A1BOC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N | sing | 1.34Å | 1.38Å | Aromatic |
| N | C2 | doub | 1.30Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| O | C5 | doub | 1.21Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| N3 | C10 | sing | 1.35Å | 1.32Å | |
| C10 | O1 | doub | 1.21Å | 1.23Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| N2 | C11 | sing | 1.47Å | 1.46Å | |
| C12 | N1 | sing | 1.46Å | 1.48Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.54Å | 1.53Å | |
| C2 | C15 | sing | 1.51Å | 1.50Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | 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 | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 120.0° | 126.0° |
| C | C1 | C3 | 130.5° | 125.9° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | N | C2 | 106.4° | 109.2° |
| N | C1 | C3 | 109.5° | 108.1° |
| N | C2 | N1 | 111.1° | 108.6° |
| N | C2 | C15 | 128.7° | 127.4° |
| C2 | N1 | C3 | 107.3° | 107.4° |
| C2 | N1 | C12 | 124.5° | 124.8° |
| N1 | C2 | C15 | 120.1° | 124.0° |
| N1 | C3 | C1 | 105.7° | 106.7° |
| N1 | C3 | C4 | 121.9° | 126.6° |
| C3 | N1 | C12 | 128.0° | 127.8° |
| C1 | C3 | C4 | 132.4° | 126.7° |
| C3 | C4 | C5 | 114.5° | 109.4° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C3 | C4 | H5 | 108.2° | 109.4° |
| C4 | C5 | O | 122.0° | 120.0° |
| C4 | C5 | N2 | 115.8° | 120.0° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C5 | C4 | H5 | 108.2° | 109.5° |
| O | C5 | N2 | 122.2° | 120.0° |
| C5 | N2 | C6 | 125.3° | 120.6° |
| C5 | N2 | C11 | 120.1° | 120.6° |
| N2 | C6 | C7 | 111.2° | 108.8° |
| C6 | N2 | C11 | 114.6° | 118.7° |
| N2 | C6 | H6 | 109.0° | 109.6° |
| N2 | C6 | H7 | 109.0° | 109.7° |
| C6 | C7 | C8 | 111.7° | 109.3° |
| C7 | C6 | H6 | 109.0° | 109.6° |
| C7 | C6 | H7 | 109.0° | 109.6° |
| C6 | C7 | H8 | 108.9° | 109.4° |
| C6 | C7 | H9 | 108.9° | 109.5° |
| C7 | C8 | C9 | 112.0° | 109.5° |
| C8 | C7 | H8 | 108.9° | 109.5° |
| C8 | C7 | H9 | 108.9° | 109.5° |
| C7 | C8 | H10 | 108.8° | 109.5° |
| C7 | C8 | H11 | 108.9° | 109.5° |
| C8 | C9 | C10 | 111.9° | 109.5° |
| C8 | C9 | C11 | 107.0° | 109.3° |
| C9 | C8 | H10 | 108.8° | 109.5° |
| C9 | C8 | H11 | 108.8° | 109.5° |
| C8 | C9 | H | 109.8° | 109.5° |
| C9 | C10 | N3 | 116.2° | 120.0° |
| C9 | C10 | O1 | 121.0° | 120.0° |
| C10 | C9 | C11 | 108.4° | 109.5° |
| C10 | C9 | H | 110.0° | 109.5° |
| N3 | C10 | O1 | 122.7° | 120.0° |
| C10 | N3 | H13 | 120.0° | 120.0° |
| C10 | N3 | H12 | 120.0° | 120.0° |
| C9 | C11 | N2 | 110.2° | 108.8° |
| C11 | C9 | H | 109.8° | 109.5° |
| C9 | C11 | H14 | 109.3° | 109.5° |
| C9 | C11 | H15 | 109.3° | 109.6° |
| N2 | C11 | H14 | 109.3° | 109.6° |
| N2 | C11 | H15 | 109.3° | 109.7° |
| N1 | C12 | C13 | 110.5° | 108.8° |
| N1 | C12 | H16 | 109.2° | 109.6° |
| N1 | C12 | H17 | 109.2° | 109.6° |
