62A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CX | CY | sing | 1.51Å | 1.55Å | |
| CX | CZ | sing | 1.46Å | 1.52Å | |
| CX | OX | doub | 1.21Å | 1.23Å | |
| CY | N1 | sing | 1.46Å | 1.44Å | |
| CY | C2 | sing | 1.53Å | 1.56Å | |
| CY | HY | sing | 1.09Å | 1.10Å | |
| CZ | N27 | doub | 1.33Å | 1.29Å | Aromatic |
| CZ | S30 | sing | 1.79Å | 1.71Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21A | sing | 1.09Å | 1.10Å | |
| C2 | H22A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | N5 | sing | 1.46Å | 1.48Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| N5 | C6 | sing | 1.38Å | 1.35Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | N7 | sing | 1.38Å | 1.34Å | |
| C6 | N8 | doub | 1.30Å | 1.35Å | |
| N7 | HN71 | sing | 0.97Å | 1.00Å | |
| N7 | HN72 | sing | 0.97Å | 1.00Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | O10 | doub | 1.21Å | 1.23Å | |
| C9 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | N12 | sing | 1.47Å | 1.48Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.36Å | 1.38Å | |
| N12 | C17 | sing | 1.35Å | 1.38Å | |
| C13 | N14 | doub | 1.32Å | 1.36Å | |
| C13 | C19 | sing | 1.48Å | 1.48Å | |
| N14 | C15 | sing | 1.33Å | 1.36Å | |
| C15 | C16 | doub | 1.37Å | 1.41Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.42Å | 1.43Å | |
| C16 | N18 | sing | 1.40Å | 1.43Å | |
| C17 | O26 | doub | 1.22Å | 1.25Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N18 | H182 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| N27 | C28 | sing | 1.30Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.37Å | 1.38Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | S30 | sing | 1.74Å | 1.69Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CY | CX | CZ | 114.6° | 120.0° |
| CY | CX | OX | 119.1° | 120.0° |
| CX | CY | N1 | 113.0° | 109.5° |
| CX | CY | C2 | 113.6° | 109.5° |
| CX | CY | HY | 103.7° | 109.5° |
| CZ | CX | OX | 122.6° | 120.0° |
| CX | CZ | N27 | 124.5° | 129.3° |
| CX | CZ | S30 | 118.8° | 129.3° |
| N1 | CY | C2 | 108.7° | 109.5° |
| N1 | CY | HY | 109.1° | 109.5° |
| CY | N1 | C9 | 123.8° | 120.0° |
| CY | N1 | HN1 | 118.1° | 120.0° |
| C2 | CY | HY | 108.4° | 109.4° |
| CY | C2 | C3 | 115.4° | 109.5° |
| CY | C2 | H21A | 106.1° | 109.5° |
| CY | C2 | H22A | 107.5° | 109.4° |
| N27 | CZ | S30 | 116.8° | 101.3° |
| CZ | N27 | C28 | 110.2° | 120.0° |
| CZ | S30 | C29 | 88.7° | 97.4° |
| C9 | N1 | HN1 | 118.1° | 120.0° |
| N1 | C9 | O10 | 123.5° | 120.0° |
| N1 | C9 | C11 | 115.3° | 120.0° |
| C3 | C2 | H21A | 106.2° | 109.5° |
| C3 | C2 | H22A | 107.5° | 109.5° |
| C2 | C3 | C4 | 110.7° | 109.5° |
| C2 | C3 | H31 | 108.8° | 109.5° |
