HBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.31Å | Aromatic |
| N1 | C8A | sing | 1.33Å | 1.33Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.39Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | sing | 1.36Å | 1.31Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.33Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.38Å | |
| C4 | C4A | sing | 1.41Å | 1.42Å | Aromatic |
| C4A | C8A | doub | 1.40Å | 1.44Å | Aromatic |
| C4A | N5 | sing | 1.36Å | 1.44Å | |
| C8A | N8 | sing | 1.38Å | 1.46Å | |
| N8 | C7 | sing | 1.47Å | 1.50Å | |
| N8 | H8 | sing | 0.97Å | 1.02Å | |
| C7 | C6 | sing | 1.51Å | 1.56Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C6 | N5 | doub | 1.29Å | 1.29Å | |
| C6 | C9 | sing | 1.51Å | 1.55Å | |
| C9 | O9 | sing | 1.43Å | 1.44Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C10 | O10 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| O10 | HO1 | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 117.6° | 120.9° |
| N1 | C2 | N2 | 115.5° | 119.1° |
| N1 | C2 | N3 | 127.7° | 121.8° |
| N1 | C8A | C4A | 120.7° | 120.1° |
| N1 | C8A | N8 | 119.8° | 121.7° |
| C2 | N2 | HN21 | 115.5° | 120.0° |
| C2 | N2 | HN22 | 110.0° | 120.1° |
| N2 | C2 | N3 | 116.7° | 119.1° |
| HN21 | N2 | HN22 | 110.0° | 119.9° |
| C2 | N3 | C4 | 117.4° | 120.5° |
| C2 | N3 | H3 | 120.7° | 119.7° |
| C4 | N3 | H3 | 121.9° | 119.8° |
| N3 | C4 | O4 | 118.5° | 120.9° |
| N3 | C4 | C4A | 121.2° | 118.3° |
| O4 | C4 | C4A | 120.3° | 120.8° |
| C4 | C4A | C8A | 115.4° | 118.4° |
| C4 | C4A | N5 | 122.9° | 121.4° |
| C8A | C4A | N5 | 121.7° | 120.1° |
| C4A | C8A | N8 | 119.5° | 118.2° |
| C4A | N5 | C6 | 123.1° | 121.8° |
| C8A | N8 | C7 | 116.5° | 117.2° |
| C8A | N8 | H8 | 109.6° | 121.4° |
| C7 | N8 | H8 | 109.7° | 121.4° |
| N8 | C7 | C6 | 117.1° | 109.0° |
| N8 | C7 | H71 | 109.4° | 109.5° |
| N8 | C7 | H72 | 109.5° | 109.6° |
| C6 | C7 | H71 | 109.4° | 109.9° |
| C6 | C7 | H72 | 109.4° | 109.3° |
| C7 | C6 | N5 | 119.7° | 121.4° |
| C7 | C6 | C9 | 121.1° | 119.3° |
| H71 | C7 | H72 | 100.8° | 109.5° |
| N5 | C6 | C9 | 119.1° | 119.3° |
| C6 | C9 | O9 | 110.2° | 109.5° |
| C6 | C9 | C10 | 114.3° | 109.4° |
| C6 | C9 | H9 | 105.2° | 109.5° |
| O9 | C9 | C10 | 108.4° | 109.5° |
| O9 | C9 | H9 | 111.5° | 109.4° |
