NHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | N11 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| N11 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.40Å | Aromatic |
| C4 | S5 | sing | 1.78Å | 1.67Å | Aromatic |
| C4 | C3 | doub | 1.37Å | 1.35Å | Aromatic |
| S5 | C1 | sing | 1.79Å | 1.67Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | C1 | doub | 1.36Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | S12 | sing | 1.76Å | 1.76Å | |
| S12 | O13 | doub | 1.42Å | 1.49Å | |
| S12 | O14 | doub | 1.42Å | 1.51Å | |
| S12 | N15 | sing | 1.65Å | 1.64Å | |
| N15 | C16 | sing | 1.47Å | 1.46Å | |
| N15 | C17 | sing | 1.39Å | 1.34Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C20 | C23 | sing | 1.48Å | 1.55Å | |
| C23 | O25 | doub | 1.22Å | 1.22Å | |
| C23 | N24 | sing | 1.35Å | 1.32Å | |
| N24 | O26 | sing | 1.42Å | 1.36Å | |
| N24 | H24 | sing | 0.97Å | 1.02Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.3° | 119.0° |
| C8 | C7 | H7 | 119.9° | 120.5° |
| C7 | C8 | C9 | 117.7° | 118.6° |
| C7 | C8 | H8 | 121.1° | 120.8° |
| C6 | C7 | H7 | 119.9° | 120.5° |
| C7 | C6 | N11 | 120.4° | 120.5° |
| C7 | C6 | C4 | 119.2° | 119.7° |
| C9 | C8 | H8 | 121.1° | 120.7° |
| C8 | C9 | C10 | 120.1° | 119.4° |
| C8 | C9 | H9 | 120.0° | 120.3° |
| C10 | C9 | H9 | 120.0° | 120.3° |
| C9 | C10 | N11 | 121.3° | 120.9° |
| C9 | C10 | H10 | 119.3° | 119.5° |
| N11 | C10 | H10 | 119.4° | 119.6° |
| C10 | N11 | C6 | 120.2° | 121.6° |
| N11 | C6 | C4 | 120.4° | 119.8° |
| C6 | C4 | S5 | 121.8° | 129.1° |
| C6 | C4 | C3 | 131.0° | 129.0° |
| S5 | C4 | C3 | 107.2° | 101.9° |
| C4 | S5 | C1 | 95.0° | 98.1° |
| C4 | C3 | C2 | 115.6° | 118.7° |
| C4 | C3 | H3 | 122.2° | 120.7° |
| S5 | C1 | C2 | 109.2° | 102.1° |
| S5 | C1 | S12 | 123.8° | 128.9° |
| C2 | C3 | H3 | 122.2° | 120.6° |
| C3 | C2 | C1 | 113.1° | 119.2° |
| C3 | C2 | H2 | 123.5° | 120.4° |
| C1 | C2 | H2 | 123.4° | 120.4° |
| C2 | C1 | S12 | 127.0° | 129.0° |
| C1 | S12 | O13 | 110.6° | 105.7° |
| C1 | S12 | O14 | 110.9° | 105.8° |
| C1 | S12 | N15 | 99.6° | 107.4° |
| O13 | S12 | O14 | 109.1° | 125.4° |
| O13 | S12 | N15 | 112.5° | 105.7° |
| O14 | S12 | N15 | 113.8° | 105.8° |
| S12 | N15 | C16 | 118.9° | 120.0° |
| S12 | N15 | C17 | 121.2° | 120.0° |
| C16 | N15 | C17 | 119.8° | 120.0° |
| N15 | C16 | H161 | 118.9° | 109.5° |
| N15 | C16 | H162 | 108.8° | 109.4° |
| N15 | C16 | H163 | 108.8° | 109.5° |
| N15 | C17 | C18 | 121.1° | 120.0° |
| N15 | C17 | C22 | 120.3° | 119.9° |
| H161 | C16 | H162 | 108.8° | 109.4° |
| H161 | C16 | H163 | 108.8° | 109.5° |
| H162 | C16 | H163 | 101.2° | 109.5° |
| C18 | C17 | C22 | 118.6° | 120.1° |
| C17 | C18 | C19 | 120.7° | 120.1° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C17 | C22 | C21 | 120.5° | 120.1° |