| C2 | C3 | H32 | 109.1° | 109.4° |
| H21A | C2 | H22A | 114.3° | 109.4° |
| C4 | C3 | H31 | 108.8° | 109.5° |
| C4 | C3 | H32 | 109.0° | 109.5° |
| C3 | C4 | N5 | 111.2° | 109.5° |
| C3 | C4 | H41 | 108.5° | 109.4° |
| C3 | C4 | H42 | 108.9° | 109.5° |
| H31 | C3 | H32 | 110.5° | 109.5° |
| N5 | C4 | H41 | 108.5° | 109.5° |
| N5 | C4 | H42 | 108.9° | 109.5° |
| C4 | N5 | C6 | 126.9° | 120.0° |
| C4 | N5 | HN5 | 116.5° | 120.0° |
| H41 | C4 | H42 | 110.8° | 109.5° |
| C6 | N5 | HN5 | 116.5° | 120.0° |
| N5 | C6 | N7 | 119.7° | 120.0° |
| N5 | C6 | N8 | 120.1° | 120.0° |
| N7 | C6 | N8 | 120.2° | 120.0° |
| C6 | N7 | HN71 | 124.9° | 119.9° |
| C6 | N7 | HN72 | 110.1° | 120.0° |
| C6 | N8 | HN8 | 110.1° | 120.0° |
| HN71 | N7 | HN72 | 124.9° | 120.1° |
| O10 | C9 | C11 | 121.2° | 120.0° |
| C9 | C11 | N12 | 111.2° | 109.5° |
| C9 | C11 | H111 | 108.5° | 109.5° |
| C9 | C11 | H112 | 108.9° | 109.4° |
| N12 | C11 | H111 | 108.5° | 109.5° |
| N12 | C11 | H112 | 108.9° | 109.5° |
| C11 | N12 | C13 | 122.9° | 120.1° |
| C11 | N12 | C17 | 120.8° | 120.1° |
| H111 | C11 | H112 | 110.9° | 109.5° |
| C13 | N12 | C17 | 116.3° | 119.8° |
| N12 | C13 | N14 | 124.4° | 121.3° |
| N12 | C13 | C19 | 120.1° | 119.4° |
| N12 | C17 | C16 | 122.8° | 118.6° |
| N12 | C17 | O26 | 120.9° | 120.7° |
| N14 | C13 | C19 | 115.6° | 119.3° |
| C13 | N14 | C15 | 118.8° | 121.5° |
| C13 | C19 | C20 | 121.9° | 120.2° |
| C13 | C19 | C24 | 119.1° | 120.1° |
| N14 | C15 | C16 | 122.2° | 120.1° |
| N14 | C15 | H15 | 118.9° | 120.0° |
| C16 | C15 | H15 | 118.9° | 119.9° |
| C15 | C16 | C17 | 115.6° | 118.7° |
| C15 | C16 | N18 | 123.0° | 120.7° |
| C17 | C16 | N18 | 121.4° | 120.6° |
| C16 | C17 | O26 | 116.3° | 120.7° |
| C16 | N18 | H181 | 109.5° | 119.9° |
| C16 | N18 | H182 | 109.5° | 120.0° |
| H181 | N18 | H182 | 109.4° | 120.0° |
| C20 | C19 | C24 | 119.0° | 119.7° |
| C19 | C20 | C21 | 120.0° | 119.8° |
| C19 | C20 | H20 | 120.0° | 120.1° |
| C19 | C24 | C23 | 121.7° | 119.9° |
| C19 | C24 | H24 | 119.2° | 120.1° |
| C21 | C20 | H20 | 120.0° | 120.1° |
| C20 | C21 | C22 | 120.3° | 120.2° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| C22 | C21 | H21 | 119.8° | 119.9° |
| C21 | C22 | C23 | 120.2° | 120.3° |
| C21 | C22 | H22 | 119.9° | 119.9° |
| C23 | C22 | H22 | 119.9° | 119.8° |
| C22 | C23 | C24 | 118.9° | 120.1° |
| C22 | C23 | C25 | 120.9° | 119.9° |
| C24 | C23 | C25 | 120.2° | 119.9° |
| C23 | C24 | H24 | 119.1° | 120.1° |
| C23 | C25 | H251 | 109.5° | 109.4° |
| C23 | C25 | H252 | 109.5° | 109.5° |
| C23 | C25 | H253 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.4° | 109.4° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| N27 | C28 | C29 | 112.6° | 119.8° |
