77A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C11 | sing | 1.40Å | 1.42Å | |
| N1 | C2 | sing | 1.42Å | 1.38Å | |
| N1 | HN1 | sing | 1.02Å | 1.00Å | |
| C2 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | CL10 | sing | 1.72Å | 1.73Å | |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | sing | 1.40Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | O8 | sing | 1.36Å | 1.42Å | |
| O8 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C11 | O12 | doub | 1.23Å | 1.23Å | |
| C11 | N13 | sing | 1.41Å | 1.38Å | |
| N13 | C14 | sing | 1.40Å | 1.39Å | |
| N13 | HN13 | sing | 1.02Å | 1.00Å | |
| C14 | N15 | doub | 1.35Å | 1.42Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.45Å | Aromatic |
| N15 | C16 | sing | 1.35Å | 1.42Å | Aromatic |
| C16 | O20 | sing | 1.37Å | 1.42Å | |
| C16 | C17 | doub | 1.38Å | 1.47Å | Aromatic |
| C17 | N18 | sing | 1.35Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N18 | C19 | doub | 1.35Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | C25 | sing | 1.52Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | H21 | sing | 1.10Å | 1.10Å | |
| C22 | N23 | sing | 1.45Å | 1.49Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| N23 | C26 | sing | 1.47Å | 1.48Å | |
| N23 | C24 | sing | 1.47Å | 1.47Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.10Å | 1.10Å | |
| C25 | H253 | sing | 1.10Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N1 | C2 | 136.6° | 128.0° |
| C11 | N1 | HN1 | 111.7° | 116.0° |
| N1 | C11 | O12 | 121.9° | 125.3° |
| N1 | C11 | N13 | 119.7° | 109.9° |
| C2 | N1 | HN1 | 111.7° | 116.0° |
| N1 | C2 | C3 | 121.8° | 118.7° |
| N1 | C2 | C7 | 117.9° | 120.0° |
| C3 | C2 | C7 | 120.3° | 121.3° |
| C2 | C3 | C4 | 119.6° | 119.4° |
| C2 | C3 | H3 | 120.2° | 120.5° |
| C2 | C7 | C6 | 118.7° | 119.4° |
| C2 | C7 | O8 | 115.0° | 121.6° |
| C4 | C3 | H3 | 120.2° | 120.1° |
| C3 | C4 | CL10 | 118.2° | 120.1° |
| C3 | C4 | C5 | 121.7° | 120.0° |
| CL10 | C4 | C5 | 120.1° | 120.0° |
| C4 | C5 | C6 | 118.9° | 120.0° |
| C4 | C5 | H5 | 120.5° | 120.8° |
| C6 | C5 | H5 | 120.5° | 119.2° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C5 | C6 | H6 | 119.6° | 119.7° |
| C7 | C6 | H6 | 119.5° | 120.4° |
| C6 | C7 | O8 | 126.3° | 119.0° |
| C7 | O8 | C9 | 119.3° | 117.0° |
| O8 | C9 | H91 | 109.5° | 109.5° |
| O8 | C9 | H92 | 109.5° | 109.5° |
| O8 | C9 | H93 | 109.5° | 109.0° |
| H91 | C9 | H92 | 109.5° | 110.1° |
| H91 | C9 | H93 | 109.4° | 109.3° |
| H92 | C9 | H93 | 109.5° | 109.4° |
| O12 | C11 | N13 | 118.4° | 124.8° |