| C17 | C22 | H22 | 119.8° | 119.9° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C18 | C19 | C20 | 121.5° | 119.9° |
| C18 | C19 | H19 | 119.3° | 120.0° |
| C20 | C19 | H19 | 119.2° | 120.1° |
| C19 | C20 | C21 | 117.2° | 119.9° |
| C19 | C20 | C23 | 121.4° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| C22 | C21 | C20 | 121.5° | 120.0° |
| C22 | C21 | H21 | 119.2° | 120.0° |
| C20 | C21 | H21 | 119.3° | 120.0° |
| C21 | C20 | C23 | 121.4° | 120.1° |
| C20 | C23 | O25 | 121.5° | 120.0° |
| C20 | C23 | N24 | 117.1° | 120.0° |
| O25 | C23 | N24 | 121.3° | 120.0° |
| C23 | N24 | O26 | 120.6° | 120.0° |
| C23 | N24 | H24 | 119.7° | 120.0° |
| O26 | N24 | H24 | 119.7° | 120.0° |
| N24 | O26 | H26 | 120.6° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C7 | C8 | C9 | H9 | 179.6° | 179.9° |
| C8 | C7 | C6 | N11 | 0.2° | 0.3° |
| C8 | C7 | C6 | C4 | 179.3° | 179.9° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C8 | H8 | 179.6° | 179.9° |
| C7 | C6 | N11 | C10 | 0.9° | 0.7° |
| C7 | C6 | N11 | C4 | 179.0° | 179.6° |
| C7 | C6 | C4 | S5 | 30.2° | 0.1° |
| C7 | C6 | C4 | C3 | 150.8° | 180.0° |
| H7 | C7 | C8 | C9 | 179.7° | 180.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.1° |
| H7 | C7 | C6 | N11 | 179.7° | 179.7° |
| H7 | C7 | C6 | C4 | 0.7° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N11 | 0.2° | 0.3° |
| C8 | C9 | C10 | H10 | 179.8° | 179.9° |
| H8 | C8 | C9 | C10 | 179.6° | 179.9° |
| H8 | C8 | C9 | H9 | 0.4° | 0.1° |
| C9 | C10 | N11 | H10 | 180.0° | 179.6° |
| C9 | C10 | N11 | C6 | 0.9° | 0.7° |
| H9 | C9 | C10 | N11 | 179.8° | 179.7° |
| H9 | C9 | C10 | H10 | 0.2° | 0.1° |
| C10 | N11 | C6 | C4 | 179.9° | 179.7° |
| H10 | C10 | N11 | C6 | 179.1° | 179.7° |
| N11 | C6 | C4 | S5 | 148.9° | 179.8° |
| N11 | C6 | C4 | C3 | 30.2° | 0.4° |
| C6 | C4 | S5 | C3 | 179.2° | 179.9° |
| C6 | C4 | S5 | C1 | 179.3° | 179.9° |
| C6 | C4 | C3 | C2 | 179.3° | 179.8° |
| C6 | C4 | C3 | H3 | 0.7° | 0.1° |
| S5 | C4 | C3 | C2 | 0.2° | 0.3° |
| S5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | S5 | C1 | C2 | 0.0° | 0.2° |
| C4 | S5 | C1 | S12 | 180.0° | 180.0° |
| C3 | C4 | S5 | C1 | 0.1° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.2° | 0.5° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| S5 | C1 | C2 | C3 | 0.1° | 0.4° |
| S5 | C1 | C2 | S12 | 180.0° | 179.8° |
| S5 | C1 | C2 | H2 | 179.8° | 179.9° |
| S5 | C1 | S12 | O13 | 37.1° | 157.4° |
| S5 | C1 | S12 | O14 | 158.4° | 22.6° |
| S5 | C1 | S12 | N15 | 81.5° | 90.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.5° |
| C3 | C2 | C1 | S12 | 179.9° | 179.8° |
| H3 | C3 | C2 | C1 | 179.8° | 179.7° |
| H3 | C3 | C2 | H2 | 0.2° | 0.3° |
| C2 | C1 | S12 | O13 | 142.9° | 22.9° |
| C2 | C1 | S12 | O14 | 21.7° | 157.7° |
| C2 | C1 | S12 | N15 | 98.5° | 89.7° |
| H2 | C2 | C1 | S12 | 0.1° | 0.3° |
