HMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.85Å | |
| O1 | C5 | doub | 1.22Å | 1.24Å | |
| O2 | C10 | doub | 1.21Å | 1.24Å | |
| N1 | C1 | sing | 1.34Å | 1.33Å | |
| N1 | C4 | doub | 1.30Å | 1.35Å | |
| N2 | C5 | sing | 1.34Å | 1.38Å | |
| N2 | C6 | sing | 1.41Å | 1.47Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| N3 | C10 | sing | 1.35Å | 1.35Å | |
| N3 | C11 | doub | 1.32Å | 1.34Å | |
| N4 | C9 | doub | 1.30Å | 1.40Å | |
| N4 | C11 | sing | 1.37Å | 1.35Å | |
| N5 | C11 | sing | 1.36Å | 1.32Å | |
| N5 | HN51 | sing | 0.97Å | 1.02Å | |
| N5 | HN52 | sing | 0.97Å | 1.02Å | |
| C1 | C2 | doub | 1.34Å | 1.36Å | |
| C2 | C3 | sing | 1.51Å | 1.42Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.50Å | 1.43Å | |
| C3 | C8 | sing | 1.54Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.51Å | 1.40Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.50Å | 1.52Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | N1 | 120.0° | 123.8° |
| BR1 | C1 | C2 | 128.8° | 123.8° |
| O1 | C5 | N2 | 121.7° | 120.7° |
| O1 | C5 | C4 | 117.6° | 120.7° |
| O2 | C10 | N3 | 124.8° | 127.3° |
| O2 | C10 | C9 | 125.9° | 127.2° |
| C1 | N1 | C4 | 109.0° | 113.0° |
| N1 | C1 | C2 | 111.2° | 112.5° |
| N1 | C4 | C3 | 108.0° | 106.5° |
| N1 | C4 | C5 | 117.6° | 128.7° |
| C5 | N2 | C6 | 128.4° | 123.8° |
| C5 | N2 | HN2 | 112.1° | 118.1° |
| N2 | C5 | C4 | 120.7° | 118.5° |
| C6 | N2 | HN2 | 119.6° | 118.1° |
| N2 | C6 | C7 | 113.4° | 124.8° |
| N2 | C6 | H61 | 110.8° | 106.3° |
| N2 | C6 | H62 | 110.8° | 106.3° |
| C10 | N3 | C11 | 106.5° | 108.4° |
| N3 | C10 | C9 | 109.3° | 105.5° |
| N3 | C11 | N4 | 113.6° | 111.1° |
| N3 | C11 | N5 | 124.9° | 124.5° |
| C9 | N4 | C11 | 109.2° | 109.3° |
| N4 | C9 | C8 | 127.7° | 127.1° |
| N4 | C9 | C10 | 101.4° | 105.8° |
| N4 | C11 | N5 | 121.5° | 124.5° |
| C11 | N5 | HN51 | 125.0° | 120.0° |
| C11 | N5 | HN52 | 106.8° | 119.9° |
| HN51 | N5 | HN52 | 106.7° | 120.1° |
| C1 | C2 | C3 | 106.3° | 104.5° |
| C1 | C2 | H2 | 125.3° | 127.8° |
| C3 | C2 | H2 | 128.4° | 127.7° |
| C2 | C3 | C4 | 105.5° | 103.2° |
| C2 | C3 | C8 | 128.4° | 110.8° |
| C2 | C3 | H3 | 119.5° | 110.4° |
| C4 | C3 | C8 | 125.9° | 111.1° |
| C4 | C3 | H3 | 130.7° | 110.3° |
| C3 | C4 | C5 | 134.5° | 124.8° |
| C8 | C3 | H3 | 23.2° | 110.9° |
| C3 | C8 | C7 | 119.0° | 109.7° |
| C3 | C8 | C9 | 121.4° | 109.4° |
| C3 | C8 | H8 | 76.6° | 109.4° |
