120.6° |
| C8 | C9 | C10 | 118.4° | 120.6° |
| C13 | C9 | C10 | 118.1° | 118.8° |
| C9 | C13 | N2 | 119.4° | 120.3° |
| C9 | C13 | O2 | 118.8° | 119.8° |
| C9 | C10 | C11 | 120.4° | 118.4° |
| C9 | C10 | H10 | 119.8° | 120.8° |
| N2 | C13 | O2 | 121.8° | 119.8° |
| C13 | N2 | C12 | 123.6° | 121.9° |
| C13 | O2 | C14 | 118.7° | 117.0° |
| N2 | C12 | C11 | 120.6° | 121.2° |
| N2 | C12 | H12 | 119.7° | 119.5° |
| C12 | C11 | C10 | 117.2° | 119.5° |
| C11 | C12 | H12 | 119.7° | 119.4° |
| C12 | C11 | H11 | 121.4° | 120.2° |
| C11 | C10 | H10 | 119.8° | 120.9° |
| C10 | C11 | H11 | 121.4° | 120.3° |
| O2 | C14 | C18 | 104.6° | 109.5° |
| O2 | C14 | C15 | 106.0° | 109.5° |
| O2 | C14 | H14 | 111.7° | 109.5° |
| C18 | C14 | C15 | 112.1° | 109.2° |
| C14 | C18 | C17 | 113.9° | 109.3° |
| C18 | C14 | H14 | 111.3° | 109.5° |
| C14 | C18 | H181 | 108.3° | 109.5° |
| C14 | C18 | H182 | 108.4° | 109.5° |
| C14 | C15 | C16 | 109.6° | 109.3° |
| C15 | C14 | H14 | 110.8° | 109.6° |
| C14 | C15 | H151 | 109.4° | 109.5° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C18 | C17 | N3 | 108.5° | 109.5° |
| C17 | C18 | H181 | 108.3° | 109.5° |
| C17 | C18 | H182 | 108.4° | 109.5° |
| C18 | C17 | H171 | 109.7° | 109.5° |
| C18 | C17 | H172 | 109.7° | 109.5° |
| C17 | N3 | C16 | 109.0° | 111.2° |
| N3 | C17 | H171 | 109.7° | 109.4° |
| N3 | C17 | H172 | 109.7° | 109.5° |
| C17 | N3 | HA | 109.6° | 111.0° |
| N3 | C16 | C15 | 110.9° | 109.5° |
| C16 | N3 | HA | 109.6° | 111.0° |
| N3 | C16 | H161 | 109.1° | 109.5° |
| N3 | C16 | H162 | 109.1° | 109.5° |
| C16 | C15 | H151 | 109.5° | 109.5° |
| C16 | C15 | H152 | 109.4° | 109.5° |
| C15 | C16 | H161 | 109.1° | 109.4° |
| C15 | C16 | H162 | 109.1° | 109.5° |
| HC1 | C | HC2 | 109.4° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.4° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.6° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C19 | 21.0° | 179.9° |
| C | O | C1 | C2 | 163.8° | 0.2° |
| O | C | HC1 | HC2 | 120.0° | 119.9° |
| O | C | HC1 | HC3 | 120.0° | 120.1° |
| O | C | HC2 | HC3 | 120.0° | 120.0° |
| O | C1 | C19 | C2 | 175.1° | 179.7° |
| O | C1 | C19 | C5 | 178.1° | 180.0° |
| O | C1 | C2 | C3 | 178.5° | 179.7° |
| C1 | O | C | HC1 | 180.0° | 180.0° |
| C1 | O | C | HC2 | 60.0° | 60.0° |
| C1 | O | C | HC3 | 60.0° | 59.9° |
| O | C1 | C19 | H19 | 1.9° | 0.0° |
| O | C1 | C2 | H2 | 1.5° | 0.0° |
| C1 | C19 | C5 | H19 | 180.0° | 180.0° |
| C1 | C19 | C5 | C4 | 0.5° | 0.0° |
| C1 | C19 | C5 | C6 | 179.5° | 180.0° |
| C19 | C1 | C2 | C3 | 3.1° | 0.6° |
| C19 | C1 | C2 | H2 | 176.8° | 179.7° |
| C2 | C1 | C19 | C5 | 3.0° | 0.3° |
| C1 | C2 | C3 | C4 | 0.8° | 0.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C2 | C1 | C19 | H19 | 177.0° | 179.8° |
| C1 | C2 | C3 | H3 | 179.2° | 179.7° |
| C19 | C5 | C4 | C6 | 180.0° | 180.0° |
| C19 | C5 | C4 | C3 | 1.7° | 0.0° |
| C19 | C5 | C6 | C7 | 100.2° | 90.0° |
| C19 | C5 | C4 | H4 | 178.3° | 179.9° |
