HBT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | N2 | doub | 1.22Å | 1.21Å | |
| N2 | O3 | sing | 1.22Å | 1.21Å | |
| N2 | C13 | sing | 1.48Å | 1.46Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C6 | sing | 1.39Å | 1.40Å | |
| C6 | C14 | doub | 1.37Å | 1.42Å | Aromatic |
| C6 | S1 | sing | 1.70Å | 1.70Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.42Å | |
| C14 | C16 | sing | 1.45Å | 1.42Å | Aromatic |
| C15 | N3 | sing | 1.35Å | 1.34Å | |
| C15 | O4 | doub | 1.22Å | 1.22Å | |
| S1 | C5 | sing | 1.76Å | 1.68Å | Aromatic |
| C5 | C4 | sing | 1.52Å | 1.51Å | |
| C5 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| C3 | C1 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.52Å | 1.52Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | N2 | O3 | 126.3° | 120.0° |
| O2 | N2 | C13 | 113.6° | 120.0° |
| O3 | N2 | C13 | 120.0° | 120.0° |
| N2 | C13 | C12 | 115.1° | 120.1° |
| N2 | C13 | C8 | 120.7° | 120.1° |
| C12 | C13 | C8 | 124.1° | 119.8° |
| C13 | C12 | C11 | 118.6° | 120.1° |
| C13 | C12 | H12 | 120.7° | 119.9° |
| C13 | C8 | C9 | 116.4° | 119.7° |
| C13 | C8 | C7 | 123.0° | 120.1° |
| C12 | C11 | C10 | 119.6° | 120.3° |
| C11 | C12 | H12 | 120.7° | 120.0° |
| C12 | C11 | H11 | 120.2° | 119.9° |
| C11 | C10 | C9 | 120.6° | 120.1° |
| C10 | C11 | H11 | 120.2° | 119.8° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C9 | C8 | 120.7° | 119.9° |
| C9 | C10 | H10 | 119.7° | 119.9° |
| C10 | C9 | H9 | 119.7° | 120.1° |
| C9 | C8 | C7 | 120.6° | 120.1° |
| C8 | C9 | H9 | 119.7° | 120.1° |
| C8 | C7 | O1 | 120.1° | 120.0° |
| C8 | C7 | N1 | 117.5° | 120.0° |
| O1 | C7 | N1 | 122.4° | 119.9° |
| C7 | N1 | C6 | 126.0° | 120.0° |
| C7 | N1 | HN1 | 117.0° | 120.0° |
| N1 | C6 | C14 | 124.2° | 124.6° |
| N1 | C6 | S1 | 122.5° | 124.6° |
| C6 | N1 | HN1 | 117.0° | 120.0° |
| C14 | C6 | S1 | 113.3° | 110.7° |
| C6 | C14 | C15 | 123.0° | 123.3° |
| C6 | C14 | C16 | 109.2° | 113.3° |
| C6 | S1 | C5 | 90.4° | 92.7° |
| C15 | C14 | C16 | 127.9° | 123.3° |
| C14 | C15 | N3 | 120.3° | 120.0° |
| C14 | C15 | O4 | 121.4° | 120.0° |
| C14 | C16 | C5 | 112.4° | 112.4° |
| C14 | C16 | C17 | 126.2° | 124.1° |
| N3 | C15 | O4 | 118.3° | 120.0° |
| C15 | N3 | HN3 | 109.4° | 120.0° |
| C15 | N3 | HN3A | 125.3° | 120.0° |
| S1 | C5 | C4 | 118.6° | 124.9° |