| C11 | N13 | C14 | 132.6° | 128.5° |
| C11 | N13 | HN13 | 113.7° | 115.1° |
| C14 | N13 | HN13 | 113.7° | 116.4° |
| N13 | C14 | N15 | 118.5° | 119.6° |
| N13 | C14 | C19 | 121.6° | 118.5° |
| N15 | C14 | C19 | 119.8° | 121.9° |
| C14 | N15 | C16 | 120.3° | 116.0° |
| C14 | C19 | N18 | 120.3° | 122.0° |
| C14 | C19 | H19 | 119.9° | 122.6° |
| N15 | C16 | O20 | 119.7° | 117.7° |
| N15 | C16 | C17 | 118.8° | 122.1° |
| O20 | C16 | C17 | 121.5° | 120.2° |
| C16 | O20 | C21 | 121.6° | 116.6° |
| C16 | C17 | N18 | 120.7° | 121.9° |
| C16 | C17 | H17 | 119.7° | 122.2° |
| N18 | C17 | H17 | 119.6° | 115.9° |
| C17 | N18 | C19 | 120.2° | 116.1° |
| N18 | C19 | H19 | 119.9° | 115.5° |
| O20 | C21 | C25 | 108.7° | 108.6° |
| O20 | C21 | C22 | 106.2° | 108.6° |
| O20 | C21 | H21 | 112.8° | 108.0° |
| C25 | C21 | C22 | 111.6° | 111.2° |
| C25 | C21 | H21 | 107.6° | 109.8° |
| C21 | C25 | H251 | 109.5° | 111.3° |
| C21 | C25 | H252 | 109.4° | 111.0° |
| C21 | C25 | H253 | 109.4° | 110.4° |
| C22 | C21 | H21 | 110.0° | 110.6° |
| C21 | C22 | N23 | 118.3° | 109.8° |
| C21 | C22 | H221 | 106.6° | 110.8° |
| C21 | C22 | H222 | 104.6° | 110.7° |
| N23 | C22 | H221 | 106.7° | 108.6° |
| N23 | C22 | H222 | 104.6° | 108.5° |
| C22 | N23 | C26 | 113.2° | 111.1° |
| C22 | N23 | C24 | 111.7° | 111.1° |
| H221 | C22 | H222 | 116.6° | 108.3° |
| C26 | N23 | C24 | 109.5° | 109.8° |
| N23 | C26 | H261 | 109.5° | 110.1° |
| N23 | C26 | H262 | 109.5° | 110.2° |
| N23 | C26 | H263 | 109.5° | 110.2° |
| N23 | C24 | H241 | 109.5° | 110.1° |
| N23 | C24 | H242 | 109.5° | 110.2° |
| N23 | C24 | H243 | 109.4° | 110.2° |
| H241 | C24 | H242 | 109.5° | 108.8° |
| H241 | C24 | H243 | 109.5° | 108.8° |
| H242 | C24 | H243 | 109.5° | 108.7° |
| H251 | C25 | H252 | 109.5° | 108.8° |
| H251 | C25 | H253 | 109.5° | 108.5° |
| H252 | C25 | H253 | 109.5° | 106.7° |
| H261 | C26 | H262 | 109.5° | 108.8° |
| H261 | C26 | H263 | 109.4° | 108.8° |
| H262 | C26 | H263 | 109.5° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N1 | C2 | HN1 | 180.0° | 179.9° |
| C11 | N1 | C2 | C3 | 18.7° | 0.1° |
| C11 | N1 | C2 | C7 | 161.2° | 180.0° |
| N1 | C11 | O12 | N13 | 180.0° | 179.9° |
| N1 | C11 | N13 | C14 | 0.2° | 180.0° |
| N1 | C11 | N13 | HN13 | 179.8° | 0.1° |
| N1 | C2 | C3 | C7 | 179.9° | 180.0° |
| N1 | C2 | C3 | C4 | 180.0° | 180.0° |
| N1 | C2 | C3 | H3 | 0.0° | 0.0° |
| N1 | C2 | C7 | C6 | 180.0° | 180.0° |
| N1 | C2 | C7 | O8 | 0.3° | 0.0° |
| C2 | N1 | C11 | O12 | 0.1° | 0.1° |
| C2 | N1 | C11 | N13 | 180.0° | 180.0° |
| HN1 | N1 | C2 | C3 | 161.3° | 180.0° |
