A91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O5 | sing | 1.35Å | 1.47Å | |
| C1 | C2 | doub | 1.33Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | N3 | sing | 1.39Å | 1.45Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | sing | 1.35Å | 1.36Å | |
| N3 | N7 | sing | 1.37Å | 1.37Å | |
| C4 | O5 | sing | 1.34Å | 1.34Å | |
| C4 | O6 | doub | 1.22Å | 1.21Å | |
| N7 | C8 | sing | 1.47Å | 1.30Å | |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.47Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | doub | 1.40Å | 1.47Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | C15 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | trip | 1.17Å | 1.18Å | |
| C16 | C17 | sing | 1.43Å | 1.41Å | |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | N22 | doub | 1.33Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C23 | sing | 1.51Å | 1.49Å | |
| C19 | N20 | sing | 1.32Å | 1.38Å | Aromatic |
| N20 | C21 | doub | 1.33Å | 1.37Å | Aromatic |
| C21 | N22 | sing | 1.32Å | 1.36Å | Aromatic |
| C21 | N24 | sing | 1.38Å | 1.31Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C1 | C2 | 104.9° | 108.5° |
| O5 | C1 | H1 | 127.5° | 125.8° |
| C1 | O5 | C4 | 110.6° | 108.8° |
| C2 | C1 | H1 | 127.6° | 125.7° |
| C1 | C2 | N3 | 101.5° | 107.6° |
| C1 | C2 | H2 | 129.3° | 126.3° |
| N3 | C2 | H2 | 129.2° | 126.2° |
| C2 | N3 | C4 | 113.1° | 107.3° |
| C2 | N3 | N7 | 129.5° | 126.4° |
| C4 | N3 | N7 | 117.4° | 126.3° |
| N3 | C4 | O5 | 109.2° | 107.9° |
| N3 | C4 | O6 | 127.2° | 126.0° |
| N3 | N7 | C8 | 118.0° | 111.0° |
| N3 | N7 | HN7 | 106.7° | 111.0° |
| O5 | C4 | O6 | 123.7° | 126.1° |
| C8 | N7 | HN7 | 106.7° | 111.0° |
| N7 | C8 | C9 | 122.8° | 109.5° |
| N7 | C8 | H81 | 105.3° | 109.5° |
| N7 | C8 | H82 | 102.1° | 109.5° |
| C9 | C8 | H81 | 105.3° | 109.5° |
| C9 | C8 | H82 | 102.2° | 109.5° |
| C8 | C9 | C10 | 121.9° | 120.1° |
| C8 | C9 | C14 | 119.3° | 120.1° |
| H81 | C8 | H82 | 120.6° | 109.4° |
| C10 | C9 | C14 | 118.7° | 119.9° |
| C9 | C10 | C15 | 121.9° | 120.2° |
| C9 | C10 | C11 | 120.8° | 119.7° |
| C9 | C14 | C13 | 120.2° | 120.1° |
| C9 | C14 | H14 | 119.9° | 119.9° |
| C15 | C10 | C11 | 117.4° | 120.2° |
| C10 | C15 | C16 | 178.0° | 180.0° |
| C10 | C11 | C12 | 119.5° | 119.8° |
| C10 | C11 | H11 | 120.2° | 120.1° |
| C12 | C11 | H11 | 120.3° | 120.1° |
| C11 | C12 | C13 | 120.5° | 120.2° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C13 | C12 | H12 | 119.7° | 119.9° |
| C12 | C13 | C14 | 120.3° | 120.3° |
| C12 | C13 | H13 | 119.9° | 119.9° |
| C14 | C13 | H13 | 119.9° | 119.8° |