| S1 | C5 | C16 | 114.7° | 110.8° |
| C4 | C5 | C16 | 126.6° | 124.2° |
| C5 | C4 | C3 | 112.4° | 108.8° |
| C5 | C4 | H4 | 108.5° | 109.5° |
| C5 | C4 | H4A | 107.8° | 109.6° |
| C5 | C16 | C17 | 121.4° | 123.5° |
| C4 | C3 | C1 | 108.7° | 109.6° |
| C4 | C3 | C2 | 111.8° | 109.0° |
| C3 | C4 | H4 | 108.5° | 109.6° |
| C3 | C4 | H4A | 107.8° | 109.6° |
| C4 | C3 | H3 | 109.0° | 109.6° |
| C1 | C3 | C2 | 111.1° | 109.6° |
| C1 | C3 | H3 | 109.8° | 109.6° |
| C3 | C1 | H1 | 109.5° | 109.5° |
| C3 | C1 | H1A | 109.4° | 109.4° |
| C3 | C1 | H1B | 109.5° | 109.4° |
| C3 | C2 | C17 | 116.0° | 109.2° |
| C2 | C3 | H3 | 106.5° | 109.6° |
| C3 | C2 | H2 | 107.3° | 109.5° |
| C3 | C2 | H2A | 105.8° | 109.5° |
| C2 | C17 | C16 | 113.1° | 108.8° |
| C17 | C2 | H2 | 107.3° | 109.6° |
| C17 | C2 | H2A | 105.8° | 109.5° |
| C2 | C17 | H17 | 108.3° | 109.6° |
| C2 | C17 | H17A | 107.5° | 109.6° |
| C16 | C17 | H17 | 108.3° | 109.4° |
| C16 | C17 | H17A | 107.5° | 109.7° |
| HN3 | N3 | HN3A | 125.3° | 120.0° |
| H4 | C4 | H4A | 111.8° | 109.7° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2 | C2 | H2A | 114.8° | 109.5° |
| H17 | C17 | H17A | 112.3° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | N2 | O3 | C13 | 174.5° | 179.6° |
| O2 | N2 | C13 | C12 | 19.2° | 129.2° |
| O2 | N2 | C13 | C8 | 164.2° | 51.1° |
| O3 | N2 | C13 | C12 | 155.9° | 51.2° |
| O3 | N2 | C13 | C8 | 20.6° | 128.5° |
| N2 | C13 | C12 | C8 | 176.4° | 179.7° |
| N2 | C13 | C12 | C11 | 177.5° | 180.0° |
| N2 | C13 | C8 | C9 | 178.0° | 179.7° |
| N2 | C13 | C8 | C7 | 4.6° | 0.0° |
| N2 | C13 | C12 | H12 | 2.5° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C12 | C13 | C8 | C9 | 1.7° | 0.5° |
| C12 | C13 | C8 | C7 | 179.1° | 179.8° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C8 | C13 | C12 | C11 | 1.1° | 0.2° |
| C13 | C8 | C9 | C10 | 1.2° | 0.6° |
| C13 | C8 | C9 | C7 | 177.5° | 179.7° |
| C13 | C8 | C7 | O1 | 45.0° | 7.0° |
| C13 | C8 | C7 | N1 | 136.6° | 173.1° |
| C8 | C13 | C12 | H12 | 178.9° | 179.7° |
| C13 | C8 | C9 | H9 | 178.8° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.6° | 0.1° |
| C12 | C11 | C10 | H10 | 179.4° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.3° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 178.7° | 179.7° |
| C9 | C10 | C11 | H11 | 179.4° | 180.0° |