| C12 | C13 | C14 | 111.1° | 109.5° |
| C12 | C13 | H18 | 109.1° | 109.5° |
| C12 | C13 | H19 | 109.1° | 109.5° |
| C13 | C12 | H16 | 109.2° | 109.6° |
| C13 | C12 | H17 | 109.2° | 109.5° |
| C13 | C14 | C15 | 112.5° | 109.1° |
| C14 | C13 | H18 | 109.0° | 109.5° |
| C14 | C13 | H19 | 109.1° | 109.5° |
| C13 | C14 | H20 | 108.7° | 109.6° |
| C13 | C14 | H21 | 108.7° | 109.6° |
| C14 | C15 | C2 | 115.0° | 108.2° |
| C14 | C15 | H22 | 108.1° | 109.7° |
| C14 | C15 | H23 | 108.1° | 109.7° |
| C15 | C14 | H20 | 108.7° | 109.5° |
| C15 | C14 | H21 | 108.7° | 109.5° |
| C2 | C15 | H22 | 108.1° | 109.6° |
| C2 | C15 | H23 | 108.1° | 109.9° |
| H13 | N3 | H12 | 120.0° | 119.9° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.6° |
| H8 | C7 | H9 | 109.4° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H22 | C15 | H23 | 109.4° | 109.7° |
| H14 | C11 | H15 | 109.5° | 109.6° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H1 | 109.4° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.7° |
| H20 | C14 | H21 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C3 | 178.3° | 179.8° |
| C | C1 | N | C2 | 178.1° | 180.0° |
| C | C1 | C3 | N1 | 178.6° | 179.8° |
| C | C1 | C3 | C4 | 0.1° | 0.3° |
| 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 | N1 | 0.9° | 0.3° |
| N | C1 | C3 | N1 | 0.5° | 0.0° |
| N | C1 | C3 | C4 | 178.2° | 180.0° |
| C1 | N | C2 | C15 | 174.6° | 179.9° |
| 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 | N1 | C15 | 175.9° | 179.6° |
| N | C2 | N1 | C3 | 1.2° | 0.3° |
| C2 | N | C1 | C3 | 0.2° | 0.2° |
| N | C2 | N1 | C12 | 174.1° | 179.9° |
| N | C2 | C15 | C14 | 172.0° | 163.5° |
| N | C2 | C15 | H22 | 67.1° | 43.9° |
| N | C2 | C15 | H23 | 51.2° | 76.7° |
| C2 | N1 | C3 | C12 | 175.1° | 179.8° |
| C2 | N1 | C3 | C1 | 1.0° | 0.2° |
| C2 | N1 | C3 | C4 | 177.9° | 179.8° |
| C2 | N1 | C12 | C13 | 29.4° | 16.9° |
| N1 | C2 | C15 | C14 | 12.8° | 16.0° |
| N1 | C2 | C15 | H22 | 108.0° | 135.6° |
| N1 | C2 | C15 | H23 | 133.7° | 103.8° |
| C2 | N1 | C12 | H16 | 149.6° | 102.9° |
| C2 | N1 | C12 | H17 | 90.7° | 136.6° |
| N1 | C3 | C1 | C4 | 178.7° | 180.0° |
| N1 | C3 | C4 | C5 | 88.5° | 90.1° |
| C3 | N1 | C12 | C13 | 156.3° | 162.9° |
| C3 | N1 | C2 | C15 | 174.7° | 179.9° |
| N1 | C3 | C4 | H4 | 32.3° | 29.9° |
| N1 | C3 | C4 | H5 | 150.8° | 149.9° |
| C3 | N1 | C12 | H16 | 36.1° | 77.4° |
| C3 | N1 | C12 | H17 | 83.6° | 43.1° |
| C1 | C3 | C4 | C5 | 93.0° | 90.0° |
| C1 | C3 | N1 | C12 | 174.1° | 179.9° |
| C1 | C3 | C4 | H4 | 146.3° | 150.0° |
| C1 | C3 | C4 | H5 | 27.7° | 30.0° |
| C3 | C1 | C | H2 | 177.9° | 90.3° |
| C3 | C1 | C | H3 | 62.1° | 29.7° |
| C3 | C1 | C | H1 | 57.9° | 149.7° |
| C3 | C4 | C5 | H4 | 120.7° | 120.0° |
| C3 | C4 | C5 | H5 | 120.7° | 119.9° |
| C3 | C4 | C5 | O | 2.6° | 0.0° |
| C3 | C4 | C5 | N2 | 179.1° | 180.0° |