| C9 | O9 | HO9 | 110.2° | 106.8° |
| C10 | C9 | H9 | 107.1° | 109.5° |
| C9 | C10 | O10 | 109.9° | 109.5° |
| C9 | C10 | C11 | 112.3° | 109.5° |
| C9 | C10 | H10 | 108.0° | 109.5° |
| O10 | C10 | C11 | 111.6° | 109.4° |
| O10 | C10 | H10 | 108.7° | 109.4° |
| C10 | O10 | HO1 | 109.9° | 106.8° |
| C11 | C10 | H10 | 106.2° | 109.5° |
| C10 | C11 | H111 | 112.3° | 109.5° |
| C10 | C11 | H112 | 111.2° | 109.5° |
| C10 | C11 | H113 | 111.1° | 109.4° |
| H111 | C11 | H112 | 111.2° | 109.5° |
| H111 | C11 | H113 | 111.1° | 109.5° |
| H112 | C11 | H113 | 99.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N2 | N3 | 177.8° | 179.9° |
| N1 | C2 | N2 | HN21 | 180.0° | 0.0° |
| N1 | C2 | N2 | HN22 | 54.7° | 179.9° |
| N1 | C2 | N3 | C4 | 1.2° | 0.4° |
| N1 | C2 | N3 | H3 | 178.8° | 179.8° |
| C2 | N1 | C8A | C4A | 0.5° | 0.4° |
| C2 | N1 | C8A | N8 | 179.9° | 179.4° |
| C8A | N1 | C2 | N2 | 177.7° | 180.0° |
| C8A | N1 | C2 | N3 | 0.2° | 0.1° |
| N1 | C8A | C4A | C4 | 0.2° | 0.6° |
| N1 | C8A | C4A | N8 | 179.4° | 179.8° |
| N1 | C8A | C4A | N5 | 178.5° | 179.2° |
| N1 | C8A | N8 | C7 | 168.4° | 151.2° |
| N1 | C8A | N8 | H8 | 43.1° | 28.6° |
| C2 | N2 | HN21 | HN22 | 125.3° | 180.0° |
| N2 | C2 | N3 | C4 | 178.7° | 179.7° |
| N2 | C2 | N3 | H3 | 1.4° | 0.1° |
| HN21 | N2 | C2 | N3 | 2.2° | 179.9° |
| HN22 | N2 | C2 | N3 | 123.0° | 0.0° |
| C2 | N3 | C4 | H3 | 180.0° | 179.8° |
| C2 | N3 | C4 | O4 | 178.8° | 179.9° |
| C2 | N3 | C4 | C4A | 1.5° | 0.2° |
| N3 | C4 | O4 | C4A | 179.7° | 179.9° |
| N3 | C4 | C4A | C8A | 0.8° | 0.3° |
| N3 | C4 | C4A | N5 | 179.5° | 179.5° |
| H3 | N3 | C4 | O4 | 1.2° | 0.1° |
| H3 | N3 | C4 | C4A | 178.6° | 180.0° |
| O4 | C4 | C4A | C8A | 179.5° | 179.6° |
| O4 | C4 | C4A | N5 | 0.8° | 0.6° |
| C4 | C4A | C8A | N5 | 178.7° | 179.8° |
| C4 | C4A | C8A | N8 | 179.6° | 179.2° |
| C4 | C4A | N5 | C6 | 176.8° | 166.8° |
| C4A | C8A | N8 | C7 | 11.0° | 29.0° |
| C4A | C8A | N8 | H8 | 136.3° | 151.2° |
| C8A | C4A | N5 | C6 | 1.8° | 13.0° |
| N5 | C4A | C8A | N8 | 1.0° | 1.0° |
| C4A | N5 | C6 | C7 | 5.8° | 2.1° |
| C4A | N5 | C6 | C9 | 178.6° | 178.3° |
| C8A | N8 | C7 | H8 | 125.2° | 179.8° |
| C8A | N8 | C7 | C6 | 17.9° | 40.0° |
| C8A | N8 | C7 | H71 | 143.1° | 80.2° |
| C8A | N8 | C7 | H72 | 107.4° | 159.6° |
| N8 | C7 | C6 | H71 | 125.2° | 120.0° |
