682
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CX | CY | sing | 1.53Å | 1.54Å | |
| CX | CZ | sing | 1.51Å | 1.54Å | |
| CX | O5 | sing | 1.43Å | 1.42Å | |
| CX | HX | sing | 1.09Å | 1.10Å | |
| CY | N4 | sing | 1.47Å | 1.47Å | |
| CY | C6 | sing | 1.53Å | 1.55Å | |
| CY | HY | sing | 1.09Å | 1.10Å | |
| CZ | N13 | doub | 1.31Å | 1.28Å | Aromatic |
| CZ | S16 | sing | 1.74Å | 1.72Å | Aromatic |
| OX | C19 | doub | 1.21Å | 1.23Å | |
| N4 | C19 | sing | 1.35Å | 1.35Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | N9 | sing | 1.46Å | 1.47Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| N9 | C10 | sing | 1.38Å | 1.34Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | N11 | doub | 1.30Å | 1.34Å | |
| C10 | N12 | sing | 1.37Å | 1.34Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å | |
| N13 | C14 | sing | 1.32Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | S16 | sing | 1.79Å | 1.70Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N17 | C18 | sing | 1.46Å | 1.48Å | |
| N17 | C23 | sing | 1.35Å | 1.35Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.55Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C22 | sing | 1.53Å | 1.55Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C23 | N24 | sing | 1.35Å | 1.53Å | |
| C23 | O25 | doub | 1.22Å | 1.23Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CY | CX | CZ | 114.7° | 109.5° |
| CY | CX | O5 | 105.3° | 109.5° |
| CY | CX | HX | 109.4° | 109.5° |
| CX | CY | N4 | 107.0° | 109.5° |
| CX | CY | C6 | 115.6° | 109.5° |
| CX | CY | HY | 105.3° | 109.5° |
| CZ | CX | O5 | 110.9° | 109.4° |
| CZ | CX | HX | 103.6° | 109.5° |
| CX | CZ | N13 | 120.6° | 129.0° |
| CX | CZ | S16 | 122.0° | 128.9° |
| O5 | CX | HX | 113.3° | 109.5° |
| CX | O5 | HO5 | 109.5° | 106.8° |
| N4 | CY | C6 | 103.5° | 109.4° |
| N4 | CY | HY | 117.1° | 109.5° |
| CY | N4 | C19 | 125.0° | 120.0° |
| CY | N4 | HN4 | 117.5° | 120.0° |
| C6 | CY | HY | 108.7° | 109.5° |
| CY | C6 | C7 | 114.8° | 109.5° |
| CY | C6 | H61 | 106.5° | 109.5° |
| CY | C6 | H62 | 107.8° | 109.4° |
| N13 | CZ | S16 | 117.4° | 102.1° |
| CZ | N13 | C14 | 110.4° | 121.5° |
| CZ | S16 | C15 | 87.6° | 97.4° |
| OX | C19 | N4 | 122.7° | 120.0° |
| OX | C19 | C18 | 120.1° | 120.0° |
| C19 | N4 | HN4 | 117.5° | 120.0° |
| N4 | C19 | C18 | 117.1° | 120.0° |
| C7 | C6 | H61 | 106.5° | 109.5° |
| C7 | C6 | H62 | 107.7° | 109.5° |
