54M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O14 | sing | 1.43Å | 1.44Å | |
| O14 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | C19 | sing | 1.55Å | 1.58Å | |
| C7 | N16 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C19 | C14 | sing | 1.55Å | 1.54Å | |
| C17 | N16 | doub | 1.29Å | 1.30Å | |
| C17 | N20 | sing | 1.37Å | 1.39Å | |
| C17 | C14 | sing | 1.51Å | 1.53Å | |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C21 | sing | 1.48Å | 1.51Å | |
| C21 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C26 | N21 | sing | 1.32Å | 1.35Å | Aromatic |
| N21 | C24 | doub | 1.32Å | 1.32Å | Aromatic |
| C24 | N23 | sing | 1.32Å | 1.33Å | Aromatic |
| N23 | C22 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N20 | H202 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O14 | C2 | 119.2° | 117.0° |
| O14 | C15 | H151 | 109.5° | 109.5° |
| O14 | C15 | H152 | 109.4° | 109.5° |
| O14 | C15 | H153 | 109.4° | 109.4° |
| O14 | C2 | C3 | 117.5° | 120.0° |
| O14 | C2 | C1 | 121.9° | 120.1° |
| C3 | C2 | C1 | 120.6° | 119.9° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C2 | C1 | C6 | 119.3° | 120.0° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | C7 | 120.4° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C6 | C1 | H1 | 120.3° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C6 | C5 | C7 | 119.6° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C5 | C7 | C19 | 109.9° | 110.3° |
| C5 | C7 | N16 | 109.0° | 110.3° |
| C5 | C7 | C8 | 112.5° | 110.2° |
| C19 | C7 | N16 | 104.3° | 105.2° |
| C19 | C7 | C8 | 107.3° | 110.3° |
| C7 | C19 | C14 | 104.5° | 101.0° |
| C7 | C19 | H191 | 110.7° | 111.1° |
| C7 | C19 | H192 | 110.7° | 111.1° |
| N16 | C7 | C8 | 113.4° | 110.4° |
| C7 | N16 | C17 | 114.7° | 112.3° |
| C7 | C8 | C13 | 119.3° | 120.0° |
| C7 | C8 | C9 | 121.6° | 120.0° |
| C19 | C14 | C17 | 105.3° | 103.8° |
| C14 | C19 | H191 | 110.7° | 111.1° |
| C14 | C19 | H192 | 110.7° | 111.2° |
| C19 | C14 | H141 | 110.5° | 110.5° |
| C19 | C14 | H142 | 110.5° | 110.5° |
| N16 | C17 | N20 | 125.1° | 124.5° |
| N16 | C17 | C14 | 110.9° | 111.1° |
| N20 | C17 | C14 | 123.9° | 124.5° |
| C17 | N20 | H201 | 120.0° | 120.1° |
| C17 | N20 | H202 | 120.0° | 120.0° |
| C17 | C14 | H141 | 110.5° | 110.6° |
| C17 | C14 | H142 | 110.5° | 110.5° |
| C13 | C8 | C9 | 118.9° | 120.1° |
| C8 | C13 | C12 | 120.8° | 119.9° |
| C8 | C13 | H13 | 119.6° | 120.1° |
| C8 | C9 | C10 | 119.9° | 120.3° |
| C8 | C9 | H9 | 120.1° | 119.8° |
| C13 | C12 | C11 | 120.5° | 119.7° |
| C13 | C12 | C21 | 117.6° | 120.2° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C9 | C10 | C11 | 121.3° | 120.1° |
| C10 | C9 | H9 | 120.0° | 119.9° |
| C9 | C10 | H10 | 119.4° | 119.9° |
| C10 | C11 | C12 | 118.4° | 119.9° |
| C11 | C10 | H10 | 119.3° | 120.0° |
| C10 | C11 | H11 | 120.8° | 120.0° |
| C11 | C12 | C21 | 121.7° | 120.1° |
| C12 | C11 | H11 | 120.8° | 120.1° |
| C12 | C21 | C26 | 122.8° | 120.9° |
| C12 | C21 | C22 | 119.4° | 120.9° |
| C26 | C21 | C22 | 117.8° | 118.2° |
| C21 | C26 | N21 | 117.6° | 118.9° |
| C21 | C26 | H26 | 121.2° | 120.6° |
| C21 | C22 | N23 | 120.5° | 118.9° |
| C21 | C22 | H22 | 119.8° | 120.5° |
| C26 | N21 | C24 | 122.5° | 121.0° |
