T40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C6 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| C6 | N | sing | 1.35Å | 1.38Å | |
| C5 | C | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.42Å | 1.41Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C7 | sing | 1.37Å | 1.40Å | |
| C7 | C8 | doub | 1.36Å | 1.36Å | |
| C7 | C9 | sing | 1.48Å | 1.48Å | |
| C8 | C4 | sing | 1.46Å | 1.46Å | |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C20 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C19 | sing | 1.47Å | 1.47Å | |
| N1 | C16 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C17 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C | HA | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N2 | HB | sing | 1.01Å | 1.00Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C6 | C5 | 123.5° | 120.2° |
| O | C6 | N | 120.7° | 120.3° |
| C5 | C6 | N | 115.7° | 119.5° |
| C6 | C5 | C | 119.9° | 122.0° |
| C6 | C5 | C4 | 120.3° | 118.5° |
| C6 | N | C7 | 125.4° | 122.1° |
| C6 | N | H | 117.3° | 119.0° |
| C | C5 | C4 | 119.6° | 119.6° |
| C5 | C | C1 | 120.1° | 119.5° |
| C5 | C | HA | 120.0° | 120.3° |
| C5 | C4 | C8 | 118.7° | 118.4° |
| C5 | C4 | C3 | 120.0° | 119.7° |
| C | C1 | C2 | 120.3° | 120.8° |
| C1 | C | HA | 119.9° | 120.3° |
| C | C1 | H1 | 119.9° | 119.6° |
| N | C7 | C8 | 119.0° | 122.1° |
| N | C7 | C9 | 117.0° | 119.0° |
| C7 | N | H | 117.3° | 118.9° |
| C8 | C7 | C9 | 123.9° | 118.9° |
| C7 | C8 | C4 | 120.8° | 119.4° |
| C7 | C8 | H8 | 119.6° | 120.3° |
| C7 | C9 | C14 | 121.1° | 120.1° |
| C7 | C9 | C10 | 120.7° | 120.1° |
| C8 | C4 | C3 | 121.1° | 121.9° |
| C4 | C8 | H8 | 119.6° | 120.3° |
| C4 | C3 | C20 | 122.2° | 120.2° |
| C4 | C3 | C2 | 118.4° | 119.7° |
| C20 | C3 | C2 | 119.3° | 120.1° |
| C3 | C20 | H201 | 109.5° | 109.5° |
| C3 | C20 | H202 | 109.5° | 109.5° |
| C3 | C20 | H203 | 109.5° | 109.4° |
| C3 | C2 | C1 | 121.4° | 120.9° |
| C3 | C2 | H2 | 119.3° | 119.6° |
| C2 | C1 | H1 | 119.9° | 119.6° |
| C1 | C2 | H2 | 119.3° | 119.5° |
| C14 | C9 | C10 | 118.2° | 119.8° |
| C9 | C14 | C13 | 120.7° | 119.8° |
| C9 | C14 | H14 | 119.6° | 120.1° |
| C9 | C10 | C11 | 120.6° | 119.8° |
| C9 | C10 | H10 | 119.7° | 120.1° |
| C14 | C13 | C12 | 121.0° | 120.1° |
| C13 | C14 | H14 | 119.7° | 120.1° |
| C14 | C13 | H13 | 119.5° | 119.9° |
| C13 | C12 | C11 | 118.2° | 120.3° |
| C13 | C12 | C15 | 120.7° | 119.8° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C11 | C12 | C15 | 120.2° | 119.9° |
| C12 | C11 | C10 | 121.3° | 120.2° |
| C12 | C11 | H11 | 119.4° | 119.9° |
| C12 | C15 | N1 | 117.2° | 109.5° |
| C12 | C15 | H151 | 107.5° | 109.4° |
| C12 | C15 | H152 | 107.5° | 109.5° |
| C11 | C10 | H10 | 119.7° | 120.1° |