| C6 | C7 | C8 | 110.7° | 109.5° |
| C6 | C7 | H71 | 108.8° | 109.5° |
| C6 | C7 | H72 | 109.1° | 109.5° |
| H61 | C6 | H62 | 113.7° | 109.5° |
| C8 | C7 | H71 | 108.8° | 109.5° |
| C8 | C7 | H72 | 109.1° | 109.4° |
| C7 | C8 | N9 | 107.9° | 109.5° |
| C7 | C8 | H81 | 110.4° | 109.5° |
| C7 | C8 | H82 | 110.0° | 109.5° |
| H71 | C7 | H72 | 110.4° | 109.5° |
| N9 | C8 | H81 | 110.4° | 109.4° |
| N9 | C8 | H82 | 110.0° | 109.5° |
| C8 | N9 | C10 | 126.0° | 120.1° |
| C8 | N9 | HN9 | 117.0° | 120.0° |
| H81 | C8 | H82 | 108.2° | 109.4° |
| C10 | N9 | HN9 | 117.0° | 120.0° |
| N9 | C10 | N11 | 120.5° | 120.0° |
| N9 | C10 | N12 | 119.2° | 120.0° |
| N11 | C10 | N12 | 120.3° | 120.0° |
| C10 | N11 | H11 | 110.4° | 120.0° |
| C10 | N12 | H121 | 124.8° | 120.0° |
| C10 | N12 | H122 | 110.4° | 120.0° |
| H121 | N12 | H122 | 124.8° | 120.0° |
| N13 | C14 | C15 | 112.5° | 118.4° |
| N13 | C14 | H14 | 123.7° | 120.8° |
| C15 | C14 | H14 | 123.8° | 120.8° |
| C14 | C15 | S16 | 112.1° | 100.6° |
| C14 | C15 | H15 | 123.9° | 129.7° |
| S16 | C15 | H15 | 123.9° | 129.7° |
| C18 | N17 | C23 | 126.6° | 120.0° |
| C18 | N17 | H17 | 116.7° | 120.0° |
| N17 | C18 | C19 | 108.1° | 109.5° |
| N17 | C18 | C20 | 111.0° | 109.4° |
| N17 | C18 | H18 | 109.9° | 109.5° |
| C23 | N17 | H17 | 116.7° | 120.0° |
| N17 | C23 | N24 | 114.9° | 120.0° |
| N17 | C23 | O25 | 123.7° | 120.0° |
| C19 | C18 | C20 | 111.1° | 109.5° |
| C19 | C18 | H18 | 109.9° | 109.5° |
| C20 | C18 | H18 | 106.9° | 109.5° |
| C18 | C20 | C21 | 110.4° | 109.5° |
| C18 | C20 | C22 | 112.7° | 109.5° |
| C18 | C20 | H20 | 106.2° | 109.5° |
| C21 | C20 | C22 | 108.1° | 109.4° |
| C21 | C20 | H20 | 110.9° | 109.5° |
| C20 | C21 | H211 | 109.4° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.4° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| C22 | C20 | H20 | 108.6° | 109.5° |
| C20 | C22 | H221 | 109.4° | 109.4° |
| C20 | C22 | H222 | 109.5° | 109.5° |
| C20 | C22 | H223 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.4° | 109.4° |
| N24 | C23 | O25 | 121.4° | 120.0° |
| C23 | N24 | H241 | 126.4° | 120.0° |
| C23 | N24 | H242 | 107.1° | 119.9° |
| H241 | N24 | H242 | 126.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CY | CX | CZ | O5 | 119.1° | 119.9° |
| CY | CX | CZ | HX | 119.1° | 120.0° |
| CY | CX | O5 | HX | 119.5° | 120.1° |
| CX | CY | N4 | C6 | 122.6° | 120.0° |