| C4 | C3 | N1 | C12 | 7.1° | 0.0° |
| C3 | C4 | H4 | H5 | 117.7° | 120.0° |
| C4 | C5 | O | N2 | 178.1° | 180.0° |
| C4 | C5 | N2 | C6 | 14.7° | 0.0° |
| C4 | C5 | N2 | C11 | 165.8° | 180.0° |
| C5 | C4 | H4 | H5 | 117.8° | 120.1° |
| O | C5 | N2 | C6 | 167.0° | 180.0° |
| O | C5 | N2 | C11 | 12.5° | 0.0° |
| O | C5 | C4 | H4 | 123.4° | 119.9° |
| O | C5 | C4 | H5 | 118.1° | 120.0° |
| C5 | N2 | C6 | C11 | 179.5° | 180.0° |
| C5 | N2 | C6 | C7 | 127.4° | 126.4° |
| C5 | N2 | C11 | C9 | 120.0° | 126.4° |
| N2 | C5 | C4 | H4 | 58.4° | 60.1° |
| N2 | C5 | C4 | H5 | 60.2° | 60.0° |
| C5 | N2 | C6 | H6 | 112.4° | 6.6° |
| C5 | N2 | C6 | H7 | 7.1° | 113.8° |
| C5 | N2 | C11 | H14 | 119.9° | 113.9° |
| C5 | N2 | C11 | H15 | 0.1° | 6.5° |
| N2 | C6 | C7 | H6 | 120.2° | 119.8° |
| N2 | C6 | C7 | H7 | 120.3° | 119.9° |
| N2 | C6 | C7 | C8 | 48.0° | 54.6° |
| C6 | N2 | C11 | C9 | 60.4° | 53.6° |
| N2 | C6 | H6 | H7 | 119.2° | 120.4° |
| N2 | C6 | C7 | H8 | 168.4° | 174.6° |
| N2 | C6 | C7 | H9 | 72.3° | 65.4° |
| C6 | N2 | C11 | H14 | 59.7° | 66.2° |
| C6 | N2 | C11 | H15 | 179.5° | 173.4° |
| C6 | C7 | C8 | H8 | 120.3° | 119.9° |
| C6 | C7 | C8 | H9 | 120.4° | 120.0° |
| C6 | C7 | C8 | C9 | 52.8° | 61.4° |
| C7 | C6 | N2 | C11 | 53.1° | 53.6° |
| C7 | C6 | H6 | H7 | 119.2° | 120.4° |
| C6 | C7 | H8 | H9 | 119.0° | 120.0° |
| C6 | C7 | C8 | H10 | 67.5° | 58.6° |
| C6 | C7 | C8 | H11 | 173.2° | 178.6° |
| C7 | C8 | C9 | H10 | 120.4° | 120.0° |
| C7 | C8 | C9 | H11 | 120.4° | 120.0° |
| C7 | C8 | C9 | C10 | 176.4° | 178.7° |
| C7 | C8 | C9 | C11 | 57.8° | 61.3° |
| C8 | C7 | C6 | H6 | 72.2° | 174.4° |
| C8 | C7 | C6 | H7 | 168.3° | 65.3° |
| C8 | C7 | H8 | H9 | 119.0° | 120.1° |
| C7 | C8 | H10 | H11 | 118.9° | 120.0° |
| C7 | C8 | C9 | H | 61.2° | 58.6° |
| C8 | C9 | C10 | C11 | 117.7° | 119.9° |
| C8 | C9 | C10 | H | 122.3° | 120.1° |
| C8 | C9 | C10 | N3 | 111.5° | 180.0° |
| C8 | C9 | C10 | O1 | 71.1° | 0.0° |
| C8 | C9 | C11 | H | 119.1° | 120.0° |
| C8 | C9 | C11 | N2 | 60.4° | 54.6° |
| C9 | C8 | C7 | H8 | 173.2° | 178.7° |
| C9 | C8 | C7 | H9 | 67.5° | 58.6° |
| C9 | C8 | H10 | H11 | 118.8° | 119.9° |
| C8 | C9 | C11 | H14 | 59.7° | 65.2° |
| C8 | C9 | C11 | H15 | 179.5° | 174.6° |
| C9 | C10 | N3 | O1 | 177.4° | 180.0° |
| C10 | C9 | C11 | H | 120.1° | 120.0° |
| C10 | C9 | C11 | N2 | 178.8° | 174.6° |
| C9 | C10 | N3 | H13 | 177.4° | 180.0° |
| C9 | C10 | N3 | H12 | 2.6° | 0.0° |
| C10 | C9 | C8 | H10 | 56.0° | 61.3° |
| C10 | C9 | C8 | H11 | 63.2° | 58.6° |
| C10 | C9 | C11 | H14 | 61.1° | 54.8° |
| C10 | C9 | C11 | H15 | 58.7° | 65.4° |
| N3 | C10 | C9 | C11 | 130.8° | 60.1° |
| C10 | N3 | H13 | H12 | 180.0° | 180.0° |
| N3 | C10 | C9 | H | 10.8° | 59.9° |
| O1 | C10 | C9 | C11 | 46.6° | 119.8° |
| O1 | C10 | N3 | H13 | 0.0° | 0.0° |
| O1 | C10 | N3 | H12 | 180.0° | 180.0° |
