A1BYM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.17Å | |
| C1 | N1 | sing | 1.35Å | 1.43Å | |
| N1 | C2 | sing | 1.48Å | 1.59Å | |
| N1 | C9 | sing | 1.47Å | 1.62Å | |
| C2 | C3 | sing | 1.54Å | 1.58Å | |
| C3 | C4 | sing | 1.51Å | 1.47Å | |
| C3 | C8 | sing | 1.54Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.60Å | |
| C5 | C6 | sing | 1.53Å | 1.62Å | |
| C6 | C7 | sing | 1.53Å | 1.63Å | |
| C7 | C8 | sing | 1.53Å | 1.47Å | |
| C8 | C9 | sing | 1.55Å | 1.57Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 119.6° | 120.0° |
| O1 | C1 | H1 | 120.2° | 120.0° |
| C1 | N1 | C2 | 126.7° | 125.6° |
| C1 | N1 | C9 | 125.8° | 125.7° |
| N1 | C1 | H1 | 120.2° | 120.0° |
| C2 | N1 | C9 | 107.4° | 108.7° |
| N1 | C2 | C3 | 100.8° | 104.0° |
| N1 | C2 | H2 | 111.6° | 110.5° |
| N1 | C2 | H3 | 111.6° | 110.7° |
| N1 | C9 | C8 | 101.8° | 106.9° |
| N1 | C9 | H14 | 111.3° | 110.0° |
| N1 | C9 | H15 | 111.4° | 110.0° |
| C2 | C3 | C4 | 111.9° | 113.0° |
| C2 | C3 | C8 | 105.7° | 102.5° |
| C3 | C2 | H2 | 111.6° | 110.5° |
| C3 | C2 | H3 | 111.6° | 110.5° |
| C2 | C3 | H4 | 107.4° | 109.2° |
| C4 | C3 | C8 | 113.9° | 114.0° |
| C3 | C4 | C5 | 114.5° | 111.7° |
| C4 | C3 | H4 | 108.8° | 109.3° |
| C3 | C4 | H6 | 108.2° | 109.0° |
| C3 | C4 | H5 | 108.2° | 109.1° |
| C3 | C8 | C7 | 115.6° | 111.0° |
| C3 | C8 | C9 | 105.7° | 101.7° |
| C8 | C3 | H4 | 109.0° | 108.7° |
| C3 | C8 | H13 | 110.8° | 112.3° |
| C4 | C5 | C6 | 109.3° | 108.1° |
| C5 | C4 | H6 | 108.2° | 109.0° |
| C5 | C4 | H5 | 108.2° | 109.0° |
| C4 | C5 | H7 | 109.5° | 109.8° |
| C4 | C5 | H8 | 109.5° | 109.8° |
| C5 | C6 | C7 | 106.5° | 108.4° |
| C6 | C5 | H7 | 109.5° | 109.7° |
| C6 | C5 | H8 | 109.5° | 109.7° |
| C5 | C6 | H9 | 110.2° | 109.6° |
| C5 | C6 | H10 | 110.2° | 109.7° |
| C6 | C7 | C8 | 112.2° | 111.1° |
| C7 | C6 | H9 | 110.2° | 109.6° |
| C7 | C6 | H10 | 110.2° | 109.7° |
| C6 | C7 | H12 | 108.8° | 109.1° |
| C6 | C7 | H11 | 108.8° | 109.2° |
| C7 | C8 | C9 | 104.5° | 106.4° |
| C8 | C7 | H12 | 108.8° | 109.2° |
| C8 | C7 | H11 | 108.8° | 109.2° |
| C7 | C8 | H13 | 110.5° | 112.1° |
| C9 | C8 | H13 | 109.3° | 112.9° |
| C8 | C9 | H14 | 111.4° | 110.0° |
| C8 | C9 | H15 | 111.3° | 109.9° |
| H2 | C2 | H3 | 109.5° | 110.5° |
| H6 | C4 | H5 | 109.4° | 108.9° |
| H7 | C5 | H8 | 109.5° | 109.7° |
| H9 | C6 | H10 | 109.4° | 109.8° |
| H12 | C7 | H11 | 109.5° | 109.1° |
