A1BVL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| N11 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.38Å | 1.36Å | |
| N3 | C2 | sing | 1.47Å | 1.46Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C1 | N12 | sing | 1.47Å | 1.46Å | |
| C5 | N12 | sing | 1.47Å | 1.47Å | |
| N12 | C13 | sing | 1.39Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | N24 | sing | 1.33Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.32Å | 1.34Å | Aromatic |
| N24 | N23 | doub | 1.28Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.48Å | |
| C15 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| N19 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| N23 | C22 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 115.9° | 118.6° |
| C9 | C10 | N11 | 123.5° | 119.2° |
| C9 | C10 | H4 | 118.3° | 120.4° |
| C10 | C9 | H17 | 122.1° | 120.7° |
| C9 | C8 | N7 | 123.4° | 119.2° |
| C9 | C8 | H16 | 118.3° | 120.4° |
| C8 | C9 | H17 | 122.0° | 120.7° |
| C10 | N11 | C6 | 115.4° | 120.7° |
| N11 | C10 | H4 | 118.2° | 120.4° |
| C8 | N7 | C6 | 115.4° | 120.8° |
| N7 | C8 | H16 | 118.3° | 120.4° |
| N11 | C6 | N7 | 126.5° | 121.6° |
| N11 | C6 | N3 | 116.7° | 119.2° |
| N7 | C6 | N3 | 116.8° | 119.3° |
| C6 | N3 | C2 | 123.3° | 111.0° |
| C6 | N3 | C4 | 123.5° | 111.0° |
| C2 | N3 | C4 | 113.2° | 110.9° |
| N3 | C2 | C1 | 110.3° | 109.3° |
| N3 | C2 | H7 | 109.3° | 109.5° |
| N3 | C2 | H8 | 109.2° | 109.5° |
| N3 | C4 | C5 | 110.6° | 109.4° |
| N3 | C4 | H12 | 109.2° | 109.5° |
| N3 | C4 | H13 | 109.2° | 109.5° |
| C2 | C1 | N12 | 109.5° | 109.3° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.3° | 109.5° |
| C1 | C2 | H8 | 109.3° | 109.5° |
| C4 | C5 | N12 | 111.1° | 109.3° |
| C5 | C4 | H12 | 109.2° | 109.5° |
| C5 | C4 | H13 | 109.2° | 109.5° |
| C4 | C5 | H14 | 109.0° | 109.5° |
| C4 | C5 | H15 | 109.0° | 109.5° |
| C1 | N12 | C5 | 112.2° | 110.9° |
| C1 | N12 | C13 | 121.3° | 111.0° |
| N12 | C1 | H2 | 109.5° | 109.6° |
| N12 | C1 | H3 | 109.5° | 109.5° |
| C5 | N12 | C13 | 119.1° | 111.0° |
| N12 | C5 | H14 | 109.1° | 109.5° |
| N12 | C5 | H15 | 109.1° | 109.5° |
| N12 | C13 | C14 | 121.6° | 120.1° |
| N12 | C13 | N24 | 116.1° | 120.1° |
| C14 | C13 | N24 | 121.9° | 119.8° |
| C13 | C14 | C15 | 118.4° | 117.7° |
| C13 | C14 | H1 | 120.8° | 121.1° |
| C13 | N24 | N23 | 120.1° | 122.4° |
| C14 | C15 | C16 | 122.2° | 121.1° |
| C14 | C15 | C22 | 116.5° | 117.9° |
| C15 | C14 | H1 | 120.9° | 121.1° |
| C20 | C21 | C16 | 119.2° | 119.0° |
| C21 | C20 | N19 | 123.5° | 120.9° |
| C21 | C20 | H9 | 118.2° | 119.6° |
| C20 | C21 | H10 | 120.4° | 120.5° |
| C21 | C16 | C15 | 121.5° | 120.9° |
| C21 | C16 | C17 | 117.4° | 118.2° |
| C16 | C21 | H10 | 120.4° | 120.5° |
| C20 | N19 | C18 | 116.8° | 122.0° |
| N19 | C20 | H9 | 118.2° | 119.6° |
| N24 | N23 | C22 | 120.2° | 122.4° |
| C16 | C15 | C22 | 121.2° | 121.1° |
| C15 | C16 | C17 | 121.1° | 120.9° |
| C15 | C22 | N23 | 123.0° | 119.8° |
| C15 | C22 | H11 | 118.5° | 120.1° |