| N21 | C26 | H26 | 121.2° | 120.5° |
| N21 | C24 | N23 | 121.9° | 122.1° |
| N21 | C24 | H24 | 119.0° | 118.9° |
| C24 | N23 | C22 | 119.6° | 120.9° |
| N23 | C24 | H24 | 119.0° | 119.0° |
| N23 | C22 | H22 | 119.7° | 120.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 111.0° |
| H141 | C14 | H142 | 109.5° | 110.7° |
| H201 | N20 | H202 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O14 | C2 | C3 | 164.1° | 180.0° |
| C15 | O14 | C2 | C1 | 16.1° | 0.2° |
| O14 | C15 | H151 | H152 | 120.0° | 120.1° |
| O14 | C15 | H151 | H153 | 120.0° | 119.9° |
| O14 | C15 | H152 | H153 | 120.0° | 119.9° |
| O14 | C2 | C3 | C1 | 179.8° | 179.8° |
| O14 | C2 | C3 | C4 | 178.2° | 180.0° |
| O14 | C2 | C1 | C6 | 179.8° | 180.0° |
| C2 | O14 | C15 | H151 | 180.0° | 60.1° |
| C2 | O14 | C15 | H152 | 60.0° | 60.0° |
| C2 | O14 | C15 | H153 | 60.0° | 179.9° |
| O14 | C2 | C3 | H3 | 1.8° | 0.0° |
| O14 | C2 | C1 | H1 | 0.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C2 | C3 | C4 | H4 | 178.5° | 180.0° |
| C1 | C2 | C3 | C4 | 2.0° | 0.3° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 2.4° | 0.0° |
| C1 | C2 | C3 | H3 | 178.1° | 179.8° |
| C2 | C1 | C6 | H6 | 177.6° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C3 | C4 | C5 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 2.9° | 0.3° |
| C4 | C5 | C6 | C7 | 179.4° | 179.7° |
| C4 | C5 | C7 | C19 | 27.7° | 54.6° |
| C4 | C5 | C7 | N16 | 141.5° | 170.3° |
| C4 | C5 | C7 | C8 | 91.8° | 67.5° |
| C5 | C4 | C3 | H3 | 178.5° | 180.0° |
| C4 | C5 | C6 | H6 | 177.1° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 177.7° | 180.0° |
| C6 | C5 | C7 | C19 | 152.9° | 125.2° |
| C6 | C5 | C7 | N16 | 39.1° | 9.4° |
| C6 | C5 | C7 | C8 | 87.6° | 112.8° |
| C5 | C6 | C1 | H1 | 177.6° | 180.0° |
| C6 | C5 | C4 | H4 | 179.1° | 179.7° |
| C5 | C7 | C19 | N16 | 116.8° | 118.9° |
| C5 | C7 | C19 | C8 | 122.7° | 122.0° |
| C5 | C7 | N16 | C8 | 126.2° | 122.1° |
| C5 | C7 | C19 | C14 | 122.2° | 94.7° |
| C5 | C7 | N16 | C17 | 120.8° | 102.6° |
| C5 | C7 | C8 | C13 | 165.0° | 89.3° |
| C5 | C7 | C8 | C9 | 18.2° | 90.4° |
| C7 | C5 | C4 | H4 | 0.3° | 0.0° |
| C7 | C5 | C6 | H6 | 2.2° | 0.0° |
| C5 | C7 | C19 | H191 | 118.6° | 147.3° |
| C5 | C7 | C19 | H192 | 3.0° | 23.3° |
| C19 | C7 | N16 | C8 | 116.5° | 119.0° |
| C7 | C19 | C14 | H191 | 119.2° | 117.9° |
| C7 | C19 | C14 | H192 | 119.2° | 118.0° |
| C19 | C7 | N16 | C17 | 3.5° | 16.3° |
| C7 | C19 | C14 | C17 | 5.6° | 23.8° |
| C19 | C7 | C8 | C13 | 74.0° | 148.6° |
| C19 | C7 | C8 | C9 | 102.8° | 31.6° |
| C7 | C19 | H191 | H192 | 122.3° | 124.1° |
| C7 | C19 | C14 | H141 | 113.8° | 142.4° |
| C7 | C19 | C14 | H142 | 124.9° | 94.8° |
| N16 | C7 | C19 | C14 | 5.5° | 24.2° |
| C7 | N16 | C17 | N20 | 179.4° | 179.9° |
| C7 | N16 | C17 | C14 | 0.1° | 0.1° |
| N16 | C7 | C8 | C13 | 40.7° | 32.8° |
| N16 | C7 | C8 | C9 | 142.5° | 147.4° |
| N16 | C7 | C19 | H191 | 124.7° | 93.8° |
| N16 | C7 | C19 | H192 | 113.8° | 142.2° |
| C8 | C7 | C19 | C14 | 115.1° | 143.3° |
| C8 | C7 | N16 | C17 | 113.0° | 135.3° |
| C7 | C8 | C13 | C9 | 176.9° | 179.8° |
| C7 | C8 | C13 | C12 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 179.1° | 180.0° |
| C8 | C7 | C19 | H191 | 4.1° | 25.3° |