| H14 | C9 | H15 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | H1 | 180.0° | 179.7° |
| O1 | C1 | N1 | C2 | 3.2° | 0.3° |
| O1 | C1 | N1 | C9 | 179.2° | 179.7° |
| C1 | N1 | C2 | C9 | 176.6° | 179.9° |
| C1 | N1 | C2 | C3 | 159.0° | 156.7° |
| C1 | N1 | C9 | C8 | 176.6° | 179.0° |
| C1 | N1 | C2 | H2 | 40.4° | 84.7° |
| C1 | N1 | C2 | H3 | 82.4° | 38.0° |
| C1 | N1 | C9 | H14 | 57.8° | 61.6° |
| C1 | N1 | C9 | H15 | 64.7° | 59.6° |
| N1 | C2 | C3 | H2 | 118.5° | 118.6° |
| N1 | C2 | C3 | H3 | 118.6° | 118.8° |
| N1 | C2 | C3 | C4 | 162.9° | 161.5° |
| N1 | C2 | C3 | C8 | 38.4° | 38.4° |
| C2 | N1 | C9 | C8 | 6.7° | 0.9° |
| C2 | N1 | C1 | H1 | 176.8° | 180.0° |
| N1 | C2 | H2 | H3 | 124.0° | 122.8° |
| N1 | C2 | C3 | H4 | 77.8° | 76.7° |
| C2 | N1 | C9 | H14 | 125.5° | 118.4° |
| C2 | N1 | C9 | H15 | 112.0° | 120.3° |
| C9 | N1 | C2 | C3 | 17.6° | 23.4° |
| N1 | C9 | C8 | C3 | 31.4° | 24.6° |
| N1 | C9 | C8 | C7 | 91.1° | 91.6° |
| N1 | C9 | C8 | H14 | 118.8° | 119.4° |
| N1 | C9 | C8 | H15 | 118.8° | 119.4° |
| C9 | N1 | C1 | H1 | 0.8° | 0.0° |
| C9 | N1 | C2 | H2 | 136.2° | 95.2° |
| C9 | N1 | C2 | H3 | 101.0° | 142.1° |
| N1 | C9 | C8 | H13 | 150.6° | 145.1° |
| N1 | C9 | H14 | H15 | 123.6° | 121.3° |
| C2 | C3 | C4 | C8 | 119.8° | 116.5° |
| C2 | C3 | C4 | H4 | 118.5° | 121.8° |
| C2 | C3 | C8 | H4 | 115.2° | 115.5° |
| C2 | C3 | C4 | C5 | 68.8° | 65.2° |
| C2 | C3 | C8 | C7 | 70.1° | 74.9° |
| C2 | C3 | C8 | C9 | 45.0° | 38.0° |
| C3 | C2 | H2 | H3 | 124.1° | 122.6° |
| C2 | C3 | C4 | H6 | 170.4° | 174.3° |
| C2 | C3 | C4 | H5 | 51.9° | 55.5° |
| C2 | C3 | C8 | H13 | 163.2° | 158.8° |
| C4 | C3 | C8 | H4 | 121.6° | 122.1° |
| C3 | C4 | C5 | H6 | 120.7° | 120.5° |
| C3 | C4 | C5 | H5 | 120.8° | 120.6° |
| C3 | C4 | C5 | C6 | 52.4° | 58.9° |
| C4 | C3 | C8 | C7 | 53.2° | 47.6° |
| C4 | C3 | C8 | C9 | 168.2° | 160.4° |
| C4 | C3 | C2 | H2 | 78.5° | 42.9° |
| C4 | C3 | C2 | H3 | 44.3° | 79.7° |
| C3 | C4 | H6 | H5 | 117.7° | 118.9° |
| C3 | C4 | C5 | H7 | 172.4° | 178.6° |
| C3 | C4 | C5 | H8 | 67.6° | 60.8° |
| C4 | C3 | C8 | H13 | 73.6° | 78.7° |
| C8 | C3 | C4 | C5 | 51.0° | 51.3° |
| C3 | C8 | C7 | C6 | 56.2° | 53.0° |
| C3 | C8 | C7 | C9 | 115.7° | 109.8° |
| C3 | C8 | C7 | H13 | 126.9° | 126.4° |
| C3 | C8 | C9 | H13 | 119.3° | 120.4° |
| C8 | C3 | C2 | H2 | 157.0° | 80.2° |
| C8 | C3 | C2 | H3 | 80.1° | 157.2° |
| C8 | C3 | C4 | H6 | 69.8° | 69.2° |
| C8 | C3 | C4 | H5 | 171.7° | 171.9° |