| C16 | C17 | C18 | 119.3° | 119.0° |
| C16 | C17 | H5 | 120.3° | 120.5° |
| N19 | C18 | C17 | 123.6° | 120.9° |
| N19 | C18 | H6 | 118.2° | 119.6° |
| N23 | C22 | H11 | 118.5° | 120.1° |
| C18 | C17 | H5 | 120.3° | 120.5° |
| C17 | C18 | H6 | 118.2° | 119.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H12 | C4 | H13 | 109.5° | 109.5° |
| H14 | C5 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H17 | 180.0° | 180.0° |
| C9 | C10 | N11 | H4 | 180.0° | 179.7° |
| C10 | C9 | C8 | N7 | 0.0° | 0.5° |
| C9 | C10 | N11 | C6 | 0.0° | 0.3° |
| C10 | C9 | C8 | H16 | 180.0° | 179.7° |
| C8 | C9 | C10 | N11 | 0.0° | 0.0° |
| C9 | C8 | N7 | H16 | 180.0° | 179.2° |
| C9 | C8 | N7 | C6 | 0.1° | 0.8° |
| C8 | C9 | C10 | H4 | 180.0° | 179.7° |
| C10 | N11 | C6 | N7 | 0.1° | 0.0° |
| C10 | N11 | C6 | N3 | 178.4° | 179.3° |
| N11 | C10 | C9 | H17 | 180.0° | 180.0° |
| C8 | N7 | C6 | N11 | 0.1° | 0.6° |
| C8 | N7 | C6 | N3 | 178.4° | 179.9° |
| N7 | C8 | C9 | H17 | 180.0° | 179.5° |
| N11 | C6 | N7 | N3 | 178.5° | 179.3° |
| N11 | C6 | N3 | C2 | 6.9° | 0.7° |
| N11 | C6 | N3 | C4 | 171.1° | 123.2° |
| C6 | N11 | C10 | H4 | 180.0° | 180.0° |
| N7 | C6 | N3 | C2 | 174.4° | 180.0° |
| N7 | C6 | N3 | C4 | 7.6° | 56.2° |
| C6 | N7 | C8 | H16 | 180.0° | 180.0° |
| C6 | N3 | C2 | C4 | 178.2° | 123.9° |
| C6 | N3 | C2 | C1 | 172.8° | 176.8° |
| C6 | N3 | C4 | C5 | 131.3° | 176.8° |
| C6 | N3 | C2 | H7 | 52.6° | 63.3° |
| C6 | N3 | C2 | H8 | 67.1° | 56.8° |
| C6 | N3 | C4 | H12 | 11.1° | 56.8° |
| C6 | N3 | C4 | H13 | 108.6° | 63.3° |
| N3 | C2 | C1 | H7 | 120.1° | 120.0° |
| N3 | C2 | C1 | H8 | 120.1° | 120.0° |
| C2 | N3 | C4 | C5 | 50.5° | 59.3° |
| N3 | C2 | C1 | N12 | 59.8° | 58.4° |
| N3 | C2 | C1 | H2 | 60.2° | 61.6° |
| N3 | C2 | C1 | H3 | 179.8° | 178.3° |
| N3 | C2 | H7 | H8 | 119.6° | 120.1° |
| C2 | N3 | C4 | H12 | 170.7° | 179.3° |
| C2 | N3 | C4 | H13 | 69.6° | 60.6° |
| C4 | N3 | C2 | C1 | 5.4° | 59.3° |
| N3 | C4 | C5 | H12 | 120.1° | 120.0° |
| N3 | C4 | C5 | H13 | 120.1° | 120.0° |
| N3 | C4 | C5 | N12 | 54.6° | 58.4° |
| C4 | N3 | C2 | H7 | 125.6° | 60.7° |
| C4 | N3 | C2 | H8 | 114.7° | 179.3° |
| N3 | C4 | H12 | H13 | 119.5° | 120.1° |
| N3 | C4 | C5 | H14 | 65.6° | 178.4° |
| N3 | C4 | C5 | H15 | 174.9° | 61.5° |
| C2 | C1 | N12 | H2 | 120.0° | 120.0° |
| C2 | C1 | N12 | H3 | 120.0° | 120.0° |
| C2 | C1 | N12 | C5 | 55.6° | 59.4° |
| C2 | C1 | N12 | C13 | 154.8° | 176.8° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | H7 | H8 | 119.6° | 120.0° |
| C4 | C5 | N12 | C1 | 0.7° | 59.4° |
| C4 | C5 | N12 | H14 | 120.2° | 120.0° |
| C4 | C5 | N12 | H15 | 120.2° | 120.0° |
| C4 | C5 | N12 | C13 | 149.6° | 176.8° |
| C5 | C4 | H12 | H13 | 119.5° | 120.0° |
| C4 | C5 | H14 | H15 | 119.2° | 120.1° |
| C1 | N12 | C5 | C13 | 150.3° | 123.8° |
| C1 | N12 | C13 | C14 | 2.0° | 180.0° |
| C1 | N12 | C13 | N24 | 170.6° | 0.3° |
| N12 | C1 | H2 | H3 | 120.0° | 120.0° |
| N12 | C1 | C2 | H7 | 180.0° | 61.6° |
| N12 | C1 | C2 | H8 | 60.3° | 178.4° |