| C13 | C14 | H14 | 119.9° | 119.9° |
| C15 | C16 | C17 | 176.5° | 180.0° |
| C16 | C17 | C18 | 115.1° | 120.6° |
| C16 | C17 | N22 | 121.9° | 120.5° |
| C18 | C17 | N22 | 123.0° | 118.9° |
| C17 | C18 | C19 | 115.2° | 118.4° |
| C17 | C18 | H18 | 122.4° | 120.8° |
| C17 | N22 | C21 | 116.9° | 120.5° |
| C19 | C18 | H18 | 122.4° | 120.8° |
| C18 | C19 | C23 | 119.0° | 120.3° |
| C18 | C19 | N20 | 123.7° | 119.3° |
| C23 | C19 | N20 | 117.3° | 120.4° |
| C19 | C23 | H231 | 109.5° | 109.5° |
| C19 | C23 | H232 | 109.5° | 109.5° |
| C19 | C23 | H233 | 109.4° | 109.5° |
| C19 | N20 | C21 | 116.1° | 121.1° |
| N20 | C21 | N22 | 125.1° | 121.7° |
| N20 | C21 | N24 | 117.8° | 119.2° |
| N22 | C21 | N24 | 117.1° | 119.2° |
| C21 | N24 | H241 | 109.5° | 120.0° |
| C21 | N24 | H242 | 109.5° | 120.0° |
| H231 | C23 | H232 | 109.5° | 109.4° |
| H231 | C23 | H233 | 109.5° | 109.4° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H241 | N24 | H242 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C1 | C2 | H1 | 180.0° | 179.7° |
| O5 | C1 | C2 | N3 | 1.8° | 0.0° |
| O5 | C1 | C2 | H2 | 178.2° | 179.9° |
| C1 | O5 | C4 | N3 | 9.1° | 0.0° |
| C1 | O5 | C4 | O6 | 171.4° | 180.0° |
| C1 | C2 | N3 | H2 | 180.0° | 179.9° |
| C1 | C2 | N3 | C4 | 3.5° | 0.0° |
| C1 | C2 | N3 | N7 | 175.0° | 179.9° |
| C2 | C1 | O5 | C4 | 6.7° | 0.0° |
| H1 | C1 | C2 | N3 | 178.2° | 179.7° |
| H1 | C1 | C2 | H2 | 1.8° | 0.3° |
| H1 | C1 | O5 | C4 | 173.3° | 179.8° |
| C2 | N3 | C4 | N7 | 178.7° | 179.9° |
| C2 | N3 | C4 | O5 | 8.0° | 0.0° |
| C2 | N3 | C4 | O6 | 172.5° | 180.0° |
| C2 | N3 | N7 | C8 | 23.1° | 105.0° |
| C2 | N3 | N7 | HN7 | 96.9° | 131.0° |
| H2 | C2 | N3 | C4 | 176.5° | 179.9° |
| H2 | C2 | N3 | N7 | 5.0° | 0.0° |
| N3 | C4 | O5 | O6 | 179.5° | 180.0° |
| C4 | N3 | N7 | C8 | 155.4° | 75.1° |
| C4 | N3 | N7 | HN7 | 84.6° | 48.9° |
| N7 | N3 | C4 | O5 | 170.7° | 180.0° |
| N7 | N3 | C4 | O6 | 8.8° | 0.1° |
| N3 | N7 | C8 | HN7 | 120.0° | 124.0° |
| N3 | N7 | C8 | C9 | 178.2° | 180.0° |
| N3 | N7 | C8 | H81 | 58.2° | 60.0° |
| N3 | N7 | C8 | H82 | 68.6° | 60.0° |
| N7 | C8 | C9 | H81 | 120.0° | 120.0° |
| N7 | C8 | C9 | H82 | 113.2° | 120.0° |
| N7 | C8 | H81 | H82 | 114.5° | 120.0° |
| N7 | C8 | C9 | C10 | 160.4° | 80.0° |
| N7 | C8 | C9 | C14 | 19.2° | 100.3° |
| HN7 | N7 | C8 | C9 | 61.9° | 56.0° |
| HN7 | N7 | C8 | H81 | 178.1° | 176.1° |
| HN7 | N7 | C8 | H82 | 51.4° | 64.0° |
| C9 | C8 | H81 | H82 | 114.5° | 120.0° |
| C8 | C9 | C10 | C14 | 179.6° | 179.7° |
| C8 | C9 | C10 | C15 | 0.5° | 0.0° |
| C8 | C9 | C10 | C11 | 179.5° | 180.0° |
| C8 | C9 | C14 | C13 | 179.6° | 179.7° |
