Z48
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | C2 | doub | 1.38Å | 1.35Å | Aromatic |
| C2 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.29Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | C5 | doub | 1.32Å | 1.29Å | Aromatic |
| N6 | C5 | sing | 1.39Å | 1.36Å | |
| C5 | N13 | sing | 1.32Å | 1.29Å | Aromatic |
| N6 | C7 | sing | 1.40Å | 1.39Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N13 | C14 | doub | 1.33Å | 1.29Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.45Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.34Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.30Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | N17 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | C19 | doub | 1.36Å | 1.34Å | Aromatic |
| C19 | C21 | sing | 1.47Å | 1.47Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O22 | C21 | doub | 1.22Å | 1.18Å | |
| C21 | N23 | sing | 1.35Å | 1.32Å | |
| N23 | C24 | sing | 1.47Å | 1.44Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C24 | C26 | sing | 1.53Å | 1.50Å | |
| C24 | C28 | sing | 1.51Å | 1.48Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| O27 | C26 | sing | 1.43Å | 1.38Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| C28 | C33 | doub | 1.38Å | 1.35Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.36Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.34Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | sing | 1.38Å | 1.36Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | C31 | doub | 1.38Å | 1.36Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C33 | C32 | sing | 1.38Å | 1.36Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 118.0° | 120.8° |
| C1 | C2 | C14 | 125.2° | 120.8° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | C14 | 116.8° | 118.4° |
| C2 | C3 | N4 | 119.1° | 119.3° |
| C2 | C3 | H3 | 120.4° | 120.4° |
| C2 | C14 | N13 | 119.7° | 119.0° |
| C2 | C14 | C15 | 127.7° | 120.5° |
| N4 | C3 | H3 | 120.4° | 120.3° |
| C3 | N4 | C5 | 122.7° | 121.0° |
| N4 | C5 | N6 | 115.2° | 119.1° |
| N4 | C5 | N13 | 120.8° | 121.7° |
| N6 | C5 | N13 | 124.1° | 119.1° |
| C5 | N6 | C7 | 133.2° | 120.0° |
| C5 | N6 | HN6 | 113.4° | 119.9° |
| C5 | N13 | C14 | 120.9° | 120.6° |
| C7 | N6 | HN6 | 113.4° | 120.0° |
| N6 | C7 | C8 | 116.5° | 120.1° |
| N6 | C7 | C12 | 124.8° | 120.1° |
| C8 | C7 | C12 | 118.7° | 119.9° |
| C7 | C8 | C9 | 121.3° | 119.9° |
| C7 | C8 | H8 | 119.3° | 120.1° |
| C7 | C12 | C11 | 120.1° | 119.9° |
| C7 | C12 | H12 | 120.0° | 120.0° |
| C9 | C8 | H8 | 119.3° | 120.0° |
| C8 | C9 | C10 | 119.4° | 120.1° |
| C8 | C9 | H9 | 120.3° | 119.9° |
| C10 | C9 | H9 | 120.3° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.2° |
| C9 | C10 | H10 | 120.0° | 119.9° |
| C11 | C10 | H10 | 120.0° | 119.9° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C12 | C11 | H11 | 119.7° | 119.9° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| N13 | C14 | C15 | 112.5° | 120.5° |