| C1 | N12 | C5 | H14 | 119.5° | 179.3° |
| C1 | N12 | C5 | H15 | 121.0° | 60.6° |
| C5 | N12 | C13 | C14 | 149.6° | 56.2° |
| C5 | N12 | C13 | N24 | 23.1° | 124.0° |
| C5 | N12 | C1 | H2 | 64.4° | 60.6° |
| C5 | N12 | C1 | H3 | 175.6° | 179.3° |
| N12 | C5 | C4 | H12 | 174.8° | 178.4° |
| N12 | C5 | C4 | H13 | 65.5° | 61.6° |
| N12 | C5 | H14 | H15 | 119.3° | 120.0° |
| N12 | C13 | C14 | N24 | 172.3° | 179.8° |
| N12 | C13 | C14 | C15 | 171.1° | 179.7° |
| N12 | C13 | N24 | N23 | 171.5° | 179.7° |
| N12 | C13 | C14 | H1 | 8.9° | 0.2° |
| C13 | N12 | C1 | H2 | 85.2° | 63.2° |
| C13 | N12 | C1 | H3 | 34.8° | 56.9° |
| C13 | N12 | C5 | H14 | 90.2° | 56.9° |
| C13 | N12 | C5 | H15 | 29.3° | 63.2° |
| C13 | C14 | C15 | H1 | 180.0° | 179.9° |
| C14 | C13 | N24 | N23 | 1.1° | 0.0° |
| C13 | C14 | C15 | C16 | 178.3° | 180.0° |
| C13 | C14 | C15 | C22 | 0.7° | 0.1° |
| N24 | C13 | C14 | C15 | 1.2° | 0.1° |
| C13 | N24 | N23 | C22 | 0.6° | 0.0° |
| N24 | C13 | C14 | H1 | 178.8° | 180.0° |
| C14 | C15 | C16 | C21 | 23.3° | 0.3° |
| C14 | C15 | C16 | C22 | 179.0° | 179.9° |
| C14 | C15 | C16 | C17 | 157.4° | 180.0° |
| C14 | C15 | C22 | N23 | 0.2° | 0.1° |
| C14 | C15 | C22 | H11 | 179.8° | 180.0° |
| C20 | C21 | C16 | H10 | 180.0° | 180.0° |
| C21 | C20 | N19 | H9 | 180.0° | 179.7° |
| C20 | C21 | C16 | C15 | 179.5° | 180.0° |
| C20 | C21 | C16 | C17 | 0.1° | 0.3° |
| C21 | C20 | N19 | C18 | 0.1° | 0.3° |
| C16 | C21 | C20 | N19 | 0.1° | 0.0° |
| C21 | C16 | C15 | C17 | 179.3° | 179.7° |
| C21 | C16 | C15 | C22 | 157.8° | 179.8° |
| C21 | C16 | C17 | C18 | 0.1° | 0.3° |
| C21 | C16 | C17 | H5 | 179.9° | 179.8° |
| C16 | C21 | C20 | H9 | 179.9° | 179.7° |
| C20 | N19 | C18 | C17 | 0.1° | 0.3° |
| C20 | N19 | C18 | H6 | 179.9° | 179.8° |
| N19 | C20 | C21 | H10 | 179.9° | 180.0° |
| N24 | N23 | C22 | C15 | 0.1° | 0.1° |
| N24 | N23 | C22 | H11 | 179.9° | 179.9° |
| C16 | C15 | C22 | N23 | 178.8° | 180.0° |
| C15 | C16 | C17 | C18 | 179.5° | 180.0° |
| C16 | C15 | C14 | H1 | 1.7° | 0.1° |
| C15 | C16 | C17 | H5 | 0.5° | 0.1° |
| C15 | C16 | C21 | H10 | 0.5° | 0.0° |
| C16 | C15 | C22 | H11 | 1.2° | 0.1° |
| C22 | C15 | C16 | C17 | 21.5° | 0.1° |
| C15 | C22 | N23 | H11 | 180.0° | 179.9° |
| C22 | C15 | C14 | H1 | 179.3° | 180.0° |
| C16 | C17 | C18 | N19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C16 | C17 | C18 | H6 | 179.9° | 179.9° |
| C17 | C16 | C21 | H10 | 179.9° | 179.7° |
| N19 | C18 | C17 | H6 | 180.0° | 179.9° |
| N19 | C18 | C17 | H5 | 179.9° | 179.9° |
| C18 | N19 | C20 | H9 | 180.0° | 180.0° |
| H2 | C1 | C2 | H7 | 60.0° | 178.4° |
| H2 | C1 | C2 | H8 | 179.7° | 58.4° |
| H3 | C1 | C2 | H7 | 60.0° | 58.4° |
| H3 | C1 | C2 | H8 | 59.7° | 61.7° |
| H4 | C10 | C9 | H17 | 0.0° | 0.3° |
| H5 | C17 | C18 | H6 | 0.1° | 0.0° |
| H9 | C20 | C21 | H10 | 0.1° | 0.3° |
| H12 | C4 | C5 | H14 | 54.5° | 61.7° |
| H12 | C4 | C5 | H15 | 65.0° | 58.4° |
| H13 | C4 | C5 | H14 | 174.2° | 58.4° |
| H13 | C4 | C5 | H15 | 54.7° | 178.5° |
| H16 | C8 | C9 | H17 | 0.0° | 0.3° |