| C10 | C11 | H11 | 119.4° | 119.9° |
| C15 | N1 | C19 | 110.7° | 111.0° |
| C15 | N1 | C16 | 113.0° | 111.0° |
| N1 | C15 | H151 | 107.5° | 109.5° |
| N1 | C15 | H152 | 107.5° | 109.5° |
| C19 | N1 | C16 | 109.3° | 110.9° |
| N1 | C19 | C18 | 112.6° | 109.4° |
| N1 | C19 | H191 | 108.7° | 109.5° |
| N1 | C19 | H192 | 108.7° | 109.4° |
| N1 | C16 | C17 | 111.7° | 109.4° |
| N1 | C16 | H161 | 108.9° | 109.5° |
| N1 | C16 | H162 | 108.9° | 109.5° |
| C19 | C18 | N2 | 110.2° | 109.4° |
| C18 | C19 | H191 | 108.7° | 109.5° |
| C18 | C19 | H192 | 108.7° | 109.5° |
| C19 | C18 | H181 | 109.3° | 109.5° |
| C19 | C18 | H182 | 109.3° | 109.5° |
| C18 | N2 | C17 | 111.4° | 110.9° |
| N2 | C18 | H181 | 109.3° | 109.4° |
| N2 | C18 | H182 | 109.3° | 109.5° |
| C18 | N2 | HB | 109.0° | 111.0° |
| N2 | C17 | C16 | 110.4° | 109.4° |
| C17 | N2 | HB | 109.0° | 111.1° |
| N2 | C17 | H171 | 109.2° | 109.4° |
| N2 | C17 | H172 | 109.2° | 109.5° |
| C17 | C16 | H161 | 108.9° | 109.5° |
| C17 | C16 | H162 | 108.9° | 109.5° |
| C16 | C17 | H171 | 109.2° | 109.5° |
| C16 | C17 | H172 | 109.2° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C6 | C5 | N | 179.2° | 179.7° |
| O | C6 | C5 | C | 4.7° | 0.0° |
| O | C6 | C5 | C4 | 179.8° | 180.0° |
| O | C6 | N | C7 | 178.6° | 179.9° |
| O | C6 | N | H | 1.4° | 0.0° |
| C6 | C5 | C | C4 | 175.6° | 180.0° |
| C6 | C5 | C | C1 | 173.2° | 179.9° |
| C5 | C6 | N | C7 | 0.6° | 0.2° |
| C6 | C5 | C4 | C8 | 1.8° | 0.0° |
| C6 | C5 | C4 | C3 | 176.8° | 180.0° |
| C5 | C6 | N | H | 179.3° | 179.7° |
| C6 | C5 | C | HA | 6.8° | 0.0° |
| N | C6 | C5 | C | 174.6° | 179.7° |
| N | C6 | C5 | C4 | 1.0° | 0.3° |
| C6 | N | C7 | H | 180.0° | 179.9° |
| C6 | N | C7 | C8 | 1.4° | 0.1° |
| C6 | N | C7 | C9 | 179.8° | 180.0° |
| C5 | C | C1 | HA | 180.0° | 179.9° |
| C | C5 | C4 | C8 | 173.7° | 180.0° |
| C | C5 | C4 | C3 | 1.3° | 0.0° |
| C5 | C | C1 | C2 | 2.8° | 0.0° |
| C5 | C | C1 | H1 | 177.2° | 180.0° |
| C4 | C5 | C | C1 | 2.4° | 0.0° |
| C5 | C4 | C8 | C7 | 1.1° | 0.3° |
| C5 | C4 | C8 | C3 | 175.0° | 180.0° |
| C5 | C4 | C3 | C20 | 171.7° | 180.0° |
| C5 | C4 | C3 | C2 | 4.5° | 0.0° |
| C4 | C5 | C | HA | 177.6° | 179.9° |
| C5 | C4 | C8 | H8 | 178.9° | 180.0° |
| C | C1 | C2 | C3 | 0.6° | 0.1° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | H2 | 179.4° | 180.0° |
| N | C7 | C8 | C9 | 178.3° | 180.0° |
| N | C7 | C8 | C4 | 0.4° | 0.3° |
| N | C7 | C9 | C14 | 20.4° | 0.0° |
| N | C7 | C9 | C10 | 157.9° | 179.7° |
| N | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C8 | C4 | H8 | 180.0° | 179.7° |
| C7 | C8 | C4 | C3 | 176.1° | 179.7° |
| C8 | C7 | C9 | C14 | 161.3° | 180.0° |
| C8 | C7 | C9 | C10 | 20.4° | 0.3° |
| C8 | C7 | N | H | 178.6° | 180.0° |