| C3 | C8 | C7 | H12 | 176.5° | 173.4° |
| C3 | C8 | C7 | H11 | 64.3° | 67.4° |
| C3 | C8 | C9 | H14 | 150.1° | 94.8° |
| C3 | C8 | C9 | H15 | 87.4° | 144.0° |
| C4 | C5 | C6 | H7 | 120.0° | 119.7° |
| C4 | C5 | C6 | H8 | 120.0° | 119.7° |
| C4 | C5 | C6 | C7 | 51.7° | 64.1° |
| C5 | C4 | C3 | H4 | 172.7° | 173.1° |
| C5 | C4 | H6 | H5 | 117.7° | 118.9° |
| C4 | C5 | H7 | H8 | 120.1° | 120.7° |
| C4 | C5 | C6 | H9 | 67.8° | 55.5° |
| C4 | C5 | C6 | H10 | 171.3° | 176.1° |
| C5 | C6 | C7 | H9 | 119.6° | 119.6° |
| C5 | C6 | C7 | H10 | 119.5° | 119.8° |
| C5 | C6 | C7 | C8 | 54.9° | 62.3° |
| C6 | C5 | C4 | H6 | 68.4° | 61.6° |
| C6 | C5 | C4 | H5 | 173.1° | 179.5° |
| C6 | C5 | H7 | H8 | 120.1° | 120.6° |
| C5 | C6 | H9 | H10 | 121.4° | 120.6° |
| C5 | C6 | C7 | H12 | 175.3° | 177.3° |
| C5 | C6 | C7 | H11 | 65.5° | 58.1° |
| C6 | C7 | C8 | H12 | 120.4° | 120.4° |
| C6 | C7 | C8 | H11 | 120.4° | 120.4° |
| C6 | C7 | C8 | C9 | 171.8° | 162.8° |
| C7 | C6 | C5 | H7 | 171.7° | 176.2° |
| C7 | C6 | C5 | H8 | 68.3° | 55.6° |
| C7 | C6 | H9 | H10 | 121.4° | 120.6° |
| C6 | C7 | H12 | H11 | 118.8° | 119.2° |
| C6 | C7 | C8 | H13 | 70.7° | 73.4° |
| C7 | C8 | C9 | H13 | 118.3° | 123.3° |
| C7 | C8 | C3 | H4 | 174.8° | 169.6° |
| C8 | C7 | C6 | H9 | 64.7° | 57.3° |
| C8 | C7 | C6 | H10 | 174.4° | 177.9° |
| C8 | C7 | H12 | H11 | 118.8° | 119.2° |
| C7 | C8 | C9 | H14 | 27.7° | 149.0° |
| C7 | C8 | C9 | H15 | 150.2° | 27.8° |
| C9 | C8 | C3 | H4 | 70.2° | 77.5° |
| C9 | C8 | C7 | H12 | 67.8° | 76.8° |
| C9 | C8 | C7 | H11 | 51.4° | 42.4° |
| C8 | C9 | H14 | H15 | 123.5° | 121.2° |
| H2 | C2 | C3 | H4 | 40.7° | 164.7° |
| H3 | C2 | C3 | H4 | 163.6° | 42.1° |
| H4 | C3 | C4 | H6 | 51.9° | 52.5° |
| H4 | C3 | C4 | H5 | 66.6° | 66.3° |
| H4 | C3 | C8 | H13 | 48.0° | 43.3° |
| H6 | C4 | C5 | H7 | 51.6° | 58.0° |
| H6 | C4 | C5 | H8 | 171.7° | 178.7° |
| H5 | C4 | C5 | H7 | 66.9° | 60.8° |
| H5 | C4 | C5 | H8 | 53.2° | 59.9° |
| H7 | C5 | C6 | H9 | 52.1° | 64.1° |
| H7 | C5 | C6 | H10 | 68.8° | 56.5° |
| H8 | C5 | C6 | H9 | 172.2° | 175.2° |
| H8 | C5 | C6 | H10 | 51.3° | 64.2° |
| H9 | C6 | C7 | H12 | 55.7° | 63.1° |
| H9 | C6 | C7 | H11 | 174.9° | 177.8° |
| H10 | C6 | C7 | H12 | 65.2° | 57.5° |
| H10 | C6 | C7 | H11 | 54.0° | 61.6° |
| H12 | C7 | C8 | H13 | 49.7° | 47.0° |
| H11 | C7 | C8 | H13 | 168.8° | 166.2° |
| H13 | C8 | C9 | H14 | 90.6° | 25.7° |
| H13 | C8 | C9 | H15 | 31.9° | 95.6° |