| C9 | C8 | C7 | O1 | 132.3° | 173.3° |
| C9 | C8 | C7 | N1 | 46.1° | 6.6° |
| C8 | C9 | C10 | H10 | 179.9° | 179.7° |
| C8 | C7 | O1 | N1 | 178.3° | 179.9° |
| C8 | C7 | N1 | C6 | 176.3° | 180.0° |
| C7 | C8 | C9 | H9 | 1.3° | 0.0° |
| C8 | C7 | N1 | HN1 | 3.7° | 0.1° |
| O1 | C7 | N1 | C6 | 2.0° | 0.0° |
| O1 | C7 | N1 | HN1 | 178.0° | 180.0° |
| C7 | N1 | C6 | HN1 | 180.0° | 179.9° |
| C7 | N1 | C6 | C14 | 167.8° | 179.9° |
| C7 | N1 | C6 | S1 | 13.3° | 0.3° |
| N1 | C6 | C14 | S1 | 179.1° | 179.8° |
| N1 | C6 | C14 | C15 | 1.9° | 0.0° |
| N1 | C6 | C14 | C16 | 177.3° | 179.9° |
| N1 | C6 | S1 | C5 | 177.1° | 180.0° |
| C6 | C14 | C15 | C16 | 179.0° | 179.9° |
| C6 | C14 | C15 | N3 | 151.4° | 90.0° |
| C6 | C14 | C15 | O4 | 27.2° | 89.9° |
| C14 | C6 | S1 | C5 | 1.9° | 0.2° |
| C6 | C14 | C16 | C5 | 0.6° | 0.1° |
| C6 | C14 | C16 | C17 | 178.4° | 179.6° |
| C14 | C6 | N1 | HN1 | 12.2° | 0.0° |
| S1 | C6 | C14 | C15 | 179.0° | 179.8° |
| S1 | C6 | C14 | C16 | 1.8° | 0.2° |
| C6 | S1 | C5 | C4 | 179.6° | 180.0° |
| C6 | S1 | C5 | C16 | 1.6° | 0.2° |
| S1 | C6 | N1 | HN1 | 166.7° | 179.8° |
| C14 | C15 | N3 | O4 | 178.7° | 180.0° |
| C15 | C14 | C16 | C5 | 179.7° | 179.9° |
| C15 | C14 | C16 | C17 | 2.4° | 0.4° |
| C14 | C15 | N3 | HN3 | 180.0° | 0.0° |
| C14 | C15 | N3 | HN3A | 0.0° | 180.0° |
| C16 | C14 | C15 | N3 | 29.5° | 90.0° |
| C16 | C14 | C15 | O4 | 151.8° | 90.0° |
| C14 | C16 | C5 | S1 | 0.9° | 0.1° |
| C14 | C16 | C5 | C4 | 178.6° | 179.9° |
| C14 | C16 | C5 | C17 | 177.9° | 179.7° |
| C14 | C16 | C17 | C2 | 171.0° | 162.9° |
| C14 | C16 | C17 | H17 | 69.0° | 77.3° |
| C14 | C16 | C17 | H17A | 52.5° | 43.0° |
| C15 | N3 | HN3 | HN3A | 180.0° | 180.0° |
| O4 | C15 | N3 | HN3 | 1.3° | 180.0° |
| O4 | C15 | N3 | HN3A | 178.7° | 0.0° |
| S1 | C5 | C4 | C16 | 177.7° | 179.8° |
| S1 | C5 | C4 | C3 | 163.2° | 163.3° |
| S1 | C5 | C16 | C17 | 177.1° | 179.8° |
| S1 | C5 | C4 | H4 | 43.2° | 43.5° |
| S1 | C5 | C4 | H4A | 78.1° | 76.9° |
| C5 | C4 | C3 | H4 | 120.0° | 119.7° |
| C5 | C4 | C3 | H4A | 118.7° | 119.8° |
| C5 | C4 | C3 | C1 | 160.9° | 169.9° |
| C5 | C4 | C3 | C2 | 37.9° | 50.0° |
| C4 | C5 | C16 | C17 | 0.7° | 0.4° |
| C5 | C4 | H4 | H4A | 118.8° | 120.3° |
| C5 | C4 | C3 | H3 | 79.5° | 69.9° |
| C16 | C5 | C4 | C3 | 14.5° | 16.5° |
| C5 | C16 | C17 | C2 | 11.4° | 16.8° |