| CX | CY | N4 | HY | 117.8° | 120.0° |
| CX | CY | C6 | HY | 118.1° | 120.0° |
| CY | CX | CZ | N13 | 77.2° | 51.6° |
| CY | CX | CZ | S16 | 102.9° | 128.1° |
| CX | CY | N4 | C19 | 118.7° | 86.0° |
| CX | CY | N4 | HN4 | 61.3° | 94.0° |
| CY | CX | O5 | HO5 | 178.6° | 60.0° |
| CX | CY | C6 | C7 | 178.4° | 175.0° |
| CX | CY | C6 | H61 | 60.8° | 65.0° |
| CX | CY | C6 | H62 | 61.6° | 55.0° |
| CZ | CX | O5 | HX | 115.9° | 120.0° |
| CZ | CX | CY | N4 | 64.2° | 68.4° |
| CZ | CX | CY | C6 | 178.9° | 171.7° |
| CZ | CX | CY | HY | 61.1° | 51.7° |
| CX | CZ | N13 | S16 | 179.9° | 179.7° |
| CZ | CX | O5 | HO5 | 54.0° | 60.0° |
| CX | CZ | N13 | C14 | 180.0° | 179.8° |
| CX | CZ | S16 | C15 | 180.0° | 180.0° |
| O5 | CX | CY | N4 | 173.6° | 171.7° |
| O5 | CX | CY | C6 | 58.9° | 51.8° |
| O5 | CX | CY | HY | 61.1° | 68.3° |
| O5 | CX | CZ | N13 | 163.7° | 68.4° |
| O5 | CX | CZ | S16 | 16.2° | 112.0° |
| HX | CX | CY | N4 | 51.6° | 51.7° |
| HX | CX | CY | C6 | 63.1° | 68.3° |
| HX | CX | CY | HY | 176.9° | 171.7° |
| HX | CX | CZ | N13 | 41.9° | 171.6° |
| HX | CX | CZ | S16 | 138.0° | 8.0° |
| HX | CX | O5 | HO5 | 61.9° | 180.0° |
| N4 | CY | C6 | HY | 125.2° | 120.0° |
| CY | N4 | C19 | OX | 0.3° | 5.8° |
| CY | N4 | C19 | HN4 | 180.0° | 180.0° |
| N4 | CY | C6 | C7 | 65.0° | 65.0° |
| N4 | CY | C6 | H61 | 177.4° | 55.0° |
| N4 | CY | C6 | H62 | 55.0° | 175.0° |
| CY | N4 | C19 | C18 | 178.9° | 174.1° |
| C6 | CY | N4 | C19 | 118.8° | 154.1° |
| C6 | CY | N4 | HN4 | 61.3° | 26.0° |
| CY | C6 | C7 | H61 | 117.6° | 120.0° |
| CY | C6 | C7 | H62 | 120.0° | 120.0° |
| CY | C6 | H61 | H62 | 118.5° | 119.9° |
| CY | C6 | C7 | C8 | 178.1° | 180.0° |
| CY | C6 | C7 | H71 | 58.6° | 60.0° |
| CY | C6 | C7 | H72 | 61.9° | 60.0° |
| HY | CY | N4 | C19 | 0.8° | 34.1° |
| HY | CY | N4 | HN4 | 179.2° | 145.9° |
| HY | CY | C6 | C7 | 60.2° | 55.0° |
| HY | CY | C6 | H61 | 57.4° | 175.0° |
| HY | CY | C6 | H62 | 179.8° | 65.0° |
| CZ | N13 | C14 | C15 | 0.0° | 0.6° |
| CZ | N13 | C14 | H14 | 180.0° | 179.7° |
| N13 | CZ | S16 | C15 | 0.1° | 0.3° |
| S16 | CZ | N13 | C14 | 0.1° | 0.5° |
| CZ | S16 | C15 | C14 | 0.1° | 0.0° |
| CZ | S16 | C15 | H15 | 179.9° | 180.0° |
| OX | C19 | N4 | C18 | 179.2° | 179.9° |
| OX | C19 | N4 | HN4 | 179.7° | 174.2° |
| OX | C19 | C18 | N17 | 38.3° | 11.4° |
| OX | C19 | C18 | C20 | 83.7° | 108.6° |
| OX | C19 | C18 | H18 | 158.2° | 131.4° |