| C8 | C7 | C19 | H192 | 125.6° | 98.7° |
| C7 | C8 | C13 | H13 | 0.1° | 0.0° |
| C7 | C8 | C9 | H9 | 0.9° | 0.0° |
| C19 | C14 | C17 | N16 | 3.8° | 16.0° |
| C19 | C14 | C17 | N20 | 177.0° | 164.0° |
| C19 | C14 | C17 | H141 | 119.3° | 118.6° |
| C19 | C14 | C17 | H142 | 119.3° | 118.5° |
| C14 | C19 | H191 | H192 | 122.3° | 124.2° |
| C19 | C14 | H141 | H142 | 122.0° | 122.8° |
| N16 | C17 | N20 | C14 | 179.1° | 180.0° |
| N16 | C17 | C14 | H141 | 115.5° | 134.6° |
| N16 | C17 | C14 | H142 | 123.2° | 102.5° |
| N16 | C17 | N20 | H201 | 0.0° | 0.0° |
| N16 | C17 | N20 | H202 | 180.0° | 180.0° |
| N20 | C17 | C14 | H141 | 63.7° | 45.4° |
| N20 | C17 | C14 | H142 | 57.6° | 77.5° |
| C17 | N20 | H201 | H202 | 180.0° | 180.0° |
| C17 | C14 | C19 | H191 | 124.8° | 94.2° |
| C17 | C14 | C19 | H192 | 113.6° | 141.7° |
| C17 | C14 | H141 | H142 | 121.9° | 122.8° |
| C14 | C17 | N20 | H201 | 179.1° | 180.0° |
| C14 | C17 | N20 | H202 | 0.9° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C8 | C9 | C10 | 2.3° | 0.2° |
| C8 | C13 | C12 | C11 | 3.5° | 0.0° |
| C8 | C13 | C12 | C21 | 178.8° | 180.0° |
| C13 | C8 | C9 | H9 | 177.7° | 179.7° |
| C9 | C8 | C13 | C12 | 3.0° | 0.3° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 2.2° | 0.0° |
| C9 | C8 | C13 | H13 | 177.0° | 179.8° |
| C8 | C9 | C10 | H10 | 177.8° | 180.0° |
| C13 | C12 | C11 | C10 | 3.2° | 0.2° |
| C13 | C12 | C11 | C21 | 175.0° | 179.9° |
| C13 | C12 | C21 | C26 | 47.7° | 180.0° |
| C13 | C12 | C21 | C22 | 129.9° | 0.4° |
| C13 | C12 | C11 | H11 | 176.8° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 2.6° | 0.2° |
| C9 | C10 | C11 | H11 | 177.4° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | C21 | 178.3° | 179.7° |
| C11 | C10 | C9 | H9 | 177.8° | 180.0° |
| C11 | C12 | C21 | C26 | 137.2° | 0.1° |
| C11 | C12 | C21 | C22 | 45.3° | 179.7° |
| C11 | C12 | C13 | H13 | 176.5° | 180.0° |
| C12 | C11 | C10 | H10 | 177.4° | 179.8° |
| C12 | C21 | C26 | C22 | 177.6° | 179.6° |
| C12 | C21 | C26 | N21 | 177.9° | 179.9° |
| C12 | C21 | C22 | N23 | 178.4° | 179.8° |
| C21 | C12 | C13 | H13 | 1.3° | 0.1° |
| C21 | C12 | C11 | H11 | 1.8° | 0.0° |
| C12 | C21 | C26 | H26 | 2.1° | 0.1° |
| C12 | C21 | C22 | H22 | 1.6° | 0.1° |
| C21 | C26 | N21 | H26 | 180.0° | 180.0° |
| C21 | C26 | N21 | C24 | 0.1° | 0.0° |
| C26 | C21 | C22 | N23 | 0.8° | 0.5° |
| C26 | C21 | C22 | H22 | 179.2° | 179.7° |
| C22 | C21 | C26 | N21 | 0.3° | 0.3° |
| C21 | C22 | N23 | C24 | 0.8° | 0.5° |
| C21 | C22 | N23 | H22 | 180.0° | 179.8° |
| C22 | C21 | C26 | H26 | 179.7° | 179.7° |
| C26 | N21 | C24 | N23 | 0.2° | 0.0° |
| C26 | N21 | C24 | H24 | 179.8° | 180.0° |
| N21 | C24 | N23 | H24 | 180.0° | 180.0° |
| N21 | C24 | N23 | C22 | 0.3° | 0.2° |
| C24 | N21 | C26 | H26 | 179.9° | 180.0° |
| C24 | N23 | C22 | H22 | 179.2° | 179.7° |
| C22 | N23 | C24 | H24 | 179.7° | 179.7° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 1.5° | 0.0° |
| H1 | C1 | C6 | H6 | 2.4° | 0.0° |
| H191 | C19 | C14 | H141 | 5.4° | 24.4° |
| H191 | C19 | C14 | H142 | 115.9° | 147.3° |
| H192 | C19 | C14 | H141 | 127.0° | 99.7° |
| H192 | C19 | C14 | H142 | 5.7° | 23.2° |
| H9 | C9 | C10 | H10 | 2.1° | 0.0° |
| H10 | C10 | C11 | H11 | 2.5° | 0.0° |
