A1DM6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C2 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.48Å | |
| C3 | N8 | sing | 1.41Å | 1.43Å | |
| N8 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.37Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.36Å | |
| O20 | C21 | sing | 1.43Å | 1.41Å | |
| C15 | O22 | sing | 1.36Å | 1.35Å | |
| O22 | C23 | sing | 1.43Å | 1.41Å | |
| N6 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | N8 | sing | 1.47Å | 1.49Å | |
| C19 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | H7C | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21C | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H23C | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 134.8° | 126.2° |
| C1 | C2 | N6 | 119.7° | 126.2° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C3 | C4 | 106.2° | 107.8° |
| C2 | C3 | N8 | 132.2° | 126.1° |
| C3 | C2 | N6 | 105.4° | 107.6° |
| C3 | C4 | N5 | 109.9° | 108.4° |
| C3 | C4 | C7 | 127.9° | 125.8° |
| C4 | C3 | N8 | 121.6° | 126.1° |
| C4 | N5 | N6 | 105.7° | 108.4° |
| N5 | C4 | C7 | 122.2° | 125.8° |
| N5 | N6 | C2 | 112.7° | 107.8° |
| N5 | N6 | H6 | 123.6° | 126.2° |
| C4 | C7 | H7C | 109.5° | 109.5° |
| C4 | C7 | H7B | 109.5° | 109.5° |
| C4 | C7 | H7A | 109.5° | 109.5° |
| C3 | N8 | C9 | 111.9° | 111.0° |
| C3 | N8 | C13 | 108.3° | 111.0° |
| N8 | C9 | C10 | 109.6° | 109.5° |
| C9 | N8 | C13 | 112.2° | 111.2° |
| N8 | C9 | H9A | 109.5° | 109.5° |
| N8 | C9 | H9B | 109.4° | 109.4° |
| C9 | C10 | C11 | 109.6° | 109.3° |
| C10 | C9 | H9A | 109.5° | 109.5° |
| C10 | C9 | H9B | 109.5° | 109.5° |
| C9 | C10 | H10B | 109.4° | 109.5° |
| C9 | C10 | H10A | 109.4° | 109.4° |
| C10 | C11 | C12 | 108.8° | 109.2° |
| C10 | C11 | C14 | 112.5° | 109.5° |
| C11 | C10 | H10B | 109.4° | 109.5° |
| C11 | C10 | H10A | 109.4° | 109.5° |
| C10 | C11 | H11 | 107.8° | 109.5° |
| C11 | C12 | C13 | 109.5° | 109.3° |
| C12 | C11 | C14 | 111.8° | 109.5° |
| C12 | C11 | H11 | 107.8° | 109.5° |
| C11 | C12 | H12A | 109.4° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.5° |
| C12 | C13 | N8 | 110.1° | 109.5° |
| C12 | C13 | H13B | 109.3° | 109.5° |
| C12 | C13 | H13A | 109.3° | 109.4° |
| C13 | C12 | H12A | 109.4° | 109.5° |
| C13 | C12 | H12B | 109.4° | 109.5° |
| C11 | C14 | C15 | 125.2° | 120.5° |
| C11 | C14 | C19 | 119.9° | 120.4° |
| C14 | C11 | H11 | 108.1° | 109.5° |
| C14 | C15 | C16 | 121.6° | 118.4° |
| C14 | C15 | O22 | 115.6° | 120.8° |
| C15 | C14 | C19 | 114.8° | 119.1° |
| C15 | C16 | C17 | 117.7° | 119.2° |
| C16 | C15 | O22 | 122.8° | 120.8° |
| C15 | C16 | H16 | 121.2° | 120.4° |
| C16 | C17 | N18 | 124.2° | 120.9° |
| C17 | C16 | H16 | 121.2° | 120.5° |
