A1BRL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C1 | N | doub | 1.30Å | 1.31Å | Aromatic |
| N | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| O | C9 | doub | 1.21Å | 1.23Å | |
| C9 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N3 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | O1 | doub | 1.21Å | 1.23Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| N2 | C15 | sing | 1.47Å | 1.46Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 124.7° | 125.0° |
| C | C1 | N1 | 123.0° | 124.9° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | N | C2 | 105.6° | 109.7° |
| N | C1 | N1 | 112.2° | 110.1° |
| N | C2 | C3 | 130.4° | 133.6° |
| N | C2 | C7 | 109.9° | 106.9° |
| C2 | C3 | C4 | 118.6° | 119.8° |
| C3 | C2 | C7 | 119.7° | 119.5° |
| C2 | C3 | H4 | 120.7° | 120.1° |
| C3 | C4 | C5 | 121.0° | 120.5° |
| C3 | C4 | H5 | 119.5° | 119.8° |
| C4 | C3 | H4 | 120.7° | 120.1° |
| C4 | C5 | C6 | 120.9° | 120.5° |
| C5 | C4 | H5 | 119.5° | 119.7° |
| C4 | C5 | H6 | 119.5° | 119.8° |
| C5 | C6 | C7 | 117.6° | 119.8° |
| C6 | C5 | H6 | 119.5° | 119.8° |
| C5 | C6 | H7 | 121.2° | 120.1° |
| C6 | C7 | C2 | 122.2° | 119.9° |
| C6 | C7 | N1 | 132.5° | 134.1° |
| C7 | C6 | H7 | 121.2° | 120.1° |
| C2 | C7 | N1 | 105.2° | 106.0° |
| C7 | N1 | C1 | 107.1° | 107.3° |
| C7 | N1 | C8 | 124.9° | 126.4° |
| C1 | N1 | C8 | 128.0° | 126.3° |
| N1 | C8 | C9 | 111.0° | 109.4° |
| N1 | C8 | H8 | 109.1° | 109.5° |
| N1 | C8 | H9 | 109.1° | 109.4° |
| C8 | C9 | O | 120.9° | 120.0° |
| C8 | C9 | N2 | 116.8° | 120.0° |
| C9 | C8 | H8 | 109.1° | 109.5° |
| C9 | C8 | H9 | 109.1° | 109.5° |
| O | C9 | N2 | 122.3° | 120.0° |
| C9 | N2 | C10 | 124.8° | 120.6° |
| C9 | N2 | C15 | 120.4° | 120.6° |
| N2 | C10 | C11 | 111.3° | 108.8° |
| C10 | N2 | C15 | 114.9° | 118.7° |
| N2 | C10 | H10 | 109.0° | 109.6° |
| N2 | C10 | H11 | 109.0° | 109.7° |
| C10 | C11 | C12 | 111.1° | 109.3° |
| C11 | C10 | H10 | 109.0° | 109.6° |
| C11 | C10 | H11 | 109.0° | 109.6° |
| C10 | C11 | H12 | 109.1° | 109.5° |
| C10 | C11 | H13 | 109.1° | 109.5° |
| C11 | C12 | C13 | 111.4° | 109.5° |
| C11 | C12 | H14 | 109.0° | 109.4° |
| C11 | C12 | H15 | 109.0° | 109.5° |
| C12 | C11 | H12 | 109.0° | 109.5° |
| C12 | C11 | H13 | 109.1° | 109.5° |
| C12 | C13 | C14 | 111.9° | 109.5° |
| C12 | C13 | C15 | 106.1° | 109.3° |
| C12 | C13 | H | 108.8° | 109.5° |
| C13 | C12 | H14 | 109.0° | 109.4° |
| C13 | C12 | H15 | 109.0° | 109.5° |
| C13 | C14 | N3 | 116.0° | 120.0° |
| C13 | C14 | O1 | 121.1° | 120.1° |
| C14 | C13 | C15 | 112.1° | 109.5° |
| C14 | C13 | H | 109.0° | 109.5° |
| N3 | C14 | O1 | 122.9° | 120.0° |
| C14 | N3 | H17 | 120.0° | 120.0° |
| C14 | N3 | H16 | 120.0° | 120.0° |
| C13 | C15 | N2 | 109.7° | 108.8° |
| C15 | C13 | H | 108.8° | 109.5° |
| C13 | C15 | H18 | 109.4° | 109.5° |
| C13 | C15 | H19 | 109.4° | 109.5° |
| N2 | C15 | H18 | 109.4° | 109.6° |
| N2 | C15 | H19 | 109.4° | 109.7° |
| H17 | N3 | H16 | 120.0° | 120.0° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.6° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.6° |