| C19 | C5 | C6 | H61C | 19.9° | 150.0° |
| C19 | C5 | C6 | H62C | 139.7° | 30.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.6° | 0.3° |
| C4 | C5 | C6 | C7 | 79.8° | 90.0° |
| C4 | C5 | C19 | H19 | 179.4° | 180.0° |
| C4 | C5 | C6 | H61C | 160.1° | 30.0° |
| C4 | C5 | C6 | H62C | 40.3° | 150.0° |
| C5 | C4 | C3 | H3 | 178.4° | 179.9° |
| C6 | C5 | C4 | C3 | 178.3° | 180.0° |
| C5 | C6 | C7 | H61C | 120.1° | 120.0° |
| C5 | C6 | C7 | H62C | 120.1° | 120.0° |
| C5 | C6 | C7 | N1 | 83.0° | 180.0° |
| C5 | C6 | C7 | N | 98.1° | 0.0° |
| C6 | C5 | C19 | H19 | 0.5° | 0.0° |
| C6 | C5 | C4 | H4 | 1.7° | 0.1° |
| C5 | C6 | H61C | H62C | 119.7° | 120.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | H2 | 179.2° | 179.7° |
| C2 | C3 | C4 | H4 | 178.4° | 179.8° |
| C6 | C7 | N1 | N | 178.9° | 180.0° |
| C6 | C7 | N1 | C8 | 178.2° | 174.8° |
| C7 | C6 | H61C | H62C | 119.7° | 120.0° |
| C6 | C7 | N1 | H1 | 1.8° | 5.3° |
| C6 | C7 | N | H | 178.9° | 174.6° |
| C7 | N1 | C8 | H1 | 180.0° | 179.9° |
| C7 | N1 | C8 | O1 | 6.4° | 5.6° |
| C7 | N1 | C8 | C9 | 173.9° | 174.4° |
| N1 | C7 | C6 | H61C | 37.1° | 60.0° |
| N1 | C7 | C6 | H62C | 156.9° | 60.0° |
| N1 | C7 | N | H | 0.0° | 5.4° |
| N | C7 | N1 | C8 | 2.9° | 5.2° |
| N | C7 | C6 | H61C | 141.8° | 120.0° |
| N | C7 | C6 | H62C | 22.0° | 120.0° |
| N | C7 | N1 | H1 | 177.1° | 174.7° |
| N1 | C8 | O1 | C9 | 179.7° | 180.0° |
| N1 | C8 | C9 | C13 | 142.9° | 180.0° |
| N1 | C8 | C9 | C10 | 32.7° | 0.3° |
| O1 | C8 | C9 | C13 | 36.8° | 0.0° |
| O1 | C8 | C9 | C10 | 147.6° | 179.7° |
| O1 | C8 | N1 | H1 | 173.6° | 174.3° |
| C8 | C9 | C13 | C10 | 175.6° | 179.7° |
| C8 | C9 | C13 | N2 | 177.1° | 180.0° |
| C8 | C9 | C13 | O2 | 1.4° | 0.0° |
| C8 | C9 | C10 | C11 | 179.7° | 179.7° |
| C9 | C8 | N1 | H1 | 6.1° | 5.7° |
| C8 | C9 | C10 | H10 | 0.3° | 0.0° |
| C9 | C13 | N2 | O2 | 178.4° | 180.0° |
| C9 | C13 | N2 | C12 | 2.6° | 0.0° |
| C13 | C9 | C10 | C11 | 4.5° | 0.6° |
| C9 | C13 | O2 | C14 | 155.6° | 180.0° |
| C13 | C9 | C10 | H10 | 175.5° | 179.7° |
| C10 | C9 | C13 | N2 | 7.4° | 0.3° |
| C10 | C9 | C13 | O2 | 174.2° | 179.7° |
| C9 | C10 | C11 | C12 | 2.9° | 0.6° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 177.1° | 179.7° |
| C13 | N2 | C12 | C11 | 5.2° | 0.0° |
| N2 | C13 | O2 | C14 | 26.0° | 0.0° |
| C13 | N2 | C12 | H12 | 174.8° | 180.0° |
| O2 | C13 | N2 | C12 | 179.0° | 180.0° |
| C13 | O2 | C14 | C18 | 108.0° | 150.0° |
| C13 | O2 | C14 | C15 | 133.3° | 90.3° |
| C13 | O2 | C14 | H14 | 12.5° | 29.9° |
| N2 | C12 | C11 | H12 | 180.0° | 180.0° |
| N2 | C12 | C11 | C10 | 7.8° | 0.3° |
| N2 | C12 | C11 | H11 | 172.2° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 177.2° | 179.7° |
| C10 | C11 | C12 | H12 | 172.2° | 179.7° |
| O2 | C14 | C18 | C15 | 114.4° | 119.9° |
| O2 | C14 | C18 | H14 | 120.8° | 120.1° |
| O2 | C14 | C15 | H14 | 121.4° | 120.2° |
| O2 | C14 | C18 | C17 | 65.3° | 177.5° |
| O2 | C14 | C15 | C16 | 66.0° | 177.5° |
| O2 | C14 | C18 | H181 | 174.1° | 62.5° |