| C14 | C15 | C20 | 132.1° | 126.4° |
| C14 | C15 | C16 | 119.9° | 126.4° |
| C20 | C15 | C16 | 107.8° | 107.2° |
| C15 | C20 | C19 | 107.2° | 107.1° |
| C15 | C20 | H20 | 126.5° | 126.4° |
| C15 | C16 | N17 | 107.3° | 108.4° |
| C15 | C16 | H16 | 126.4° | 125.8° |
| N17 | C16 | H16 | 126.3° | 125.8° |
| C16 | N17 | C19 | 111.8° | 109.1° |
| C16 | N17 | HN17 | 124.1° | 125.5° |
| N17 | C19 | C20 | 106.0° | 108.2° |
| N17 | C19 | C21 | 124.9° | 125.9° |
| C19 | N17 | HN17 | 124.1° | 125.5° |
| C20 | C19 | C21 | 129.1° | 125.9° |
| C19 | C20 | H20 | 126.4° | 126.5° |
| C19 | C21 | O22 | 123.0° | 120.0° |
| C19 | C21 | N23 | 118.5° | 120.0° |
| O22 | C21 | N23 | 118.6° | 120.0° |
| C21 | N23 | C24 | 128.2° | 120.0° |
| C21 | N23 | HN23 | 115.9° | 120.0° |
| C24 | N23 | HN23 | 115.9° | 120.0° |
| N23 | C24 | C26 | 104.0° | 109.5° |
| N23 | C24 | C28 | 115.3° | 109.4° |
| N23 | C24 | H24 | 108.3° | 109.5° |
| C26 | C24 | C28 | 106.1° | 109.4° |
| C26 | C24 | H24 | 117.2° | 109.5° |
| C24 | C26 | O27 | 106.5° | 109.5° |
| C24 | C26 | H26 | 110.5° | 109.4° |
| C24 | C26 | H26A | 111.1° | 109.5° |
| C28 | C24 | H24 | 106.3° | 109.5° |
| C24 | C28 | C33 | 121.0° | 119.9° |
| C24 | C28 | C29 | 118.2° | 120.1° |
| O27 | C26 | H26 | 110.5° | 109.5° |
| O27 | C26 | H26A | 111.1° | 109.5° |
| C26 | O27 | HO27 | 109.5° | 114.0° |
| H26 | C26 | H26A | 107.2° | 109.5° |
| C33 | C28 | C29 | 120.8° | 120.0° |
| C28 | C33 | C32 | 118.9° | 120.0° |
| C28 | C33 | H33 | 120.5° | 120.0° |
| C28 | C29 | C30 | 120.8° | 120.1° |
| C28 | C29 | H29 | 119.6° | 120.0° |
| C30 | C29 | H29 | 119.6° | 120.0° |
| C29 | C30 | C31 | 118.6° | 119.9° |
| C29 | C30 | H30 | 120.7° | 120.0° |
| C31 | C30 | H30 | 120.7° | 120.0° |
| C30 | C31 | C32 | 120.7° | 120.0° |
| C30 | C31 | H31 | 119.6° | 120.0° |
| C32 | C31 | H31 | 119.7° | 120.0° |
| C31 | C32 | C33 | 120.3° | 120.0° |
| C31 | C32 | H32 | 119.9° | 120.0° |
| C33 | C32 | H32 | 119.9° | 120.0° |
| C32 | C33 | H33 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | C14 | 179.6° | 179.7° |
| C1 | C2 | C3 | N4 | 179.2° | 180.0° |
| C1 | C2 | C3 | H3 | 0.9° | 0.1° |
| C1 | C2 | C14 | N13 | 178.8° | 179.8° |
| C1 | C2 | C14 | C15 | 4.0° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 29.7° | 89.7° |
| H1 | C1 | C2 | C14 | 150.7° | 90.0° |
| H1A | C1 | C2 | C3 | 90.3° | 30.3° |
| H1A | C1 | C2 | C14 | 89.3° | 150.0° |
| H1B | C1 | C2 | C3 | 149.7° | 150.3° |
| H1B | C1 | C2 | C14 | 30.8° | 30.0° |
| C2 | C3 | N4 | H3 | 180.0° | 179.9° |
| C2 | C3 | N4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C14 | N13 | 1.6° | 0.5° |
| C3 | C2 | C14 | C15 | 176.4° | 179.8° |
| C14 | C2 | C3 | N4 | 1.3° | 0.3° |
| C14 | C2 | C3 | H3 | 178.7° | 179.8° |
| C2 | C14 | N13 | C5 | 1.3° | 0.5° |
| C2 | C14 | N13 | C15 | 175.5° | 179.7° |
| C2 | C14 | C15 | C20 | 15.8° | 145.0° |
| C2 | C14 | C15 | C16 | 159.3° | 34.7° |