| H2 | C | H3 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | N1 | 179.2° | 179.9° |
| C | C1 | N | C2 | 178.8° | 180.0° |
| C | C1 | N1 | C7 | 179.2° | 179.9° |
| C | C1 | N1 | C8 | 0.8° | 0.1° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | N | C2 | C3 | 178.2° | 179.9° |
| C1 | N | C2 | C7 | 0.6° | 0.0° |
| N | C1 | N1 | C7 | 0.1° | 0.2° |
| N | C1 | N1 | C8 | 180.0° | 180.0° |
| N | C1 | C | H2 | 0.0° | 90.0° |
| N | C1 | C | H3 | 120.0° | 150.0° |
| N | C1 | C | H1 | 120.0° | 30.0° |
| N | C2 | C3 | C7 | 177.4° | 179.9° |
| N | C2 | C3 | C4 | 175.2° | 179.8° |
| N | C2 | C7 | C6 | 176.6° | 179.9° |
| N | C2 | C7 | N1 | 0.6° | 0.1° |
| C2 | N | C1 | N1 | 0.4° | 0.2° |
| N | C2 | C3 | H4 | 4.8° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C3 | C2 | C7 | C6 | 1.3° | 0.0° |
| C3 | C2 | C7 | N1 | 178.4° | 180.0° |
| C2 | C3 | C4 | H5 | 178.6° | 179.9° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C3 | C2 | C7 | 2.2° | 0.0° |
| C3 | C4 | C5 | H6 | 179.5° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.5° | 0.1° |
| C4 | C5 | C6 | H7 | 178.5° | 180.0° |
| C5 | C4 | C3 | H4 | 178.7° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.6° | 0.0° |
| C5 | C6 | C7 | N1 | 175.7° | 180.0° |
| C6 | C5 | C4 | H5 | 179.5° | 180.0° |
| C6 | C7 | C2 | N1 | 177.1° | 180.0° |
| C6 | C7 | N1 | C1 | 176.4° | 179.8° |
| C6 | C7 | N1 | C8 | 3.6° | 0.0° |
| C7 | C6 | C5 | H6 | 178.5° | 179.9° |
| C2 | C7 | N1 | C1 | 0.3° | 0.2° |
| C2 | C7 | N1 | C8 | 179.7° | 180.0° |
| C2 | C7 | C6 | H7 | 179.4° | 180.0° |
| C7 | C2 | C3 | H4 | 177.8° | 180.0° |
| C7 | N1 | C1 | C8 | 180.0° | 179.8° |
| C7 | N1 | C8 | C9 | 91.4° | 90.0° |
| N1 | C7 | C6 | H7 | 4.3° | 0.1° |
| C7 | N1 | C8 | H8 | 28.8° | 150.0° |
| C7 | N1 | C8 | H9 | 148.4° | 30.0° |
| C1 | N1 | C8 | C9 | 88.7° | 89.7° |
| C1 | N1 | C8 | H8 | 151.1° | 30.3° |
| C1 | N1 | C8 | H9 | 31.6° | 150.3° |
| N1 | C1 | C | H2 | 179.1° | 89.8° |
| N1 | C1 | C | H3 | 60.9° | 30.2° |
| N1 | C1 | C | H1 | 59.1° | 150.1° |
| N1 | C8 | C9 | H8 | 120.2° | 120.0° |
| N1 | C8 | C9 | H9 | 120.3° | 119.9° |
| N1 | C8 | C9 | O | 5.3° | 0.1° |
| N1 | C8 | C9 | N2 | 174.7° | 180.0° |
| N1 | C8 | H8 | H9 | 119.3° | 120.0° |
| C8 | C9 | O | N2 | 179.9° | 179.9° |
| C8 | C9 | N2 | C10 | 14.6° | 0.1° |
| C8 | C9 | N2 | C15 | 166.3° | 180.0° |
| C9 | C8 | H8 | H9 | 119.3° | 120.0° |
| O | C9 | N2 | C10 | 165.5° | 180.0° |
| O | C9 | N2 | C15 | 13.7° | 0.0° |
| O | C9 | C8 | H8 | 115.0° | 119.9° |
| O | C9 | C8 | H9 | 125.5° | 120.0° |
| C9 | N2 | C10 | C15 | 179.2° | 179.9° |
| C9 | N2 | C10 | C11 | 128.3° | 126.3° |
| C9 | N2 | C15 | C13 | 120.6° | 126.4° |
| N2 | C9 | C8 | H8 | 65.1° | 60.0° |
| N2 | C9 | C8 | H9 | 54.4° | 60.1° |
| C9 | N2 | C10 | H10 | 111.4° | 6.6° |
| C9 | N2 | C10 | H11 | 8.0° | 113.7° |
| C9 | N2 | C15 | H18 | 119.4° | 113.9° |
| C9 | N2 | C15 | H19 | 0.5° | 6.5° |
| N2 | C10 | C11 | H10 | 120.3° | 119.8° |
| N2 | C10 | C11 | H11 | 120.3° | 120.0° |
| N2 | C10 | C11 | C12 | 48.4° | 54.6° |
| C10 | N2 | C15 | C13 | 60.2° | 53.6° |
| N2 | C10 | H10 | H11 | 119.2° | 120.4° |