| O1 | C10 | C9 | H | 166.7° | 120.1° |
| C9 | C11 | N2 | H14 | 120.1° | 119.7° |
| C9 | C11 | N2 | H15 | 120.1° | 119.9° |
| C11 | C9 | C8 | H10 | 62.5° | 58.7° |
| C11 | C9 | C8 | H11 | 178.2° | 178.6° |
| C9 | C11 | H14 | H15 | 119.6° | 120.3° |
| C11 | N2 | C6 | H6 | 67.1° | 173.4° |
| C11 | N2 | C6 | H7 | 173.3° | 66.3° |
| N2 | C11 | C9 | H | 58.7° | 65.4° |
| N2 | C11 | H14 | H15 | 119.7° | 120.5° |
| N1 | C12 | C13 | H16 | 120.1° | 119.8° |
| N1 | C12 | C13 | H17 | 120.2° | 119.8° |
| N1 | C12 | C13 | C14 | 51.5° | 50.4° |
| C12 | N1 | C2 | C15 | 10.0° | 0.4° |
| N1 | C12 | C13 | H18 | 68.7° | 170.4° |
| N1 | C12 | C13 | H19 | 171.7° | 69.6° |
| N1 | C12 | H16 | H17 | 119.5° | 120.4° |
| C12 | C13 | C14 | H18 | 120.2° | 120.0° |
| C12 | C13 | C14 | H19 | 120.2° | 120.0° |
| C12 | C13 | C14 | C15 | 56.7° | 69.7° |
| C12 | C13 | H18 | H19 | 119.3° | 120.0° |
| C13 | C12 | H16 | H17 | 119.5° | 120.3° |
| C12 | C13 | C14 | H20 | 177.1° | 50.2° |
| C12 | C13 | C14 | H21 | 63.7° | 170.5° |
| C13 | C14 | C15 | H20 | 120.4° | 119.9° |
| C13 | C14 | C15 | H21 | 120.5° | 119.9° |
| C13 | C14 | C15 | C2 | 36.3° | 49.0° |
| C14 | C13 | H18 | H19 | 119.2° | 120.0° |
| C13 | C14 | C15 | H22 | 84.5° | 168.5° |
| C13 | C14 | C15 | H23 | 157.1° | 70.9° |
| C14 | C13 | C12 | H16 | 171.6° | 69.4° |
| C14 | C13 | C12 | H17 | 68.7° | 170.2° |
| C13 | C14 | H20 | H21 | 118.6° | 120.3° |
| C14 | C15 | C2 | H22 | 120.8° | 119.6° |
| C14 | C15 | C2 | H23 | 120.8° | 119.8° |
| C15 | C14 | C13 | H18 | 63.5° | 170.3° |
| C15 | C14 | C13 | H19 | 176.9° | 50.3° |
| C14 | C15 | H22 | H23 | 117.5° | 120.6° |
| C15 | C14 | H20 | H21 | 118.6° | 120.1° |
| C2 | C15 | H22 | H23 | 117.5° | 120.7° |
| C2 | C15 | C14 | H20 | 156.8° | 70.9° |
| C2 | C15 | C14 | H21 | 84.1° | 168.9° |
| H6 | C6 | C7 | H8 | 48.1° | 65.6° |
| H6 | C6 | C7 | H9 | 167.4° | 54.4° |
| H7 | C6 | C7 | H8 | 71.4° | 54.7° |
| H7 | C6 | C7 | H9 | 47.9° | 174.7° |
| H8 | C7 | C8 | H10 | 52.8° | 61.3° |
| H8 | C7 | C8 | H11 | 66.5° | 58.7° |
| H9 | C7 | C8 | H10 | 172.1° | 178.6° |
| H9 | C7 | C8 | H11 | 52.8° | 61.4° |
| H10 | C8 | C9 | H | 178.4° | 178.7° |
| H11 | C8 | C9 | H | 59.2° | 61.4° |
| H18 | C13 | C12 | H16 | 51.4° | 50.6° |
| H18 | C13 | C12 | H17 | 171.1° | 69.8° |
| H18 | C13 | C14 | H20 | 56.9° | 69.8° |
| H18 | C13 | C14 | H21 | 176.0° | 50.5° |
| H19 | C13 | C12 | H16 | 68.1° | 170.6° |
| H19 | C13 | C12 | H17 | 51.6° | 50.2° |
| H19 | C13 | C14 | H20 | 62.6° | 170.2° |
| H19 | C13 | C14 | H21 | 56.5° | 69.6° |
| H22 | C15 | C14 | H20 | 35.9° | 48.6° |
| H22 | C15 | C14 | H21 | 155.0° | 71.6° |
| H23 | C15 | C14 | H20 | 82.4° | 169.2° |
| H23 | C15 | C14 | H21 | 36.7° | 49.0° |
| H | C9 | C11 | H14 | 178.8° | 174.9° |
| H | C9 | C11 | H15 | 61.4° | 54.6° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