| C3 | N4 | C5 | N6 | 179.0° | 180.0° |
| C3 | N4 | C5 | N13 | 0.1° | 0.0° |
| H3 | C3 | N4 | C5 | 179.4° | 179.9° |
| N4 | C5 | N6 | N13 | 179.0° | 180.0° |
| N4 | C5 | N6 | C7 | 173.1° | 5.5° |
| N4 | C5 | N6 | HN6 | 7.0° | 174.5° |
| N4 | C5 | N13 | C14 | 0.5° | 0.2° |
| C5 | N6 | C7 | HN6 | 180.0° | 180.0° |
| C5 | N6 | C7 | C8 | 167.9° | 39.2° |
| C5 | N6 | C7 | C12 | 13.0° | 141.0° |
| N6 | C5 | N13 | C14 | 178.5° | 179.7° |
| N13 | C5 | N6 | C7 | 6.0° | 174.4° |
| N13 | C5 | N6 | HN6 | 174.0° | 5.6° |
| C5 | N13 | C14 | C15 | 176.8° | 179.8° |
| N6 | C7 | C8 | C12 | 179.2° | 179.8° |
| N6 | C7 | C8 | C9 | 179.3° | 180.0° |
| N6 | C7 | C8 | H8 | 0.7° | 0.0° |
| N6 | C7 | C12 | C11 | 179.3° | 179.7° |
| N6 | C7 | C12 | H12 | 0.7° | 0.1° |
| HN6 | N6 | C7 | C8 | 12.0° | 140.8° |
| HN6 | N6 | C7 | C12 | 167.1° | 39.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C7 | C12 | C11 | 0.2° | 0.5° |
| C8 | C7 | C12 | H12 | 179.8° | 179.7° |
| C12 | C7 | C8 | C9 | 0.2° | 0.2° |
| C12 | C7 | C8 | H8 | 179.8° | 179.8° |
| C7 | C12 | C11 | C10 | 0.2° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.8° |
| C7 | C12 | C11 | H11 | 179.8° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| H8 | C8 | C9 | C10 | 179.8° | 179.9° |
| H8 | C8 | C9 | H9 | 0.2° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.2° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| H9 | C9 | C10 | C11 | 179.8° | 180.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 179.7° | 179.7° |
| H10 | C10 | C11 | C12 | 179.7° | 179.7° |
| H10 | C10 | C11 | H11 | 0.3° | 0.1° |
| H11 | C11 | C12 | H12 | 0.2° | 0.1° |
| N13 | C14 | C15 | C20 | 169.1° | 34.7° |
| N13 | C14 | C15 | C16 | 15.8° | 145.6° |
| C14 | C15 | C20 | C16 | 175.5° | 179.8° |
| C14 | C15 | C16 | N17 | 177.1° | 180.0° |
| C14 | C15 | C16 | H16 | 2.9° | 0.0° |
| C14 | C15 | C20 | C19 | 176.7° | 179.8° |
| C14 | C15 | C20 | H20 | 3.3° | 0.1° |
| C20 | C15 | C16 | N17 | 0.9° | 0.2° |
| C20 | C15 | C16 | H16 | 179.0° | 179.8° |
| C15 | C20 | C19 | N17 | 0.9° | 0.4° |
| C15 | C20 | C19 | H20 | 180.0° | 179.9° |
| C15 | C20 | C19 | C21 | 178.4° | 179.8° |
| C15 | C16 | N17 | H16 | 180.0° | 180.0° |
| C15 | C16 | N17 | C19 | 0.4° | 0.0° |
| C16 | C15 | C20 | C19 | 1.2° | 0.4° |
| C16 | C15 | C20 | H20 | 178.8° | 179.7° |
| C15 | C16 | N17 | HN17 | 179.7° | 180.0° |
| C16 | N17 | C19 | HN17 | 180.0° | 180.0° |
| C16 | N17 | C19 | C20 | 0.4° | 0.3° |
| C16 | N17 | C19 | C21 | 179.0° | 180.0° |
| H16 | C16 | N17 | C19 | 179.6° | 180.0° |
| H16 | C16 | N17 | HN17 | 0.3° | 0.0° |
| N17 | C19 | C20 | C21 | 179.3° | 179.8° |
| N17 | C19 | C20 | H20 | 179.0° | 179.7° |
| N17 | C19 | C21 | O22 | 154.6° | 180.0° |
| N17 | C19 | C21 | N23 | 25.6° | 0.0° |
| C20 | C19 | C21 | O22 | 26.2° | 0.3° |
| C20 | C19 | C21 | N23 | 153.6° | 179.7° |
| C20 | C19 | N17 | HN17 | 179.6° | 179.8° |
| C21 | C19 | C20 | H20 | 1.6° | 0.0° |