| C16 | C17 | H17 | 117.9° | 119.5° |
| C17 | N18 | C19 | 116.1° | 121.8° |
| N18 | C17 | H17 | 117.9° | 119.6° |
| N18 | C19 | O20 | 118.1° | 119.7° |
| N18 | C19 | C14 | 125.6° | 120.6° |
| C19 | O20 | C21 | 117.5° | 117.0° |
| O20 | C19 | C14 | 116.3° | 119.7° |
| O20 | C21 | H21A | 109.5° | 109.5° |
| O20 | C21 | H21C | 109.5° | 109.5° |
| O20 | C21 | H21B | 109.5° | 109.5° |
| C15 | O22 | C23 | 118.8° | 117.0° |
| O22 | C23 | H23C | 109.5° | 109.5° |
| O22 | C23 | H23A | 109.5° | 109.5° |
| O22 | C23 | H23B | 109.5° | 109.5° |
| C2 | N6 | H6 | 123.7° | 126.0° |
| N8 | C13 | H13B | 109.3° | 109.4° |
| N8 | C13 | H13A | 109.3° | 109.4° |
| H7C | C7 | H7B | 109.4° | 109.5° |
| H7C | C7 | H7A | 109.4° | 109.4° |
| H7B | C7 | H7A | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.4° | 109.5° |
| H13B | C13 | H13A | 109.5° | 109.5° |
| H21A | C21 | H21C | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.4° |
| H21C | C21 | H21B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.4° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H10B | C10 | H10A | 109.5° | 109.6° |
| H12A | C12 | H12B | 109.5° | 109.6° |
| H23C | C23 | H23A | 109.5° | 109.5° |
| H23C | C23 | H23B | 109.5° | 109.4° |
| H23A | C23 | H23B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N6 | 177.3° | 179.8° |
| C1 | C2 | C3 | C4 | 177.6° | 180.0° |
| C1 | C2 | N6 | N5 | 178.5° | 179.8° |
| C1 | C2 | C3 | N8 | 2.9° | 0.2° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C1 | C2 | N6 | H6 | 1.5° | 0.2° |
| C2 | C3 | C4 | N8 | 179.6° | 179.8° |
| C2 | C3 | C4 | N5 | 0.3° | 0.0° |
| C3 | C2 | N6 | N5 | 0.7° | 0.4° |
| C2 | C3 | C4 | C7 | 179.5° | 179.7° |
| C2 | C3 | N8 | C9 | 28.3° | 110.0° |
| C2 | C3 | N8 | C13 | 95.9° | 125.7° |
| C3 | C2 | C1 | H1A | 88.1° | 90.0° |
| C3 | C2 | C1 | H1B | 151.9° | 150.0° |
| C3 | C2 | C1 | H1C | 31.9° | 30.0° |
| C3 | C2 | N6 | H6 | 179.3° | 180.0° |
| C3 | C4 | N5 | C7 | 179.3° | 179.7° |
| C3 | C4 | N5 | N6 | 0.7° | 0.3° |
| C4 | C3 | N8 | C9 | 152.2° | 69.7° |
| C4 | C3 | C2 | N6 | 0.3° | 0.2° |
| C4 | C3 | N8 | C13 | 83.5° | 54.6° |
| C3 | C4 | C7 | H7C | 179.2° | 84.9° |
| C3 | C4 | C7 | H7B | 60.8° | 35.2° |
| C3 | C4 | C7 | H7A | 59.2° | 155.2° |
| N5 | C4 | C3 | N8 | 179.3° | 179.7° |
| C4 | N5 | N6 | C2 | 0.9° | 0.4° |
| N5 | C4 | C7 | H7C | 0.0° | 95.5° |
| N5 | C4 | C7 | H7B | 120.0° | 144.4° |
| N5 | C4 | C7 | H7A | 120.0° | 24.4° |
| C4 | N5 | N6 | H6 | 179.1° | 180.0° |
| N6 | N5 | C4 | C7 | 180.0° | 180.0° |
| N5 | N6 | C2 | H6 | 180.0° | 179.6° |
| C7 | C4 | C3 | N8 | 0.0° | 0.1° |
| C4 | C7 | H7C | H7B | 120.0° | 120.0° |
| C4 | C7 | H7C | H7A | 120.0° | 120.0° |