| HN1 | N1 | C2 | C7 | 18.8° | 0.0° |
| HN1 | N1 | C11 | O12 | 179.9° | 180.0° |
| HN1 | N1 | C11 | N13 | 0.0° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | CL10 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C6 | 0.0° | 0.0° |
| C3 | C2 | C7 | O8 | 179.8° | 180.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C7 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C2 | C7 | C6 | O8 | 179.7° | 180.0° |
| C2 | C7 | C6 | H6 | 179.9° | 180.0° |
| C2 | C7 | O8 | C9 | 136.2° | 90.0° |
| C3 | C4 | CL10 | C5 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | CL10 | 0.1° | 0.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| CL10 | C4 | C5 | C6 | 179.9° | 180.0° |
| CL10 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | O8 | 179.8° | 180.0° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| C6 | C7 | O8 | C9 | 44.1° | 90.0° |
| H6 | C6 | C7 | O8 | 0.2° | 0.1° |
| C7 | O8 | C9 | H91 | 52.1° | 9.5° |
| C7 | O8 | C9 | H92 | 67.9° | 111.4° |
| C7 | O8 | C9 | H93 | 172.1° | 129.0° |
| O8 | C9 | H91 | H92 | 120.0° | 120.5° |
| O8 | C9 | H91 | H93 | 120.0° | 119.3° |
| O8 | C9 | H92 | H93 | 120.0° | 119.4° |
| H91 | C9 | H92 | H93 | 120.0° | 120.2° |
| O12 | C11 | N13 | C14 | 179.7° | 0.1° |
| O12 | C11 | N13 | HN13 | 0.3° | 180.0° |
| C11 | N13 | C14 | HN13 | 180.0° | 179.9° |
| C11 | N13 | C14 | N15 | 31.6° | 0.0° |
| C11 | N13 | C14 | C19 | 148.7° | 179.9° |
| N13 | C14 | N15 | C19 | 179.7° | 180.0° |
| N13 | C14 | N15 | C16 | 179.7° | 180.0° |
| N13 | C14 | C19 | N18 | 179.8° | 180.0° |
| N13 | C14 | C19 | H19 | 0.2° | 0.1° |
| HN13 | N13 | C14 | N15 | 148.4° | 179.9° |
| HN13 | N13 | C14 | C19 | 31.3° | 0.0° |
| C14 | N15 | C16 | O20 | 179.4° | 179.9° |
| C14 | N15 | C16 | C17 | 0.0° | 0.0° |
| N15 | C14 | C19 | N18 | 0.1° | 0.0° |
| N15 | C14 | C19 | H19 | 179.9° | 179.9° |
| C19 | C14 | N15 | C16 | 0.0° | 0.0° |
| C14 | C19 | N18 | C17 | 0.1° | 0.0° |
| C14 | C19 | N18 | H19 | 180.0° | 179.9° |
| N15 | C16 | O20 | C17 | 179.4° | 179.9° |
| N15 | C16 | C17 | N18 | 0.0° | 0.0° |
| N15 | C16 | C17 | H17 | 180.0° | 180.0° |
| N15 | C16 | O20 | C21 | 145.9° | 0.1° |
| O20 | C16 | C17 | N18 | 179.4° | 179.9° |
| O20 | C16 | C17 | H17 | 0.6° | 0.1° |
| C16 | O20 | C21 | C25 | 112.6° | 89.0° |
| C16 | O20 | C21 | C22 | 127.2° | 150.0° |
| C16 | O20 | C21 | H21 | 6.7° | 30.0° |
| C16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 0.1° | 0.0° |
| C17 | C16 | O20 | C21 | 34.7° | 180.0° |
| C17 | N18 | C19 | H19 | 179.8° | 179.9° |
| H17 | C17 | N18 | C19 | 179.9° | 180.0° |