| C10 | N2 | C15 | H18 | 59.8° | 66.2° |
| C10 | N2 | C15 | H19 | 179.8° | 173.4° |
| N2 | C10 | C11 | H12 | 168.6° | 174.5° |
| N2 | C10 | C11 | H13 | 71.9° | 65.3° |
| C10 | C11 | C12 | H12 | 120.2° | 119.9° |
| C10 | C11 | C12 | H13 | 120.3° | 119.9° |
| C10 | C11 | C12 | C13 | 54.9° | 61.4° |
| C11 | C10 | N2 | C15 | 52.5° | 53.6° |
| C11 | C10 | H10 | H11 | 119.2° | 120.3° |
| C10 | C11 | C12 | H14 | 65.4° | 178.6° |
| C10 | C11 | C12 | H15 | 175.2° | 58.6° |
| C10 | C11 | H12 | H13 | 119.3° | 120.2° |
| C11 | C12 | C13 | H14 | 120.3° | 120.0° |
| C11 | C12 | C13 | H15 | 120.3° | 120.0° |
| C11 | C12 | C13 | C14 | 176.9° | 178.6° |
| C11 | C12 | C13 | C15 | 60.5° | 61.4° |
| C12 | C11 | C10 | H10 | 71.9° | 174.4° |
| C12 | C11 | C10 | H11 | 168.7° | 65.4° |
| C11 | C12 | C13 | H | 56.4° | 58.6° |
| C11 | C12 | H14 | H15 | 119.1° | 120.0° |
| C12 | C11 | H12 | H13 | 119.2° | 120.1° |
| C12 | C13 | C14 | C15 | 119.1° | 119.8° |
| C12 | C13 | C14 | H | 120.4° | 120.1° |
| C12 | C13 | C14 | N3 | 113.1° | 179.9° |
| C12 | C13 | C14 | O1 | 67.3° | 0.1° |
| C12 | C13 | C15 | H | 116.9° | 119.9° |
| C12 | C13 | C15 | N2 | 61.6° | 54.6° |
| C12 | C13 | C15 | H18 | 58.4° | 65.1° |
| C12 | C13 | C15 | H19 | 178.3° | 174.6° |
| C13 | C12 | H14 | H15 | 119.2° | 120.0° |
| C13 | C12 | C11 | H12 | 175.2° | 178.7° |
| C13 | C12 | C11 | H13 | 65.4° | 58.6° |
| C13 | C14 | N3 | O1 | 179.6° | 179.9° |
| C14 | C13 | C15 | H | 120.6° | 120.1° |
| C14 | C13 | C15 | N2 | 175.9° | 174.6° |
| C13 | C14 | N3 | H17 | 179.6° | 0.0° |
| C13 | C14 | N3 | H16 | 0.5° | 180.0° |
| C14 | C13 | C15 | H18 | 64.1° | 54.8° |
| C14 | C13 | C15 | H19 | 55.9° | 65.5° |
| C14 | C13 | C12 | H14 | 62.8° | 58.7° |
| C14 | C13 | C12 | H15 | 56.6° | 61.3° |
| N3 | C14 | C13 | C15 | 127.7° | 60.0° |
| C14 | N3 | H17 | H16 | 180.0° | 180.0° |
| N3 | C14 | C13 | H | 7.2° | 60.1° |
| O1 | C14 | C13 | C15 | 51.8° | 119.9° |
| O1 | C14 | N3 | H17 | 0.0° | 180.0° |
| O1 | C14 | N3 | H16 | 180.0° | 0.0° |
| O1 | C14 | C13 | H | 172.4° | 120.0° |
| C13 | C15 | N2 | H18 | 120.0° | 119.8° |
| C13 | C15 | N2 | H19 | 120.1° | 119.8° |
| C13 | C15 | H18 | H19 | 119.9° | 120.2° |
| C15 | C13 | C12 | H14 | 59.8° | 178.6° |
| C15 | C13 | C12 | H15 | 179.2° | 58.7° |
| C15 | N2 | C10 | H10 | 67.8° | 173.4° |
| C15 | N2 | C10 | H11 | 172.7° | 66.3° |
| N2 | C15 | C13 | H | 55.3° | 65.3° |
| N2 | C15 | H18 | H19 | 119.9° | 120.5° |
| H5 | C4 | C5 | H6 | 0.5° | 0.0° |
| H5 | C4 | C3 | H4 | 1.3° | 0.0° |
| H6 | C5 | C6 | H7 | 1.5° | 0.0° |
| H10 | C10 | C11 | H12 | 48.4° | 65.7° |
| H10 | C10 | C11 | H13 | 167.9° | 54.5° |
| H11 | C10 | C11 | H12 | 71.1° | 54.5° |
| H11 | C10 | C11 | H13 | 48.4° | 174.7° |
| H | C13 | C15 | H18 | 175.3° | 174.9° |
| H | C13 | C15 | H19 | 64.8° | 54.7° |
| H | C13 | C12 | H14 | 176.7° | 61.4° |
| H | C13 | C12 | H15 | 63.8° | 178.6° |
| H14 | C12 | C11 | H12 | 54.9° | 58.7° |
| H14 | C12 | C11 | H13 | 174.4° | 61.4° |
| H15 | C12 | C11 | H12 | 64.5° | 61.3° |
| H15 | C12 | C11 | H13 | 55.0° | 178.6° |
| H2 | C | H3 | H1 | 120.0° | 120.1° |