| C7 | C6 | H61 | 110.7° | 106.4° |
| C7 | C6 | H62 | 110.8° | 106.3° |
| C6 | C7 | C8 | 113.0° | 112.3° |
| C6 | C7 | H71 | 110.9° | 108.8° |
| C6 | C7 | H72 | 110.9° | 109.0° |
| H61 | C6 | H62 | 99.5° | 105.4° |
| C8 | C7 | H71 | 110.9° | 108.9° |
| C8 | C7 | H72 | 110.9° | 108.9° |
| C7 | C8 | C9 | 119.6° | 109.4° |
| C7 | C8 | H8 | 153.5° | 109.4° |
| H71 | C7 | H72 | 99.5° | 108.8° |
| C9 | C8 | H8 | 50.2° | 109.4° |
| C8 | C9 | C10 | 130.9° | 127.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | N1 | C2 | 179.7° | 179.9° |
| BR1 | C1 | N1 | C4 | 179.4° | 177.1° |
| BR1 | C1 | C2 | C3 | 179.1° | 178.8° |
| BR1 | C1 | C2 | H2 | 0.9° | 1.2° |
| O1 | C5 | C4 | N1 | 22.2° | 61.4° |
| O1 | C5 | N2 | C4 | 180.0° | 180.0° |
| O1 | C5 | N2 | C6 | 179.9° | 166.8° |
| O1 | C5 | N2 | HN2 | 0.1° | 13.1° |
| O1 | C5 | C4 | C3 | 158.6° | 119.8° |
| O2 | C10 | N3 | C9 | 179.6° | 180.0° |
| O2 | C10 | N3 | C11 | 179.7° | 179.9° |
| O2 | C10 | C9 | N4 | 178.6° | 179.7° |
| O2 | C10 | C9 | C8 | 1.8° | 0.1° |
| N1 | C1 | C2 | C3 | 0.6° | 1.1° |
| N1 | C1 | C2 | H2 | 179.4° | 178.9° |
| C1 | N1 | C4 | C3 | 0.1° | 5.6° |
| C1 | N1 | C4 | C5 | 179.5° | 173.4° |
| N1 | C4 | C5 | N2 | 157.8° | 118.6° |
| C4 | N1 | C1 | C2 | 0.3° | 3.0° |
| N1 | C4 | C3 | C2 | 0.4° | 5.8° |
| N1 | C4 | C3 | C5 | 179.2° | 179.0° |
| N1 | C4 | C3 | C8 | 174.6° | 124.5° |
| N1 | C4 | C3 | H3 | 156.3° | 112.1° |
| C5 | N2 | C6 | HN2 | 180.0° | 180.0° |
| N2 | C5 | C4 | C3 | 21.4° | 60.2° |
| C5 | N2 | C6 | C7 | 54.8° | 26.9° |
| C5 | N2 | C6 | H61 | 70.5° | 151.0° |
| C5 | N2 | C6 | H62 | 180.0° | 97.1° |
| C6 | N2 | C5 | C4 | 0.1° | 13.2° |
| N2 | C6 | C7 | H61 | 125.3° | 124.0° |
| N2 | C6 | C7 | H62 | 125.3° | 124.0° |
| N2 | C6 | H61 | H62 | 116.6° | 112.5° |
| N2 | C6 | C7 | C8 | 84.0° | 40.1° |
| N2 | C6 | C7 | H71 | 150.8° | 160.7° |
| N2 | C6 | C7 | H72 | 41.3° | 80.7° |
| HN2 | N2 | C5 | C4 | 179.9° | 166.8° |
| HN2 | N2 | C6 | C7 | 125.3° | 153.1° |
| HN2 | N2 | C6 | H61 | 109.5° | 29.0° |
| HN2 | N2 | C6 | H62 | 0.0° | 82.9° |
| N3 | C10 | C9 | N4 | 1.8° | 0.3° |
| C10 | N3 | C11 | N4 | 0.8° | 0.2° |
| C10 | N3 | C11 | N5 | 179.6° | 180.0° |
| N3 | C10 | C9 | C8 | 177.9° | 180.0° |
| N3 | C11 | N4 | C9 | 2.1° | 0.4° |
| N3 | C11 | N4 | N5 | 179.6° | 179.8° |
| N3 | C11 | N5 | HN51 | 180.0° | 0.1° |
| N3 | C11 | N5 | HN52 | 54.7° | 179.7° |
