A1BOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N | doub | 1.31Å | 1.33Å | Aromatic |
| N | C2 | sing | 1.34Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N2 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O1 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| N3 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 125.5° | 125.6° |
| C | C1 | N3 | 123.1° | 125.7° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | N | C2 | 105.0° | 109.2° |
| N | C1 | N3 | 111.3° | 108.7° |
| N | C2 | C3 | 120.6° | 126.0° |
| N | C2 | C4 | 110.4° | 108.0° |
| C3 | C2 | C4 | 129.0° | 126.0° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C4 | C5 | 132.6° | 126.6° |
| C2 | C4 | N3 | 105.7° | 106.9° |
| C4 | C5 | C6 | 111.7° | 109.5° |
| C5 | C4 | N3 | 121.5° | 126.6° |
| C4 | C5 | H8 | 108.9° | 109.5° |
| C4 | C5 | H9 | 108.9° | 109.5° |
| C5 | C6 | O | 121.8° | 120.0° |
| C5 | C6 | N1 | 116.1° | 120.0° |
| C6 | C5 | H8 | 108.9° | 109.4° |
| C6 | C5 | H9 | 108.9° | 109.5° |
| O | C6 | N1 | 122.0° | 120.0° |
| C6 | N1 | C7 | 125.8° | 120.6° |
| C6 | N1 | C12 | 119.8° | 120.7° |
| N1 | C7 | C8 | 111.3° | 108.8° |
| C7 | N1 | C12 | 114.3° | 118.7° |
| N1 | C7 | H10 | 109.0° | 109.6° |
| N1 | C7 | H11 | 109.0° | 109.6° |
| C7 | C8 | C9 | 111.4° | 109.3° |
| C8 | C7 | H10 | 109.0° | 109.6° |
| C8 | C7 | H11 | 109.0° | 109.5° |
| C7 | C8 | H12 | 109.0° | 109.5° |
| C7 | C8 | H13 | 109.0° | 109.5° |
| C8 | C9 | C10 | 111.2° | 109.5° |
| C9 | C8 | H12 | 109.0° | 109.5° |
| C9 | C8 | H13 | 109.0° | 109.5° |
| C8 | C9 | H14 | 109.0° | 109.5° |
| C8 | C9 | H15 | 109.0° | 109.5° |
| C9 | C10 | C11 | 112.7° | 109.5° |
| C9 | C10 | C12 | 108.1° | 109.3° |
| C9 | C10 | H | 108.0° | 109.5° |
| C10 | C9 | H14 | 109.0° | 109.5° |
| C10 | C9 | H15 | 109.0° | 109.5° |
| C10 | C11 | N2 | 115.9° | 120.0° |
| C10 | C11 | O1 | 121.2° | 120.0° |
| C11 | C10 | C12 | 111.5° | 109.5° |
| C11 | C10 | H | 108.3° | 109.5° |
| N2 | C11 | O1 | 122.8° | 120.0° |
| C11 | N2 | H17 | 120.0° | 120.0° |
| C11 | N2 | H16 | 120.0° | 120.0° |
| C10 | C12 | N1 | 108.8° | 108.8° |
| C12 | C10 | H | 108.2° | 109.5° |
| C10 | C12 | H18 | 109.6° | 109.6° |
| C10 | C12 | H19 | 109.6° | 109.6° |
| N1 | C12 | H18 | 109.6° | 109.5° |
| N1 | C12 | H19 | 109.6° | 109.6° |
| C4 | N3 | C1 | 107.7° | 107.2° |
| C4 | N3 | H1 | 126.2° | 126.4° |
| C1 | N3 | H1 | 126.1° | 126.4° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.7° |
| H12 | C8 | H13 | 109.5° | 109.6° |
| H17 | N2 | H16 | 120.0° | 120.0° |
| H14 | C9 | H15 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.5° | 109.7° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H2 | C | H4 | 109.4° | 109.4° |
| H3 | C | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | N3 | 175.5° | 179.7° |