| C9 | C7 | C8 | C4 | 178.7° | 179.7° |
| C7 | C9 | C14 | C10 | 178.3° | 179.7° |
| C7 | C9 | C14 | C13 | 177.6° | 180.0° |
| C7 | C9 | C10 | C11 | 177.0° | 179.7° |
| C9 | C7 | N | H | 0.2° | 0.0° |
| C9 | C7 | C8 | H8 | 1.3° | 0.0° |
| C7 | C9 | C14 | H14 | 2.4° | 0.0° |
| C7 | C9 | C10 | H10 | 3.1° | 0.0° |
| C8 | C4 | C3 | C20 | 13.3° | 0.0° |
| C8 | C4 | C3 | C2 | 170.4° | 180.0° |
| C4 | C3 | C20 | C2 | 176.2° | 179.9° |
| C4 | C3 | C2 | C1 | 4.2° | 0.1° |
| C3 | C4 | C8 | H8 | 3.9° | 0.0° |
| C4 | C3 | C20 | H201 | 88.0° | 90.0° |
| C4 | C3 | C20 | H202 | 152.0° | 150.0° |
| C4 | C3 | C20 | H203 | 32.0° | 30.0° |
| C4 | C3 | C2 | H2 | 175.7° | 180.0° |
| C20 | C3 | C2 | C1 | 172.2° | 180.0° |
| C3 | C20 | H201 | H202 | 120.0° | 120.0° |
| C3 | C20 | H201 | H203 | 120.0° | 119.9° |
| C3 | C20 | H202 | H203 | 120.0° | 119.9° |
| C20 | C3 | C2 | H2 | 7.9° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| C2 | C3 | C20 | H201 | 88.2° | 90.0° |
| C2 | C3 | C20 | H202 | 31.8° | 30.1° |
| C2 | C3 | C20 | H203 | 151.7° | 150.1° |
| C2 | C1 | C | HA | 177.3° | 179.9° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 1.3° | 0.1° |
| C14 | C9 | C10 | C11 | 1.3° | 0.6° |
| C14 | C9 | C10 | H10 | 178.6° | 179.7° |
| C9 | C14 | C13 | H13 | 178.7° | 180.0° |
| C10 | C9 | C14 | C13 | 0.7° | 0.3° |
| C9 | C10 | C11 | C12 | 0.0° | 0.6° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C14 | H14 | 179.3° | 179.7° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 2.6° | 0.1° |
| C14 | C13 | C12 | C15 | 166.4° | 180.0° |
| C13 | C12 | C11 | C15 | 169.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.9° | 0.3° |
| C13 | C12 | C15 | N1 | 101.5° | 90.0° |
| C12 | C13 | C14 | H14 | 178.7° | 179.9° |
| C13 | C12 | C11 | H11 | 178.1° | 180.0° |
| C13 | C12 | C15 | H151 | 19.6° | 150.0° |
| C13 | C12 | C15 | H152 | 137.4° | 30.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.7° |
| C11 | C12 | C15 | N1 | 89.8° | 90.0° |
| C12 | C11 | C10 | H10 | 179.9° | 179.7° |
| C11 | C12 | C13 | H13 | 177.5° | 180.0° |
| C11 | C12 | C15 | H151 | 149.1° | 30.0° |
| C11 | C12 | C15 | H152 | 31.4° | 150.0° |
| C15 | C12 | C11 | C10 | 167.1° | 179.7° |
| C12 | C15 | N1 | H151 | 121.1° | 120.0° |
| C12 | C15 | N1 | H152 | 121.1° | 120.0° |
| C12 | C15 | N1 | C19 | 139.9° | 170.0° |
| C12 | C15 | N1 | C16 | 17.0° | 66.2° |
| C15 | C12 | C13 | H13 | 13.5° | 0.1° |
| C15 | C12 | C11 | H11 | 12.9° | 0.0° |
| C12 | C15 | H151 | H152 | 116.5° | 120.0° |
| C15 | N1 | C19 | C16 | 125.1° | 123.9° |
| C15 | N1 | C19 | C18 | 178.9° | 176.8° |
| C15 | N1 | C16 | C17 | 179.9° | 176.8° |
| N1 | C15 | H151 | H152 | 116.5° | 120.0° |
| C15 | N1 | C19 | H191 | 58.4° | 56.8° |
| C15 | N1 | C19 | H192 | 60.6° | 63.2° |
| C15 | N1 | C16 | H161 | 59.8° | 63.2° |