| C11 | N3 | C10 | C9 | 0.6° | 0.0° |
| C9 | N4 | C11 | N5 | 178.3° | 179.7° |
| N4 | C9 | C8 | C3 | 0.2° | 114.9° |
| N4 | C9 | C8 | C7 | 179.2° | 5.3° |
| N4 | C9 | C8 | C10 | 179.5° | 179.7° |
| N4 | C9 | C8 | H8 | 30.7° | 125.2° |
| N4 | C11 | N5 | HN51 | 0.5° | 179.7° |
| N4 | C11 | N5 | HN52 | 124.9° | 0.5° |
| C11 | N4 | C9 | C8 | 177.4° | 179.8° |
| C11 | N4 | C9 | C10 | 2.2° | 0.4° |
| C11 | N5 | HN51 | HN52 | 125.4° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 4.1° |
| C1 | C2 | C3 | C8 | 174.3° | 123.0° |
| C1 | C2 | C3 | H3 | 159.7° | 113.8° |
| C2 | C3 | C4 | C8 | 175.0° | 118.7° |
| C2 | C3 | C4 | H3 | 155.9° | 117.9° |
| C2 | C3 | C8 | H3 | 75.3° | 122.9° |
| C2 | C3 | C4 | C5 | 179.6° | 173.2° |
| C2 | C3 | C8 | C7 | 175.8° | 83.4° |
| C2 | C3 | C8 | C9 | 4.8° | 36.7° |
| C2 | C3 | C8 | H8 | 18.9° | 156.5° |
| H2 | C2 | C3 | C4 | 179.4° | 175.9° |
| H2 | C2 | C3 | C8 | 5.7° | 57.0° |
| H2 | C2 | C3 | H3 | 20.3° | 66.2° |
| C4 | C3 | C8 | H3 | 110.8° | 123.0° |
| C4 | C3 | C8 | C7 | 10.3° | 30.7° |
| C4 | C3 | C8 | C9 | 169.1° | 150.7° |
| C4 | C3 | C8 | H8 | 167.2° | 89.4° |
| C8 | C3 | C4 | C5 | 4.6° | 54.5° |
| C3 | C8 | C7 | C6 | 53.5° | 82.9° |
| C3 | C8 | C7 | C9 | 179.4° | 120.0° |
| C3 | C8 | C7 | H8 | 121.2° | 120.1° |
| C3 | C8 | C7 | H71 | 178.7° | 156.4° |
| C3 | C8 | C7 | H72 | 71.8° | 37.9° |
| C3 | C8 | C9 | H8 | 30.5° | 119.9° |
| C3 | C8 | C9 | C10 | 179.7° | 65.4° |
| H3 | C3 | C4 | C5 | 24.5° | 68.9° |
| H3 | C3 | C8 | C7 | 100.5° | 153.7° |
| H3 | C3 | C8 | C9 | 80.1° | 86.3° |
| H3 | C3 | C8 | H8 | 56.4° | 33.6° |
| C7 | C6 | H61 | H62 | 116.6° | 112.6° |
| C6 | C7 | C8 | H71 | 125.2° | 120.6° |
| C6 | C7 | C8 | H72 | 125.3° | 120.8° |
| C6 | C7 | H71 | H72 | 116.8° | 118.6° |
| C6 | C7 | C8 | C9 | 125.9° | 157.0° |
| C6 | C7 | C8 | H8 | 174.6° | 37.1° |
| H61 | C6 | C7 | C8 | 41.3° | 84.0° |
| H61 | C6 | C7 | H71 | 83.9° | 36.7° |
| H61 | C6 | C7 | H72 | 166.6° | 155.2° |
| H62 | C6 | C7 | C8 | 150.8° | 164.1° |
| H62 | C6 | C7 | H71 | 25.5° | 75.3° |
| H62 | C6 | C7 | H72 | 84.0° | 43.3° |
| C8 | C7 | H71 | H72 | 116.8° | 118.6° |
| C7 | C8 | C9 | H8 | 150.1° | 119.9° |
| C7 | C8 | C9 | C10 | 0.3° | 174.4° |
| H71 | C7 | C8 | C9 | 0.7° | 36.4° |
| H71 | C7 | C8 | H8 | 60.1° | 83.5° |
| H72 | C7 | C8 | C9 | 108.8° | 82.2° |
| H72 | C7 | C8 | H8 | 49.4° | 157.9° |
| H8 | C8 | C9 | C10 | 149.8° | 54.5° |