| N4 | C19 | C18 | N17 | 141.0° | 168.6° |
| N4 | C19 | C18 | C20 | 97.0° | 71.5° |
| N4 | C19 | C18 | H18 | 21.0° | 48.5° |
| HN4 | N4 | C19 | C18 | 1.1° | 5.9° |
| C7 | C6 | H61 | H62 | 118.5° | 120.0° |
| C6 | C7 | C8 | H71 | 119.5° | 120.0° |
| C6 | C7 | C8 | H72 | 120.0° | 120.0° |
| C6 | C7 | H71 | H72 | 119.7° | 120.0° |
| C6 | C7 | C8 | N9 | 178.0° | 180.0° |
| C6 | C7 | C8 | H81 | 57.3° | 60.0° |
| C6 | C7 | C8 | H82 | 62.0° | 60.0° |
| H61 | C6 | C7 | C8 | 64.3° | 60.0° |
| H61 | C6 | C7 | H71 | 176.2° | 180.0° |
| H61 | C6 | C7 | H72 | 55.7° | 60.0° |
| H62 | C6 | C7 | C8 | 58.1° | 60.0° |
| H62 | C6 | C7 | H71 | 61.4° | 60.0° |
| H62 | C6 | C7 | H72 | 178.1° | 180.0° |
| C8 | C7 | H71 | H72 | 119.7° | 120.0° |
| C7 | C8 | N9 | H81 | 120.7° | 120.1° |
| C7 | C8 | N9 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H82 | 120.4° | 120.0° |
| C7 | C8 | N9 | C10 | 180.0° | 180.0° |
| C7 | C8 | N9 | HN9 | 0.0° | 0.0° |
| H71 | C7 | C8 | N9 | 62.5° | 60.0° |
| H71 | C7 | C8 | H81 | 176.8° | 180.0° |
| H71 | C7 | C8 | H82 | 57.5° | 60.0° |
| H72 | C7 | C8 | N9 | 58.0° | 60.0° |
| H72 | C7 | C8 | H81 | 62.6° | 60.0° |
| H72 | C7 | C8 | H82 | 178.0° | 180.0° |
| N9 | C8 | H81 | H82 | 120.4° | 119.9° |
| C8 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C8 | N9 | C10 | N11 | 0.7° | 0.0° |
| C8 | N9 | C10 | N12 | 178.9° | 180.0° |
| H81 | C8 | N9 | C10 | 59.3° | 59.9° |
| H81 | C8 | N9 | HN9 | 120.7° | 120.1° |
| H82 | C8 | N9 | C10 | 60.0° | 60.0° |
| H82 | C8 | N9 | HN9 | 120.0° | 120.0° |
| N9 | C10 | N11 | N12 | 179.7° | 180.0° |
| N9 | C10 | N11 | H11 | 180.0° | 180.0° |
| N9 | C10 | N12 | H121 | 179.8° | 0.0° |
| N9 | C10 | N12 | H122 | 0.2° | 179.9° |
| HN9 | N9 | C10 | N11 | 179.3° | 180.0° |
| HN9 | N9 | C10 | N12 | 1.1° | 0.0° |
| N11 | C10 | N12 | H121 | 0.1° | 180.0° |
| N11 | C10 | N12 | H122 | 179.8° | 0.1° |
| N12 | C10 | N11 | H11 | 0.3° | 0.0° |
| C10 | N12 | H121 | H122 | 180.0° | 179.9° |
| N13 | C14 | C15 | H14 | 180.0° | 179.6° |
| N13 | C14 | C15 | S16 | 0.1° | 0.3° |
| N13 | C14 | C15 | H15 | 179.9° | 179.7° |
| C14 | C15 | S16 | H15 | 180.0° | 180.0° |
| H14 | C14 | C15 | S16 | 179.9° | 180.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| C18 | N17 | C23 | H17 | 180.0° | 180.0° |
| N17 | C18 | C19 | C20 | 122.0° | 120.0° |
| N17 | C18 | C19 | H18 | 120.0° | 120.1° |