| C8 | C9 | C14 | H14 | 0.4° | 0.0° |
| H81 | C8 | C9 | C10 | 40.4° | 40.0° |
| H81 | C8 | C9 | C14 | 139.2° | 139.7° |
| H82 | C8 | C9 | C10 | 86.4° | 160.0° |
| H82 | C8 | C9 | C14 | 94.0° | 19.7° |
| C9 | C10 | C15 | C11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 0.0° | 0.6° |
| C10 | C9 | C14 | H14 | 180.0° | 179.7° |
| C9 | C10 | C15 | C16 | 49.1° | 152.2° |
| C14 | C9 | C10 | C15 | 180.0° | 179.7° |
| C14 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | C14 | C13 | C12 | 0.1° | 0.6° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C9 | C14 | C13 | H13 | 179.9° | 179.7° |
| C15 | C10 | C11 | C12 | 180.0° | 180.0° |
| C15 | C10 | C11 | H11 | 0.0° | 0.0° |
| C10 | C15 | C16 | C17 | 74.3° | 89.5° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C15 | C16 | 130.9° | 27.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | H14 | 179.9° | 179.7° |
| H12 | C12 | C13 | C14 | 179.8° | 179.7° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 25.6° | 61.7° |
| C15 | C16 | C17 | N22 | 154.1° | 118.6° |
| C16 | C17 | C18 | N22 | 179.7° | 179.6° |
| C16 | C17 | C18 | C19 | 179.7° | 179.9° |
| C16 | C17 | C18 | H18 | 0.3° | 0.0° |
| C16 | C17 | N22 | C21 | 179.6° | 179.8° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C23 | 180.0° | 179.9° |
| C17 | C18 | C19 | N20 | 0.0° | 0.0° |
| C18 | C17 | N22 | C21 | 0.1° | 0.6° |
| N22 | C17 | C18 | C19 | 0.0° | 0.3° |
| N22 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | N22 | C21 | N20 | 0.2° | 0.6° |
| C17 | N22 | C21 | N24 | 179.7° | 179.7° |
| C18 | C19 | C23 | N20 | 179.9° | 179.9° |
| C18 | C19 | N20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C23 | H231 | 77.0° | 90.1° |
| C18 | C19 | C23 | H232 | 43.0° | 150.0° |
| C18 | C19 | C23 | H233 | 163.0° | 29.9° |
| H18 | C18 | C19 | C23 | 0.1° | 0.1° |
| H18 | C18 | C19 | N20 | 180.0° | 180.0° |
| C23 | C19 | N20 | C21 | 179.9° | 179.9° |
| C19 | C23 | H231 | H232 | 120.0° | 120.0° |
| C19 | C23 | H231 | H233 | 120.0° | 120.0° |
| C19 | C23 | H232 | H233 | 120.0° | 120.1° |
| C19 | N20 | C21 | N22 | 0.1° | 0.3° |
| C19 | N20 | C21 | N24 | 179.8° | 180.0° |
| N20 | C19 | C23 | H231 | 102.9° | 90.0° |
| N20 | C19 | C23 | H232 | 137.1° | 29.9° |
| N20 | C19 | C23 | H233 | 17.1° | 150.0° |
| N20 | C21 | N22 | N24 | 179.9° | 179.7° |
| N20 | C21 | N24 | H241 | 167.1° | 0.1° |
| N20 | C21 | N24 | H242 | 47.1° | 180.0° |
| N22 | C21 | N24 | H241 | 12.9° | 179.8° |
| N22 | C21 | N24 | H242 | 132.8° | 0.3° |
| C21 | N24 | H241 | H242 | 120.0° | 179.9° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