| C | C1 | N | C2 | 174.4° | 180.0° |
| C | C1 | N3 | C4 | 175.1° | 180.0° |
| C | C1 | N3 | H1 | 4.9° | 0.2° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.1° |
| C1 | N | C2 | C3 | 178.6° | 179.8° |
| C1 | N | C2 | C4 | 1.3° | 0.2° |
| N | C1 | N3 | C4 | 0.6° | 0.4° |
| N | C1 | N3 | H1 | 179.4° | 179.9° |
| N | C1 | C | H2 | 0.0° | 89.9° |
| N | C1 | C | H3 | 120.0° | 150.1° |
| N | C1 | C | H4 | 120.0° | 30.1° |
| N | C2 | C3 | C4 | 179.8° | 179.9° |
| N | C2 | C4 | C5 | 174.1° | 179.9° |
| N | C2 | C4 | N3 | 0.9° | 0.0° |
| C2 | N | C1 | N3 | 1.1° | 0.3° |
| N | C2 | C3 | H6 | 0.0° | 90.0° |
| N | C2 | C3 | H7 | 120.0° | 30.0° |
| N | C2 | C3 | H5 | 120.0° | 150.1° |
| C3 | C2 | C4 | C5 | 6.1° | 0.0° |
| C3 | C2 | C4 | N3 | 178.9° | 180.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | C4 | C5 | N3 | 174.4° | 180.0° |
| C2 | C4 | C5 | C6 | 95.9° | 85.0° |
| C2 | C4 | N3 | C1 | 0.2° | 0.3° |
| C2 | C4 | N3 | H1 | 179.7° | 180.0° |
| C2 | C4 | C5 | H8 | 143.8° | 155.0° |
| C2 | C4 | C5 | H9 | 24.5° | 35.0° |
| C4 | C2 | C3 | H6 | 179.8° | 90.0° |
| C4 | C2 | C3 | H7 | 59.8° | 150.0° |
| C4 | C2 | C3 | H5 | 60.2° | 30.0° |
| C4 | C5 | C6 | H8 | 120.4° | 120.0° |
| C4 | C5 | C6 | H9 | 120.3° | 120.0° |
| C4 | C5 | C6 | O | 5.7° | 0.0° |
| C4 | C5 | C6 | N1 | 176.1° | 180.0° |
| C5 | C4 | N3 | C1 | 175.5° | 179.7° |
| C5 | C4 | N3 | H1 | 4.5° | 0.1° |
| C4 | C5 | H8 | H9 | 118.9° | 120.0° |
| C5 | C6 | O | N1 | 178.1° | 180.0° |
| C5 | C6 | N1 | C7 | 12.2° | 0.1° |
| C5 | C6 | N1 | C12 | 164.5° | 179.7° |
| C6 | C5 | C4 | N3 | 89.7° | 95.0° |
| C6 | C5 | H8 | H9 | 119.0° | 120.0° |
| O | C6 | N1 | C7 | 169.6° | 180.0° |
| O | C6 | N1 | C12 | 13.7° | 0.3° |
| O | C6 | C5 | H8 | 126.0° | 120.0° |
| O | C6 | C5 | H9 | 114.7° | 120.0° |
| C6 | N1 | C7 | C12 | 176.8° | 179.8° |
| C6 | N1 | C7 | C8 | 121.8° | 126.1° |
| C6 | N1 | C12 | C10 | 115.7° | 126.1° |
| N1 | C6 | C5 | H8 | 55.8° | 60.0° |
| N1 | C6 | C5 | H9 | 63.5° | 60.0° |
| C6 | N1 | C7 | H10 | 117.9° | 114.0° |
| C6 | N1 | C7 | H11 | 1.5° | 6.4° |
| C6 | N1 | C12 | H18 | 124.4° | 6.3° |
| C6 | N1 | C12 | H19 | 4.2° | 114.0° |
| N1 | C7 | C8 | H10 | 120.3° | 119.8° |
| N1 | C7 | C8 | H11 | 120.3° | 119.7° |
| N1 | C7 | C8 | C9 | 49.1° | 54.7° |
| C7 | N1 | C12 | C10 | 61.3° | 53.7° |
| N1 | C7 | H10 | H11 | 119.1° | 120.3° |
| N1 | C7 | C8 | H12 | 169.4° | 174.6° |
| N1 | C7 | C8 | H13 | 71.2° | 65.2° |
| C7 | N1 | C12 | H18 | 58.6° | 173.5° |
| C7 | N1 | C12 | H19 | 178.8° | 66.2° |
| C7 | C8 | C9 | H12 | 120.3° | 119.9° |
| C7 | C8 | C9 | H13 | 120.3° | 119.9° |
| C7 | C8 | C9 | C10 | 52.4° | 61.4° |
| C8 | C7 | N1 | C12 | 55.0° | 53.7° |
| C8 | C7 | H10 | H11 | 119.1° | 120.3° |
| C7 | C8 | H12 | H13 | 119.1° | 120.1° |