| N17 | C18 | C20 | H18 | 119.9° | 120.1° |
| N17 | C18 | C20 | C21 | 75.4° | 58.0° |
| N17 | C18 | C20 | C22 | 45.6° | 177.9° |
| N17 | C18 | C20 | H20 | 164.4° | 62.1° |
| C18 | N17 | C23 | N24 | 179.7° | 180.0° |
| C18 | N17 | C23 | O25 | 0.2° | 0.1° |
| C23 | N17 | C18 | C19 | 59.3° | 155.0° |
| C23 | N17 | C18 | C20 | 178.7° | 85.0° |
| C23 | N17 | C18 | H18 | 60.6° | 35.0° |
| N17 | C23 | N24 | O25 | 180.0° | 179.9° |
| N17 | C23 | N24 | H241 | 0.0° | 0.1° |
| N17 | C23 | N24 | H242 | 180.0° | 180.0° |
| H17 | N17 | C18 | C19 | 120.7° | 25.0° |
| H17 | N17 | C18 | C20 | 1.3° | 95.0° |
| H17 | N17 | C18 | H18 | 119.4° | 145.0° |
| H17 | N17 | C23 | N24 | 0.3° | 0.1° |
| H17 | N17 | C23 | O25 | 179.8° | 180.0° |
| C19 | C18 | C20 | H18 | 119.8° | 120.0° |
| C19 | C18 | C20 | C21 | 164.4° | 62.0° |
| C19 | C18 | C20 | C22 | 74.7° | 58.0° |
| C19 | C18 | C20 | H20 | 44.1° | 178.0° |
| C18 | C20 | C21 | C22 | 123.7° | 120.0° |
| C18 | C20 | C21 | H20 | 117.4° | 120.0° |
| C18 | C20 | C22 | H20 | 117.3° | 120.0° |
| C18 | C20 | C21 | H211 | 81.1° | 174.8° |
| C18 | C20 | C21 | H212 | 158.9° | 54.8° |
| C18 | C20 | C21 | H213 | 38.9° | 65.1° |
| C18 | C20 | C22 | H221 | 29.9° | 49.9° |
| C18 | C20 | C22 | H222 | 90.1° | 169.9° |
| C18 | C20 | C22 | H223 | 149.9° | 70.1° |
| H18 | C18 | C20 | C21 | 44.5° | 178.0° |
| H18 | C18 | C20 | C22 | 165.5° | 62.0° |
| H18 | C18 | C20 | H20 | 75.8° | 58.0° |
| C21 | C20 | C22 | H20 | 120.4° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.1° |
| C20 | C21 | H212 | H213 | 120.1° | 120.0° |
| C21 | C20 | C22 | H221 | 152.2° | 169.9° |
| C21 | C20 | C22 | H222 | 32.1° | 70.1° |
| C21 | C20 | C22 | H223 | 87.9° | 49.9° |
| C22 | C20 | C21 | H211 | 155.3° | 65.2° |
| C22 | C20 | C21 | H212 | 35.3° | 174.8° |
| C22 | C20 | C21 | H213 | 84.8° | 54.9° |
| C20 | C22 | H221 | H222 | 120.0° | 120.0° |
| C20 | C22 | H221 | H223 | 120.0° | 120.0° |
| C20 | C22 | H222 | H223 | 120.0° | 120.0° |
| H20 | C20 | C21 | H211 | 36.3° | 54.8° |
| H20 | C20 | C21 | H212 | 83.7° | 65.2° |
| H20 | C20 | C21 | H213 | 156.3° | 174.9° |
| H20 | C20 | C22 | H221 | 87.5° | 70.1° |
| H20 | C20 | C22 | H222 | 152.5° | 49.9° |
| H20 | C20 | C22 | H223 | 32.5° | 169.9° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| C23 | N24 | H241 | H242 | 180.0° | 180.0° |
| O25 | C23 | N24 | H241 | 180.0° | 180.0° |
| O25 | C23 | N24 | H242 | 0.0° | 0.1° |