| N8 | C7 | C6 | H72 | 125.3° | 119.8° |
| N8 | C7 | H71 | H72 | 115.3° | 120.2° |
| N8 | C7 | C6 | N5 | 15.8° | 27.5° |
| N8 | C7 | C6 | C9 | 168.7° | 152.8° |
| H8 | N8 | C7 | C6 | 143.1° | 140.1° |
| H8 | N8 | C7 | H71 | 91.7° | 99.6° |
| H8 | N8 | C7 | H72 | 17.9° | 20.6° |
| C6 | C7 | H71 | H72 | 115.2° | 120.0° |
| C7 | C6 | N5 | C9 | 175.5° | 179.7° |
| C7 | C6 | C9 | O9 | 119.6° | 59.7° |
| C7 | C6 | C9 | C10 | 118.1° | 179.7° |
| C7 | C6 | C9 | H9 | 0.8° | 60.3° |
| H71 | C7 | C6 | N5 | 141.1° | 92.6° |
| H71 | C7 | C6 | C9 | 43.5° | 87.1° |
| H72 | C7 | C6 | N5 | 109.4° | 147.2° |
| H72 | C7 | C6 | C9 | 66.0° | 33.1° |
| N5 | C6 | C9 | O9 | 55.9° | 120.0° |
| N5 | C6 | C9 | C10 | 66.5° | 0.0° |
| N5 | C6 | C9 | H9 | 176.3° | 120.0° |
| C6 | C9 | O9 | C10 | 125.8° | 120.0° |
| C6 | C9 | O9 | H9 | 116.5° | 120.0° |
| C6 | C9 | C10 | H9 | 116.1° | 120.0° |
| C6 | C9 | O9 | HO9 | 179.9° | 60.0° |
| C6 | C9 | C10 | O10 | 62.5° | 60.0° |
| C6 | C9 | C10 | C11 | 172.7° | 179.9° |
| C6 | C9 | C10 | H10 | 56.0° | 60.0° |
| O9 | C9 | C10 | H9 | 120.5° | 120.0° |
| O9 | C9 | C10 | O10 | 174.1° | 180.0° |
| O9 | C9 | C10 | C11 | 49.3° | 60.0° |
| O9 | C9 | C10 | H10 | 67.4° | 60.0° |
| C10 | C9 | O9 | HO9 | 54.1° | 60.0° |
| C9 | C10 | O10 | C11 | 125.3° | 120.0° |
| C9 | C10 | O10 | H10 | 118.0° | 120.1° |
| C9 | C10 | C11 | H10 | 117.8° | 120.1° |
| C9 | C10 | O10 | HO1 | 179.9° | 60.0° |
| C9 | C10 | C11 | H111 | 180.0° | 180.0° |
| C9 | C10 | C11 | H112 | 54.7° | 60.0° |
| C9 | C10 | C11 | H113 | 54.8° | 60.0° |
| H9 | C9 | O9 | HO9 | 63.6° | 180.0° |
| H9 | C9 | C10 | O10 | 53.6° | 60.0° |
| H9 | C9 | C10 | C11 | 71.2° | 60.0° |
| H9 | C9 | C10 | H10 | 172.1° | 180.0° |
| O10 | C10 | C11 | H10 | 118.3° | 119.9° |
| O10 | C10 | C11 | H111 | 56.1° | 60.0° |
| O10 | C10 | C11 | H112 | 69.2° | 60.0° |
| O10 | C10 | C11 | H113 | 178.7° | 180.0° |
| C11 | C10 | O10 | HO1 | 54.8° | 60.0° |
| C10 | C11 | H111 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H113 | 125.2° | 120.0° |
| C10 | C11 | H112 | H113 | 117.0° | 120.0° |
| H10 | C10 | O10 | HO1 | 62.0° | 179.9° |
| H10 | C10 | C11 | H111 | 62.2° | 59.9° |
| H10 | C10 | C11 | H112 | 172.5° | 179.9° |
| H10 | C10 | C11 | H113 | 63.0° | 60.1° |
| H111 | C11 | H112 | H113 | 117.0° | 120.0° |