| N27 | C28 | H28 | 123.7° | 120.1° |
| C29 | C28 | H28 | 123.7° | 120.1° |
| C28 | C29 | S30 | 111.7° | 101.5° |
| C28 | C29 | H29 | 124.1° | 129.3° |
| S30 | C29 | H29 | 124.1° | 129.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CY | CX | CZ | OX | 157.9° | 180.0° |
| CX | CY | N1 | C2 | 127.1° | 120.0° |
| CX | CY | N1 | HY | 114.8° | 120.0° |
| CX | CY | C2 | HY | 114.7° | 120.0° |
| CY | CX | CZ | N27 | 85.8° | 0.4° |
| CY | CX | CZ | S30 | 93.7° | 180.0° |
| CX | CY | N1 | C9 | 117.8° | 85.0° |
| CX | CY | N1 | HN1 | 62.2° | 94.9° |
| CX | CY | C2 | C3 | 175.8° | 175.0° |
| CX | CY | C2 | H21A | 58.5° | 65.0° |
| CX | CY | C2 | H22A | 64.2° | 55.0° |
| CZ | CX | CY | N1 | 64.9° | 165.0° |
| CZ | CX | CY | C2 | 170.7° | 75.0° |
| CZ | CX | CY | HY | 53.2° | 45.0° |
| CX | CZ | N27 | S30 | 179.5° | 179.7° |
| CX | CZ | N27 | C28 | 179.5° | 179.8° |
| CX | CZ | S30 | C29 | 179.5° | 180.0° |
| OX | CX | CY | N1 | 136.4° | 15.0° |
| OX | CX | CY | C2 | 11.9° | 105.0° |
| OX | CX | CY | HY | 105.6° | 135.0° |
| OX | CX | CZ | N27 | 116.3° | 179.7° |
| OX | CX | CZ | S30 | 64.2° | 0.1° |
| N1 | CY | C2 | HY | 118.5° | 120.0° |
| CY | N1 | C9 | HN1 | 180.0° | 179.9° |
| N1 | CY | C2 | C3 | 57.5° | 65.0° |
| N1 | CY | C2 | H21A | 174.8° | 55.1° |
| N1 | CY | C2 | H22A | 62.5° | 175.0° |
| CY | N1 | C9 | O10 | 0.4° | 0.1° |
| CY | N1 | C9 | C11 | 178.8° | 180.0° |
| C2 | CY | N1 | C9 | 115.1° | 155.0° |
| C2 | CY | N1 | HN1 | 64.9° | 25.1° |
| CY | C2 | C3 | H21A | 117.3° | 120.0° |
| CY | C2 | C3 | H22A | 120.0° | 120.0° |
| CY | C2 | H21A | H22A | 118.3° | 119.9° |
| CY | C2 | C3 | C4 | 159.3° | 180.0° |
| CY | C2 | C3 | H31 | 39.8° | 60.0° |
| CY | C2 | C3 | H32 | 80.7° | 60.0° |
| HY | CY | N1 | C9 | 3.0° | 35.1° |
| HY | CY | N1 | HN1 | 177.0° | 145.0° |
| HY | CY | C2 | C3 | 61.1° | 55.0° |
| HY | CY | C2 | H21A | 56.2° | 175.0° |
| HY | CY | C2 | H22A | 178.9° | 65.0° |
| CZ | N27 | C28 | C29 | 0.0° | 0.6° |
| CZ | N27 | C28 | H28 | 179.9° | 179.7° |
| N27 | CZ | S30 | C29 | 0.0° | 0.3° |
| S30 | CZ | N27 | C28 | 0.0° | 0.5° |
| CZ | S30 | C29 | C28 | 0.1° | 0.0° |
| CZ | S30 | C29 | H29 | 179.9° | 179.9° |
| N1 | C9 | O10 | C11 | 179.2° | 180.0° |
| N1 | C9 | C11 | N12 | 153.5° | 180.0° |
| N1 | C9 | C11 | H111 | 34.3° | 60.0° |
| N1 | C9 | C11 | H112 | 86.5° | 60.0° |
| HN1 | N1 | C9 | O10 | 179.6° | 180.0° |
| HN1 | N1 | C9 | C11 | 1.2° | 0.0° |
| C3 | C2 | H21A | H22A | 118.4° | 120.0° |
| C2 | C3 | C4 | H31 | 119.5° | 120.1° |
| C2 | C3 | C4 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 119.7° | 120.0° |