| C4 | C7 | H7B | H7A | 120.0° | 120.0° |
| C3 | N8 | C9 | C13 | 122.0° | 124.2° |
| C3 | N8 | C9 | C10 | 179.4° | 174.1° |
| C3 | N8 | C13 | C12 | 177.8° | 174.1° |
| N8 | C3 | C2 | N6 | 179.8° | 180.0° |
| C3 | N8 | C9 | H9A | 59.4° | 54.1° |
| C3 | N8 | C9 | H9B | 60.5° | 65.9° |
| C3 | N8 | C13 | H13B | 57.7° | 65.8° |
| C3 | N8 | C13 | H13A | 62.1° | 54.2° |
| N8 | C9 | C10 | H9A | 120.0° | 120.0° |
| N8 | C9 | C10 | H9B | 120.0° | 119.9° |
| N8 | C9 | C10 | C11 | 59.0° | 59.2° |
| C9 | N8 | C13 | C12 | 58.2° | 61.7° |
| N8 | C9 | H9A | H9B | 119.9° | 119.9° |
| C9 | N8 | C13 | H13B | 178.3° | 58.3° |
| C9 | N8 | C13 | H13A | 61.9° | 178.3° |
| N8 | C9 | C10 | H10B | 61.0° | 60.8° |
| N8 | C9 | C10 | H10A | 179.1° | 179.1° |
| C9 | C10 | C11 | H10B | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 120.0° | 119.9° |
| C9 | C10 | C11 | C12 | 59.8° | 57.7° |
| C9 | C10 | C11 | C14 | 175.9° | 177.6° |
| C10 | C9 | N8 | C13 | 58.5° | 61.7° |
| C10 | C9 | H9A | H9B | 120.0° | 120.1° |
| C9 | C10 | H10B | H10A | 119.9° | 120.0° |
| C9 | C10 | C11 | H11 | 56.8° | 62.2° |
| C10 | C11 | C12 | C14 | 124.8° | 119.9° |
| C10 | C11 | C12 | H11 | 116.6° | 119.9° |
| C10 | C11 | C12 | C13 | 59.1° | 57.7° |
| C10 | C11 | C14 | H11 | 118.9° | 120.1° |
| C10 | C11 | C14 | C15 | 59.6° | 120.0° |
| C10 | C11 | C14 | C19 | 121.9° | 60.0° |
| C11 | C10 | C9 | H9A | 179.1° | 179.2° |
| C11 | C10 | C9 | H9B | 61.0° | 60.8° |
| C11 | C10 | H10B | H10A | 119.9° | 120.1° |
| C10 | C11 | C12 | H12A | 60.9° | 177.6° |
| C10 | C11 | C12 | H12B | 179.1° | 62.3° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | C13 | H12B | 120.0° | 119.9° |
| C12 | C11 | C14 | H11 | 118.4° | 120.1° |
| C12 | C11 | C14 | C15 | 63.1° | 120.3° |
| C11 | C12 | C13 | N8 | 57.8° | 59.2° |
| C12 | C11 | C14 | C19 | 115.4° | 59.7° |
| C11 | C12 | C13 | H13B | 177.9° | 60.8° |
| C11 | C12 | C13 | H13A | 62.2° | 179.2° |
| C12 | C11 | C10 | H10B | 60.2° | 62.3° |
| C12 | C11 | C10 | H10A | 179.8° | 177.6° |
| C11 | C12 | H12A | H12B | 120.0° | 120.1° |
| C13 | C12 | C11 | C14 | 176.1° | 177.6° |
| C12 | C13 | N8 | H13B | 120.1° | 120.0° |
| C12 | C13 | N8 | H13A | 120.1° | 120.0° |
| C12 | C13 | H13B | H13A | 119.8° | 120.0° |
| C13 | C12 | C11 | H11 | 57.5° | 62.2° |
| C13 | C12 | H12A | H12B | 120.0° | 120.1° |
| C11 | C14 | C15 | C19 | 178.6° | 180.0° |
| C11 | C14 | C15 | C16 | 177.0° | 179.5° |
| C11 | C14 | C19 | N18 | 178.9° | 179.3° |
| C11 | C14 | C19 | O20 | 2.5° | 0.1° |
| C11 | C14 | C15 | O22 | 2.1° | 0.5° |
| C14 | C11 | C10 | H10B | 64.1° | 57.6° |
| C14 | C11 | C10 | H10A | 55.8° | 62.5° |
| C14 | C11 | C12 | H12A | 63.9° | 62.5° |
| C14 | C11 | C12 | H12B | 56.1° | 57.7° |