| C1 | S12 | O13 | O14 | 122.2° | 123.1° |
| C1 | S12 | O13 | N15 | 110.4° | 113.7° |
| C1 | S12 | O14 | N15 | 111.3° | 113.8° |
| C1 | S12 | N15 | C16 | 86.0° | 90.0° |
| C1 | S12 | N15 | C17 | 91.4° | 90.0° |
| O13 | S12 | O14 | N15 | 126.6° | 123.1° |
| O13 | S12 | N15 | C16 | 31.1° | 157.4° |
| O13 | S12 | N15 | C17 | 151.4° | 22.6° |
| O14 | S12 | N15 | C16 | 156.0° | 22.6° |
| O14 | S12 | N15 | C17 | 26.6° | 157.4° |
| S12 | N15 | C16 | C17 | 177.5° | 180.0° |
| S12 | N15 | C16 | H161 | 180.0° | 180.0° |
| S12 | N15 | C16 | H162 | 54.7° | 60.0° |
| S12 | N15 | C16 | H163 | 54.7° | 60.0° |
| S12 | N15 | C17 | C18 | 101.5° | 150.0° |
| S12 | N15 | C17 | C22 | 78.9° | 29.8° |
| N15 | C16 | H161 | H162 | 125.3° | 119.9° |
| N15 | C16 | H161 | H163 | 125.3° | 120.0° |
| N15 | C16 | H162 | H163 | 114.5° | 120.0° |
| C16 | N15 | C17 | C18 | 81.1° | 30.0° |
| C16 | N15 | C17 | C22 | 98.5° | 150.2° |
| C17 | N15 | C16 | H161 | 2.5° | 0.0° |
| C17 | N15 | C16 | H162 | 122.8° | 120.0° |
| C17 | N15 | C16 | H163 | 127.8° | 120.0° |
| N15 | C17 | C18 | C22 | 179.6° | 179.7° |
| N15 | C17 | C18 | C19 | 179.3° | 180.0° |
| N15 | C17 | C18 | H18 | 0.6° | 0.1° |
| N15 | C17 | C22 | C21 | 179.2° | 179.8° |
| N15 | C17 | C22 | H22 | 0.8° | 0.2° |
| H161 | C16 | H162 | H163 | 114.5° | 120.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | H19 | 179.7° | 179.9° |
| C18 | C17 | C22 | C21 | 0.4° | 0.5° |
| C18 | C17 | C22 | H22 | 179.7° | 179.9° |
| C22 | C17 | C18 | C19 | 0.2° | 0.2° |
| C22 | C17 | C18 | H18 | 179.8° | 179.8° |
| C17 | C22 | C21 | H22 | 180.0° | 179.6° |
| C17 | C22 | C21 | C20 | 0.6° | 0.5° |
| C17 | C22 | C21 | H21 | 179.4° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.1° |
| C18 | C19 | C20 | C23 | 178.3° | 180.0° |
| H18 | C18 | C19 | C20 | 179.7° | 179.9° |
| H18 | C18 | C19 | H19 | 0.3° | 0.0° |
| C19 | C20 | C21 | C22 | 0.7° | 0.3° |
| C19 | C20 | C21 | C23 | 178.8° | 179.9° |
| C19 | C20 | C21 | H21 | 179.3° | 179.9° |
| C19 | C20 | C23 | O25 | 177.6° | 0.0° |
| C19 | C20 | C23 | N24 | 0.4° | 180.0° |
| H19 | C19 | C20 | C21 | 179.5° | 179.9° |
| H19 | C19 | C20 | C23 | 1.7° | 0.0° |
| C22 | C21 | C20 | H21 | 180.0° | 179.8° |
| C22 | C21 | C20 | C23 | 178.2° | 179.8° |
| H22 | C22 | C21 | C20 | 179.4° | 179.9° |
| H22 | C22 | C21 | H21 | 0.6° | 0.1° |
| C21 | C20 | C23 | O25 | 1.2° | 179.9° |
| C21 | C20 | C23 | N24 | 178.4° | 0.0° |
| H21 | C21 | C20 | C23 | 1.9° | 0.0° |
| C20 | C23 | O25 | N24 | 177.1° | 180.0° |
| C20 | C23 | N24 | O26 | 172.2° | 180.0° |
| C20 | C23 | N24 | H24 | 7.8° | 0.0° |
| O25 | C23 | N24 | O26 | 5.0° | 0.0° |
| O25 | C23 | N24 | H24 | 175.0° | 180.0° |
| C23 | N24 | O26 | H24 | 180.0° | 180.0° |
| C23 | N24 | O26 | H26 | 180.0° | 179.9° |
| H24 | N24 | O26 | H26 | 0.0° | 0.0° |