| C2 | C3 | C4 | N5 | 146.8° | 180.0° |
| C2 | C3 | C4 | H41 | 27.6° | 60.0° |
| C2 | C3 | C4 | H42 | 93.2° | 60.0° |
| H21A | C2 | C3 | C4 | 83.4° | 60.0° |
| H21A | C2 | C3 | H31 | 157.1° | 180.0° |
| H21A | C2 | C3 | H32 | 36.6° | 60.0° |
| H22A | C2 | C3 | C4 | 39.3° | 60.0° |
| H22A | C2 | C3 | H31 | 80.2° | 60.0° |
| H22A | C2 | C3 | H32 | 159.3° | 180.0° |
| C4 | C3 | H31 | H32 | 119.6° | 120.0° |
| C3 | C4 | N5 | H41 | 119.3° | 119.9° |
| C3 | C4 | N5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 119.6° | 120.0° |
| C3 | C4 | N5 | C6 | 179.6° | 180.0° |
| C3 | C4 | N5 | HN5 | 0.4° | 0.0° |
| H31 | C3 | C4 | N5 | 93.7° | 60.0° |
| H31 | C3 | C4 | H41 | 147.0° | 180.0° |
| H31 | C3 | C4 | H42 | 26.3° | 60.0° |
| H32 | C3 | C4 | N5 | 26.8° | 60.0° |
| H32 | C3 | C4 | H41 | 92.4° | 60.0° |
| H32 | C3 | C4 | H42 | 146.8° | NaN° |
| N5 | C4 | H41 | H42 | 119.5° | 120.1° |
| C4 | N5 | C6 | HN5 | 180.0° | 180.0° |
| C4 | N5 | C6 | N7 | 179.9° | 0.0° |
| C4 | N5 | C6 | N8 | 0.2° | 180.0° |
| H41 | C4 | N5 | C6 | 60.3° | 60.1° |
| H41 | C4 | N5 | HN5 | 119.7° | 120.0° |
| H42 | C4 | N5 | C6 | 60.4° | 60.0° |
| H42 | C4 | N5 | HN5 | 119.6° | 120.0° |
| N5 | C6 | N7 | N8 | 179.7° | 180.0° |
| N5 | C6 | N7 | HN71 | 0.0° | 180.0° |
| N5 | C6 | N7 | HN72 | 180.0° | 0.0° |
| N5 | C6 | N8 | HN8 | 0.2° | 180.0° |
| HN5 | N5 | C6 | N7 | 0.1° | 180.0° |
| HN5 | N5 | C6 | N8 | 179.8° | 0.0° |
| C6 | N7 | HN71 | HN72 | 180.0° | 180.0° |
| N7 | C6 | N8 | HN8 | 179.9° | 0.0° |
| N8 | C6 | N7 | HN71 | 179.7° | 0.0° |
| N8 | C6 | N7 | HN72 | 0.3° | 180.0° |
| O10 | C9 | C11 | N12 | 25.7° | 0.0° |
| O10 | C9 | C11 | H111 | 145.0° | 120.0° |
| O10 | C9 | C11 | H112 | 94.3° | 120.0° |
| C9 | C11 | N12 | H111 | 119.2° | 120.0° |
| C9 | C11 | N12 | H112 | 120.0° | 120.0° |
| C9 | C11 | H111 | H112 | 119.5° | 119.9° |
| C9 | C11 | N12 | C13 | 106.8° | 84.8° |
| C9 | C11 | N12 | C17 | 73.0° | 95.7° |
| N12 | C11 | H111 | H112 | 119.5° | 120.0° |
| C11 | N12 | C13 | C17 | 179.8° | 179.5° |
| C11 | N12 | C13 | N14 | 179.5° | 180.0° |
| C11 | N12 | C13 | C19 | 1.1° | 0.2° |
| C11 | N12 | C17 | C16 | 179.6° | 180.0° |
| C11 | N12 | C17 | O26 | 0.6° | 0.2° |
| H111 | C11 | N12 | C13 | 134.0° | 35.2° |
| H111 | C11 | N12 | C17 | 46.2° | 144.3° |
| H112 | C11 | N12 | C13 | 13.2° | 155.3° |
| H112 | C11 | N12 | C17 | 166.9° | 24.3° |
| N12 | C13 | N14 | C19 | 179.4° | 179.9° |
| N12 | C13 | N14 | C15 | 0.2° | 0.2° |
| C13 | N12 | C17 | C16 | 0.5° | 0.5° |
| C13 | N12 | C17 | O26 | 179.3° | 179.8° |
| N12 | C13 | C19 | C20 | 95.0° | 53.6° |
| N12 | C13 | C19 | C24 | 84.7° | 126.6° |
| C17 | N12 | C13 | N14 | 0.7° | 0.4° |