| O20 | C21 | C25 | C22 | 116.8° | 119.5° |
| O20 | C21 | C25 | H21 | 122.5° | 117.8° |
| O20 | C21 | C22 | H21 | 122.4° | 118.3° |
| O20 | C21 | C22 | N23 | 120.7° | 60.5° |
| O20 | C21 | C22 | H221 | 119.3° | 179.5° |
| O20 | C21 | C22 | H222 | 4.8° | 59.3° |
| O20 | C21 | C25 | H251 | 168.5° | 56.0° |
| O20 | C21 | C25 | H252 | 48.5° | 65.4° |
| O20 | C21 | C25 | H253 | 71.6° | 176.6° |
| C25 | C21 | C22 | H21 | 119.3° | 122.2° |
| C25 | C21 | C22 | N23 | 121.0° | 180.0° |
| C25 | C21 | C22 | H221 | 1.0° | 60.1° |
| C25 | C21 | C22 | H222 | 123.1° | 60.1° |
| C21 | C25 | H251 | H252 | 120.0° | 122.6° |
| C21 | C25 | H251 | H253 | 120.0° | 121.7° |
| C21 | C25 | H252 | H253 | 120.0° | 120.3° |
| C21 | C22 | N23 | H221 | 120.0° | 121.3° |
| C21 | C22 | N23 | H222 | 115.9° | 121.2° |
| C21 | C22 | H221 | H222 | 116.3° | 121.6° |
| C21 | C22 | N23 | C26 | 43.3° | 58.8° |
| C21 | C22 | N23 | C24 | 80.8° | 178.7° |
| C22 | C21 | C25 | H251 | 74.8° | 175.5° |
| C22 | C21 | C25 | H252 | 165.2° | 54.1° |
| C22 | C21 | C25 | H253 | 45.2° | 63.9° |
| H21 | C21 | C22 | N23 | 1.7° | 57.8° |
| H21 | C21 | C22 | H221 | 118.4° | 62.2° |
| H21 | C21 | C22 | H222 | 117.5° | 177.6° |
| H21 | C21 | C25 | H251 | 46.0° | 61.8° |
| H21 | C21 | C25 | H252 | 74.0° | 176.8° |
| H21 | C21 | C25 | H253 | 166.0° | 58.7° |
| N23 | C22 | H221 | H222 | 116.4° | 117.7° |
| C22 | N23 | C26 | C24 | 125.3° | 123.3° |
| C22 | N23 | C24 | H241 | 47.6° | 81.7° |
| C22 | N23 | C24 | H242 | 167.6° | 158.3° |
| C22 | N23 | C24 | H243 | 72.4° | 38.3° |
| C22 | N23 | C26 | H261 | 145.3° | 107.3° |
| C22 | N23 | C26 | H262 | 94.7° | 12.7° |
| C22 | N23 | C26 | H263 | 25.3° | 132.7° |
| H221 | C22 | N23 | C26 | 163.3° | 62.5° |
| H221 | C22 | N23 | C24 | 39.2° | 60.0° |
| H222 | C22 | N23 | C26 | 72.6° | 180.0° |
| H222 | C22 | N23 | C24 | 163.3° | 57.5° |
| C26 | N23 | C24 | H241 | 173.8° | 41.6° |
| C26 | N23 | C24 | H242 | 66.2° | 78.4° |
| C26 | N23 | C24 | H243 | 53.8° | 161.6° |
| N23 | C26 | H261 | H262 | 120.0° | 120.8° |
| N23 | C26 | H261 | H263 | 120.0° | 120.9° |
| N23 | C26 | H262 | H263 | 120.0° | 120.9° |
| N23 | C24 | H241 | H242 | 120.0° | 120.9° |
| N23 | C24 | H241 | H243 | 120.0° | 120.9° |
| N23 | C24 | H242 | H243 | 120.0° | 120.9° |
| C24 | N23 | C26 | H261 | 20.0° | 16.0° |
| C24 | N23 | C26 | H262 | 140.0° | 136.0° |
| C24 | N23 | C26 | H263 | 100.0° | 104.1° |
| H241 | C24 | H242 | H243 | 120.0° | 118.3° |
| H251 | C25 | H252 | H253 | 120.0° | 116.8° |
| H261 | C26 | H262 | H263 | 120.0° | 118.3° |