| O2 | C14 | C18 | H182 | 55.4° | 57.6° |
| O2 | C14 | C15 | H151 | 54.1° | 57.6° |
| O2 | C14 | C15 | H152 | 174.0° | 62.5° |
| C18 | C14 | C15 | H14 | 125.0° | 119.9° |
| C14 | C18 | C17 | H181 | 120.6° | 120.0° |
| C14 | C18 | C17 | H182 | 120.7° | 120.0° |
| C14 | C18 | C17 | N3 | 56.1° | 59.2° |
| C18 | C14 | C15 | C16 | 47.6° | 57.6° |
| C14 | C18 | H181 | H182 | 118.0° | 120.1° |
| C18 | C14 | C15 | H151 | 167.6° | 62.3° |
| C18 | C14 | C15 | H152 | 72.5° | 177.6° |
| C14 | C18 | C17 | H171 | 176.0° | 60.8° |
| C14 | C18 | C17 | H172 | 63.8° | 179.2° |
| C15 | C14 | C18 | C17 | 49.1° | 57.6° |
| C14 | C15 | C16 | N3 | 56.5° | 59.2° |
| C14 | C15 | C16 | H151 | 120.0° | 120.0° |
| C14 | C15 | C16 | H152 | 120.0° | 120.0° |
| C15 | C14 | C18 | H181 | 71.5° | 177.5° |
| C15 | C14 | C18 | H182 | 169.8° | 62.3° |
| C14 | C15 | H151 | H152 | 120.0° | 120.1° |
| C14 | C15 | C16 | H161 | 176.7° | 60.8° |
| C14 | C15 | C16 | H162 | 63.7° | 179.2° |
| C18 | C17 | N3 | H171 | 119.8° | 120.0° |
| C18 | C17 | N3 | H172 | 119.9° | 120.0° |
| C18 | C17 | N3 | C16 | 63.3° | 61.7° |
| C17 | C18 | C14 | H14 | 173.9° | 62.3° |
| C17 | C18 | H181 | H182 | 118.0° | 120.0° |
| C18 | C17 | H171 | H172 | 120.5° | 120.0° |
| C18 | C17 | N3 | HA | 56.7° | 174.2° |
| C17 | N3 | C16 | HA | 120.0° | 124.1° |
| C17 | N3 | C16 | C15 | 65.5° | 61.7° |
| N3 | C17 | C18 | H181 | 64.5° | 179.1° |
| N3 | C17 | C18 | H182 | 176.8° | 60.8° |
| N3 | C17 | H171 | H172 | 120.5° | 120.0° |
| C17 | N3 | C16 | H161 | 174.3° | 58.2° |
| C17 | N3 | C16 | H162 | 54.8° | 178.2° |
| N3 | C16 | C15 | H161 | 120.2° | 120.0° |
| N3 | C16 | C15 | H162 | 120.2° | 120.1° |
| N3 | C16 | C15 | H151 | 176.5° | 60.8° |
| N3 | C16 | C15 | H152 | 63.5° | 179.1° |
| C16 | N3 | C17 | H171 | 176.9° | 58.3° |
| C16 | N3 | C17 | H172 | 56.6° | 178.2° |
| N3 | C16 | H161 | H162 | 119.4° | 120.0° |
| C16 | C15 | C14 | H14 | 172.6° | 62.3° |
| C16 | C15 | H151 | H152 | 119.9° | 120.1° |
| C15 | C16 | N3 | HA | 54.5° | 174.2° |
| C15 | C16 | H161 | H162 | 119.3° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.1° |
| H2 | C2 | C3 | H3 | 0.9° | 0.1° |
| H4 | C4 | C3 | H3 | 1.6° | 0.0° |
| H10 | C10 | C11 | H11 | 2.8° | 0.0° |
| H12 | C12 | C11 | H11 | 7.8° | 0.1° |
| H14 | C14 | C18 | H181 | 53.2° | 57.6° |
| H14 | C14 | C18 | H182 | 65.5° | 177.8° |
| H14 | C14 | C15 | H151 | 67.4° | 177.8° |
| H14 | C14 | C15 | H152 | 52.6° | 57.7° |
| H181 | C18 | C17 | H171 | 55.3° | 59.2° |
| H181 | C18 | C17 | H172 | 175.6° | 60.8° |
| H182 | C18 | C17 | H171 | 63.4° | 179.2° |
| H182 | C18 | C17 | H172 | 56.9° | 59.2° |
| H151 | C15 | C16 | H161 | 63.2° | 179.2° |
| H151 | C15 | C16 | H162 | 56.3° | 59.3° |
| H152 | C15 | C16 | H161 | 56.7° | 59.1° |
| H152 | C15 | C16 | H162 | 176.2° | 60.8° |
| H171 | C17 | N3 | HA | 63.2° | 65.8° |
| H172 | C17 | N3 | HA | 176.5° | 54.2° |
| HA | N3 | C16 | H161 | 65.7° | 65.8° |
| HA | N3 | C16 | H162 | 174.7° | 54.2° |