| C17 | N12 | C13 | C19 | 178.7° | 179.7° |
| N12 | C17 | C16 | C15 | 0.0° | 0.3° |
| N12 | C17 | C16 | O26 | 179.8° | 179.7° |
| N12 | C17 | C16 | N18 | 179.9° | 179.7° |
| C13 | N14 | C15 | C16 | 0.3° | 0.0° |
| C13 | N14 | C15 | H15 | 179.7° | 179.9° |
| N14 | C13 | C19 | C20 | 85.6° | 126.5° |
| N14 | C13 | C19 | C24 | 94.7° | 53.3° |
| C19 | C13 | N14 | C15 | 179.2° | 180.0° |
| C13 | C19 | C20 | C24 | 179.7° | 179.8° |
| C13 | C19 | C20 | C21 | 179.5° | 180.0° |
| C13 | C19 | C20 | H20 | 0.5° | 0.0° |
| C13 | C19 | C24 | C23 | 179.5° | 179.7° |
| C13 | C19 | C24 | H24 | 0.4° | 0.1° |
| N14 | C15 | C16 | H15 | 180.0° | 180.0° |
| N14 | C15 | C16 | C17 | 0.4° | 0.0° |
| N14 | C15 | C16 | N18 | 179.6° | 180.0° |
| C15 | C16 | C17 | N18 | 180.0° | 180.0° |
| C15 | C16 | C17 | O26 | 179.8° | 180.0° |
| C15 | C16 | N18 | H181 | 82.2° | 0.0° |
| C15 | C16 | N18 | H182 | 37.8° | 180.0° |
| H15 | C15 | C16 | C17 | 179.6° | 180.0° |
| H15 | C15 | C16 | N18 | 0.4° | 0.0° |
| C17 | C16 | N18 | H181 | 97.7° | 180.0° |
| C17 | C16 | N18 | H182 | 142.3° | 0.0° |
| N18 | C16 | C17 | O26 | 0.2° | 0.0° |
| C16 | N18 | H181 | H182 | 120.0° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C19 | C24 | C23 | 0.2° | 0.5° |
| C20 | C19 | C24 | H24 | 179.9° | 180.0° |
| C24 | C19 | C20 | C21 | 0.2° | 0.2° |
| C24 | C19 | C20 | H20 | 179.8° | 179.8° |
| C19 | C24 | C23 | C22 | 0.0° | 0.6° |
| C19 | C24 | C23 | H24 | 180.0° | 179.5° |
| C19 | C24 | C23 | C25 | 179.8° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| H20 | C20 | C21 | C22 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C21 | C22 | C23 | C25 | 179.7° | 180.0° |
| H21 | C21 | C22 | C23 | 179.9° | 180.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| C22 | C23 | C24 | C25 | 179.8° | 179.6° |
| C22 | C23 | C24 | H24 | 180.0° | 179.9° |
| C22 | C23 | C25 | H251 | 119.1° | 90.0° |
| C22 | C23 | C25 | H252 | 121.0° | 150.0° |
| C22 | C23 | C25 | H253 | 0.9° | 29.9° |
| H22 | C22 | C23 | C24 | 179.9° | 179.7° |
| H22 | C22 | C23 | C25 | 0.3° | 0.1° |
| C24 | C23 | C25 | H251 | 61.2° | 90.3° |
| C24 | C23 | C25 | H252 | 58.8° | 29.7° |
| C24 | C23 | C25 | H253 | 178.8° | 149.7° |
| C25 | C23 | C24 | H24 | 0.2° | 0.3° |
| C23 | C25 | H251 | H252 | 120.0° | 120.0° |
| C23 | C25 | H251 | H253 | 120.0° | 120.0° |
| C23 | C25 | H252 | H253 | 120.1° | 120.0° |
| H251 | C25 | H252 | H253 | 119.9° | 120.0° |
| N27 | C28 | C29 | H28 | 180.0° | 179.7° |
| N27 | C28 | C29 | S30 | 0.1° | 0.3° |
| N27 | C28 | C29 | H29 | 179.9° | 179.8° |
| C28 | C29 | S30 | H29 | 180.0° | 179.9° |
| H28 | C28 | C29 | S30 | 179.9° | 180.0° |
| H28 | C28 | C29 | H29 | 0.1° | 0.1° |