| C7 | C8 | C9 | H14 | 67.9° | 58.6° |
| C7 | C8 | C9 | H15 | 172.6° | 178.6° |
| C8 | C9 | C10 | H14 | 120.3° | 120.0° |
| C8 | C9 | C10 | H15 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 178.4° | 178.7° |
| C8 | C9 | C10 | C12 | 58.0° | 61.4° |
| C9 | C8 | C7 | H10 | 71.2° | 65.1° |
| C9 | C8 | C7 | H11 | 169.4° | 174.4° |
| C9 | C8 | H12 | H13 | 119.1° | 120.1° |
| C8 | C9 | C10 | H | 58.8° | 58.6° |
| C8 | C9 | H14 | H15 | 119.2° | 120.0° |
| C9 | C10 | C11 | C12 | 121.7° | 119.8° |
| C9 | C10 | C11 | H | 119.4° | 120.1° |
| C9 | C10 | C11 | N2 | 112.8° | 180.0° |
| C9 | C10 | C11 | O1 | 71.1° | 0.1° |
| C9 | C10 | C12 | H | 116.7° | 120.0° |
| C9 | C10 | C12 | N1 | 60.9° | 54.7° |
| C10 | C9 | C8 | H12 | 172.7° | 178.7° |
| C10 | C9 | C8 | H13 | 67.9° | 58.6° |
| C10 | C9 | H14 | H15 | 119.2° | 120.0° |
| C9 | C10 | C12 | H18 | 58.9° | 174.4° |
| C9 | C10 | C12 | H19 | 179.2° | 65.2° |
| C10 | C11 | N2 | O1 | 176.0° | 179.9° |
| C11 | C10 | C12 | H | 118.9° | 120.1° |
| C11 | C10 | C12 | N1 | 174.7° | 174.6° |
| C10 | C11 | N2 | H17 | 176.0° | 0.0° |
| C10 | C11 | N2 | H16 | 4.0° | 179.9° |
| C11 | C10 | C9 | H14 | 61.4° | 61.3° |
| C11 | C10 | C9 | H15 | 58.1° | 58.7° |
| C11 | C10 | C12 | H18 | 65.4° | 65.6° |
| C11 | C10 | C12 | H19 | 54.8° | 54.8° |
| N2 | C11 | C10 | C12 | 125.5° | 60.1° |
| N2 | C11 | C10 | H | 6.6° | 60.0° |
| C11 | N2 | H17 | H16 | 180.0° | 180.0° |
| O1 | C11 | C10 | C12 | 50.6° | 120.0° |
| O1 | C11 | C10 | H | 169.5° | 120.0° |
| O1 | C11 | N2 | H17 | 0.0° | 179.9° |
| O1 | C11 | N2 | H16 | 180.0° | 0.0° |
| C10 | C12 | N1 | H18 | 119.9° | 119.8° |
| C10 | C12 | N1 | H19 | 119.9° | 119.9° |
| C12 | C10 | C9 | H14 | 62.3° | 58.7° |
| C12 | C10 | C9 | H15 | 178.2° | 178.6° |
| C10 | C12 | H18 | H19 | 120.3° | 120.4° |
| C12 | N1 | C7 | H10 | 65.3° | 66.2° |
| C12 | N1 | C7 | H11 | 175.3° | 173.4° |
| N1 | C12 | C10 | H | 55.7° | 65.3° |
| N1 | C12 | H18 | H19 | 120.3° | 120.3° |
| C4 | N3 | C1 | H1 | 180.0° | 179.8° |
| N3 | C4 | C5 | H8 | 30.6° | 24.9° |
| N3 | C4 | C5 | H9 | 149.9° | 145.0° |
| N3 | C1 | C | H2 | 175.0° | 90.5° |
| N3 | C1 | C | H3 | 65.0° | 29.5° |
| N3 | C1 | C | H4 | 55.0° | 149.5° |
| H10 | C7 | C8 | H12 | 49.1° | 54.8° |
| H10 | C7 | C8 | H13 | 168.5° | 174.9° |
| H11 | C7 | C8 | H12 | 70.3° | 65.7° |
| H11 | C7 | C8 | H13 | 49.1° | 54.5° |
| H12 | C8 | C9 | H14 | 52.4° | 61.3° |
| H12 | C8 | C9 | H15 | 67.1° | 58.7° |
| H13 | C8 | C9 | H14 | 171.8° | 178.6° |
| H13 | C8 | C9 | H15 | 52.3° | 61.5° |
| H | C10 | C9 | H14 | 179.1° | 178.6° |
| H | C10 | C9 | H15 | 61.4° | 61.4° |
| H | C10 | C12 | H18 | 175.6° | 54.4° |
| H | C10 | C12 | H19 | 64.1° | 174.9° |
| H6 | C3 | H7 | H5 | 120.0° | 120.0° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