| C14 | C15 | C16 | O22 | 179.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.9° | 0.0° |
| C15 | C14 | C19 | N18 | 0.2° | 0.7° |
| C15 | C14 | C19 | O20 | 178.9° | 180.0° |
| C14 | C15 | O22 | C23 | 172.4° | 180.0° |
| C14 | C15 | C16 | H16 | 178.1° | 179.7° |
| C15 | C14 | C11 | H11 | 178.5° | 0.2° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | N18 | 0.5° | 0.3° |
| C16 | C15 | O22 | C23 | 8.5° | 0.1° |
| C16 | C15 | C14 | C19 | 1.5° | 0.4° |
| C15 | C16 | C17 | H17 | 179.5° | 179.7° |
| C16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 1.2° | 0.1° |
| C17 | C16 | C15 | O22 | 179.0° | 180.0° |
| C17 | N18 | C19 | O20 | 179.8° | 179.8° |
| C17 | N18 | C19 | C14 | 1.6° | 0.4° |
| N18 | C17 | C16 | H16 | 179.5° | 180.0° |
| N18 | C19 | O20 | C14 | 178.7° | 179.4° |
| N18 | C19 | O20 | C21 | 0.6° | 0.7° |
| C19 | N18 | C17 | H17 | 178.8° | 180.0° |
| C19 | O20 | C21 | H21A | 180.0° | 60.0° |
| C19 | O20 | C21 | H21C | 60.0° | 60.0° |
| C19 | O20 | C21 | H21B | 60.0° | 180.0° |
| C21 | O20 | C19 | C14 | 178.2° | 180.0° |
| O20 | C21 | H21A | H21C | 120.0° | 120.1° |
| O20 | C21 | H21A | H21B | 120.0° | 120.0° |
| O20 | C21 | H21C | H21B | 120.0° | 120.0° |
| O22 | C15 | C14 | C19 | 179.3° | 179.5° |
| O22 | C15 | C16 | H16 | 1.0° | 0.4° |
| C15 | O22 | C23 | H23C | 180.0° | 60.1° |
| C15 | O22 | C23 | H23A | 60.0° | 60.0° |
| C15 | O22 | C23 | H23B | 60.0° | 180.0° |
| O22 | C23 | H23C | H23A | 120.0° | 120.0° |
| O22 | C23 | H23C | H23B | 120.0° | 120.0° |
| O22 | C23 | H23A | H23B | 120.0° | 120.0° |
| N6 | C2 | C1 | H1A | 88.9° | 89.8° |
| N6 | C2 | C1 | H1B | 31.1° | 30.3° |
| N6 | C2 | C1 | H1C | 151.1° | 150.3° |
| C13 | N8 | C9 | H9A | 178.6° | 178.2° |
| C13 | N8 | C9 | H9B | 61.5° | 58.3° |
| N8 | C13 | H13B | H13A | 119.7° | 120.0° |
| N8 | C13 | C12 | H12A | 62.2° | 179.1° |
| N8 | C13 | C12 | H12B | 177.8° | 60.7° |
| C19 | C14 | C11 | H11 | 3.0° | 179.9° |
| H7C | C7 | H7B | H7A | 120.0° | 120.0° |
| H9A | C9 | C10 | H10B | 59.1° | 59.2° |
| H9A | C9 | C10 | H10A | 60.9° | 60.9° |
| H9B | C9 | C10 | H10B | 179.0° | 179.3° |
| H9B | C9 | C10 | H10A | 59.0° | 59.2° |
| H13B | C13 | C12 | H12A | 57.9° | 59.2° |
| H13B | C13 | C12 | H12B | 62.1° | 179.3° |
| H13A | C13 | C12 | H12A | 177.8° | 60.9° |
| H13A | C13 | C12 | H12B | 57.8° | 59.2° |
| H21A | C21 | H21C | H21B | 120.0° | 119.9° |
| H16 | C16 | C17 | H17 | 0.5° | 0.1° |
| H1A | C1 | H1B | H1C | 120.0° | 120.0° |
| H10B | C10 | C11 | H11 | 176.8° | 177.8° |
| H10A | C10 | C11 | H11 | 63.3° | 57.6° |
| H11 | C11 | C12 | H12A | 177.5° | 57.7° |
| H11 | C11 | C12 | H12B | 62.5° | 177.8° |
| H23C | C23 | H23A | H23B | 120.0° | 120.0° |