| C19 | C21 | O22 | N23 | 179.8° | 180.0° |
| C19 | C21 | N23 | C24 | 178.8° | 180.0° |
| C19 | C21 | N23 | HN23 | 1.1° | 0.0° |
| C21 | C19 | N17 | HN17 | 1.1° | 0.0° |
| O22 | C21 | N23 | C24 | 1.4° | 0.0° |
| O22 | C21 | N23 | HN23 | 178.7° | 180.0° |
| C21 | N23 | C24 | HN23 | 180.0° | 180.0° |
| C21 | N23 | C24 | C26 | 156.1° | 85.1° |
| C21 | N23 | C24 | C28 | 88.1° | 155.0° |
| C21 | N23 | C24 | H24 | 30.7° | 35.0° |
| N23 | C24 | C26 | C28 | 122.1° | 119.9° |
| N23 | C24 | C26 | H24 | 119.5° | 120.0° |
| N23 | C24 | C28 | H24 | 120.0° | 120.1° |
| N23 | C24 | C26 | O27 | 70.3° | 65.0° |
| N23 | C24 | C26 | H26 | 169.6° | 55.1° |
| N23 | C24 | C26 | H26A | 50.8° | 175.0° |
| N23 | C24 | C28 | C33 | 20.3° | 140.0° |
| N23 | C24 | C28 | C29 | 160.4° | 40.2° |
| HN23 | N23 | C24 | C26 | 23.8° | 95.0° |
| HN23 | N23 | C24 | C28 | 91.9° | 25.0° |
| HN23 | N23 | C24 | H24 | 149.2° | 145.0° |
| C26 | C24 | C28 | H24 | 125.5° | 120.0° |
| C24 | C26 | O27 | H26 | 120.0° | 120.0° |
| C24 | C26 | O27 | H26A | 121.1° | 120.0° |
| C24 | C26 | H26 | H26A | 121.2° | 119.9° |
| C24 | C26 | O27 | HO27 | 127.8° | 180.0° |
| C26 | C24 | C28 | C33 | 94.2° | 100.0° |
| C26 | C24 | C28 | C29 | 85.1° | 79.7° |
| C28 | C24 | C26 | O27 | 167.6° | 55.0° |
| C28 | C24 | C26 | H26 | 47.6° | 175.0° |
| C28 | C24 | C26 | H26A | 71.3° | 65.1° |
| C24 | C28 | C33 | C29 | 179.3° | 179.8° |
| C24 | C28 | C29 | C30 | 179.3° | 180.0° |
| C24 | C28 | C29 | H29 | 0.7° | 0.0° |
| C24 | C28 | C33 | C32 | 179.4° | 179.7° |
| C24 | C28 | C33 | H33 | 0.6° | 0.0° |
| H24 | C24 | C26 | O27 | 49.1° | 175.0° |
| H24 | C24 | C26 | H26 | 70.9° | 65.0° |
| H24 | C24 | C26 | H26A | 170.3° | 55.0° |
| H24 | C24 | C28 | C33 | 140.3° | 20.0° |
| H24 | C24 | C28 | C29 | 40.4° | 160.3° |
| O27 | C26 | H26 | H26A | 121.2° | 120.0° |
| H26 | C26 | O27 | HO27 | 7.8° | 60.0° |
| H26A | C26 | O27 | HO27 | 111.1° | 60.0° |
| C33 | C28 | C29 | C30 | 0.0° | 0.3° |
| C33 | C28 | C29 | H29 | 180.0° | 179.7° |
| C28 | C33 | C32 | C31 | 0.1° | 0.5° |
| C28 | C33 | C32 | H33 | 180.0° | 179.8° |
| C28 | C33 | C32 | H32 | 179.9° | 179.7° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.3° | 0.0° |
| C28 | C29 | C30 | H30 | 179.7° | 179.9° |
| C29 | C28 | C33 | C32 | 0.1° | 0.5° |
| C29 | C28 | C33 | H33 | 179.9° | 179.7° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.5° | 0.0° |
| C29 | C30 | C31 | H31 | 179.6° | 180.0° |
| H29 | C29 | C30 | C31 | 179.7° | 180.0° |
| H29 | C29 | C30 | H30 | 0.3° | 0.1° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.3° | 0.3° |
| C30 | C31 | C32 | H32 | 179.6° | 180.0° |
| H30 | C30 | C31 | C32 | 179.5° | 179.9° |
| H30 | C30 | C31 | H31 | 0.5° | 0.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.7° |
| C31 | C32 | C33 | H33 | 179.9° | 179.7° |
| H31 | C31 | C32 | C33 | 179.7° | 179.8° |
| H31 | C31 | C32 | H32 | 0.3° | 0.0° |
| H32 | C32 | C33 | H33 | 0.1° | 0.0° |