| C15 | N1 | C16 | H162 | 59.5° | 56.8° |
| N1 | C19 | C18 | H191 | 120.5° | 120.0° |
| N1 | C19 | C18 | H192 | 120.5° | 119.9° |
| N1 | C19 | C18 | N2 | 55.8° | 58.3° |
| C19 | N1 | C16 | C17 | 56.4° | 59.3° |
| C19 | N1 | C15 | H151 | 98.9° | 50.0° |
| C19 | N1 | C15 | H152 | 18.8° | 70.0° |
| N1 | C19 | H191 | H192 | 118.6° | 120.0° |
| C19 | N1 | C16 | H161 | 63.9° | 60.7° |
| C19 | N1 | C16 | H162 | 176.7° | 179.3° |
| N1 | C19 | C18 | H181 | 64.3° | 61.5° |
| N1 | C19 | C18 | H182 | 175.9° | 178.4° |
| C16 | N1 | C19 | C18 | 56.0° | 59.3° |
| N1 | C16 | C17 | N2 | 57.4° | 58.3° |
| N1 | C16 | C17 | H161 | 120.3° | 120.0° |
| N1 | C16 | C17 | H162 | 120.3° | 120.0° |
| C16 | N1 | C15 | H151 | 138.1° | 173.8° |
| C16 | N1 | C15 | H152 | 104.1° | 53.8° |
| C16 | N1 | C19 | H191 | 176.5° | 179.3° |
| C16 | N1 | C19 | H192 | 64.4° | 60.7° |
| N1 | C16 | H161 | H162 | 119.0° | 120.1° |
| N1 | C16 | C17 | H171 | 62.7° | 61.6° |
| N1 | C16 | C17 | H172 | 177.6° | 178.3° |
| C19 | C18 | N2 | H181 | 120.1° | 119.9° |
| C19 | C18 | N2 | H182 | 120.1° | 120.0° |
| C19 | C18 | N2 | C17 | 55.5° | 59.3° |
| C18 | C19 | H191 | H192 | 118.5° | 120.1° |
| C19 | C18 | H181 | H182 | 119.7° | 120.1° |
| C19 | C18 | N2 | HB | 175.8° | 176.8° |
| C18 | N2 | C17 | HB | 120.3° | 123.9° |
| C18 | N2 | C17 | C16 | 56.5° | 59.3° |
| N2 | C18 | C19 | H191 | 176.3° | 178.3° |
| N2 | C18 | C19 | H192 | 64.7° | 61.6° |
| N2 | C18 | H181 | H182 | 119.7° | 120.1° |
| C18 | N2 | C17 | H171 | 63.6° | 60.7° |
| C18 | N2 | C17 | H172 | 176.7° | 179.3° |
| N2 | C17 | C16 | H171 | 120.1° | 119.9° |
| N2 | C17 | C16 | H172 | 120.1° | 120.0° |
| N2 | C17 | C16 | H161 | 62.9° | 61.6° |
| N2 | C17 | C16 | H162 | 177.8° | 178.4° |
| C17 | N2 | C18 | H181 | 64.6° | 60.7° |
| C17 | N2 | C18 | H182 | 175.6° | 179.3° |
| N2 | C17 | H171 | H172 | 119.6° | 120.0° |
| C17 | C16 | H161 | H162 | 119.0° | 120.0° |
| C16 | C17 | N2 | HB | 176.8° | 176.8° |
| C16 | C17 | H171 | H172 | 119.6° | 120.1° |
| HA | C | C1 | H1 | 2.7° | 0.1° |
| H1 | C1 | C2 | H2 | 0.6° | 0.1° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H14 | C14 | C13 | H13 | 1.3° | 0.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| H191 | C19 | C18 | H181 | 56.2° | 58.4° |
| H191 | C19 | C18 | H182 | 63.6° | 61.7° |
| H192 | C19 | C18 | H181 | 175.3° | 178.6° |
| H192 | C19 | C18 | H182 | 55.5° | 58.5° |
| H161 | C16 | C17 | H171 | 177.0° | 178.5° |
| H161 | C16 | C17 | H172 | 57.3° | 58.3° |
| H162 | C16 | C17 | H171 | 57.7° | 58.5° |
| H162 | C16 | C17 | H172 | 62.1° | 61.7° |
| H181 | C18 | N2 | HB | 55.7° | 63.3° |
| H182 | C18 | N2 | HB | 64.1° | 56.8° |
| HB | N2 | C17 | H171 | 56.7° | 63.2° |
| HB | N2 | C17 | H172 | 63.0° | 56.8° |