| C16 | C5 | C4 | H4 | 134.5° | 136.3° |
| C16 | C5 | C4 | H4A | 104.2° | 103.3° |
| C5 | C16 | C17 | H17 | 108.6° | 103.0° |
| C5 | C16 | C17 | H17A | 129.8° | 136.7° |
| C4 | C3 | C1 | C2 | 123.4° | 119.5° |
| C4 | C3 | C1 | H3 | 119.1° | 120.2° |
| C4 | C3 | C2 | H3 | 118.9° | 119.9° |
| C4 | C3 | C2 | C17 | 51.2° | 70.3° |
| C3 | C4 | H4 | H4A | 118.8° | 120.4° |
| C4 | C3 | C1 | H1 | 174.9° | 60.0° |
| C4 | C3 | C1 | H1A | 65.1° | 179.9° |
| C4 | C3 | C1 | H1B | 54.9° | 60.0° |
| C4 | C3 | C2 | H2 | 171.1° | 169.7° |
| C4 | C3 | C2 | H2A | 65.8° | 49.6° |
| C1 | C3 | C2 | H3 | 119.5° | 120.3° |
| C1 | C3 | C2 | C17 | 172.8° | 169.8° |
| C1 | C3 | C4 | H4 | 79.1° | 70.4° |
| C1 | C3 | C4 | H4A | 42.1° | 50.1° |
| C3 | C1 | H1 | H1A | 120.0° | 120.0° |
| C3 | C1 | H1 | H1B | 120.0° | 120.0° |
| C3 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C3 | C2 | H2 | 67.2° | 49.9° |
| C1 | C3 | C2 | H2A | 55.8° | 70.3° |
| C3 | C2 | C17 | H2 | 120.0° | 119.9° |
| C3 | C2 | C17 | H2A | 117.0° | 119.9° |
| C3 | C2 | C17 | C16 | 37.1° | 50.5° |
| C2 | C3 | C4 | H4 | 157.9° | 169.8° |
| C2 | C3 | C4 | H4A | 80.8° | 69.8° |
| C2 | C3 | C1 | H1 | 51.5° | 59.5° |
| C2 | C3 | C1 | H1A | 171.4° | 60.4° |
| C2 | C3 | C1 | H1B | 68.5° | 179.6° |
| C3 | C2 | H2 | H2A | 117.3° | 120.1° |
| C3 | C2 | C17 | H17 | 82.9° | 69.2° |
| C3 | C2 | C17 | H17A | 155.5° | 170.4° |
| C2 | C17 | C16 | H17 | 120.0° | 119.8° |
| C2 | C17 | C16 | H17A | 118.4° | 119.9° |
| C17 | C2 | C3 | H3 | 67.8° | 49.5° |
| C17 | C2 | H2 | H2A | 117.3° | 120.1° |
| C2 | C17 | H17 | H17A | 118.5° | 120.3° |
| C16 | C17 | C2 | H2 | 157.1° | 170.4° |
| C16 | C17 | C2 | H2A | 79.9° | 69.5° |
| C16 | C17 | H17 | H17A | 118.5° | 120.4° |
| H12 | C12 | C11 | H11 | 0.2° | 0.0° |
| H11 | C11 | C10 | H10 | 0.6° | 0.0° |
| H10 | C10 | C9 | H9 | 0.1° | 0.1° |
| H4 | C4 | C3 | H3 | 40.5° | 49.9° |
| H4A | C4 | C3 | H3 | 161.7° | 170.4° |
| H3 | C3 | C1 | H1 | 66.0° | 179.8° |
| H3 | C3 | C1 | H1A | 53.9° | 59.8° |
| H3 | C3 | C1 | H1B | 174.0° | 60.2° |
| H3 | C3 | C2 | H2 | 52.2° | 70.4° |
| H3 | C3 | C2 | H2A | 175.3° | 169.5° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H2 | C2 | C17 | H17 | 37.1° | 50.7° |
| H2 | C2 | C17 | H17A | 84.5° | 69.6° |
| H2A | C2 | C17 | H17 | 160.1° | 170.9° |
| H2A | C2 | C17 | H17A | 38.5° | 50.5° |
