A11
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C2 | sing | 1.74Å | 1.73Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | N5 | sing | 1.32Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N5 | C6 | doub | 1.32Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N8 | sing | 1.39Å | 1.37Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N8 | C9 | sing | 1.47Å | 1.45Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | C14 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | N12 | sing | 1.47Å | 1.48Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | C15 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | O16 | doub | 1.21Å | 1.27Å | |
| C15 | O17 | sing | 1.35Å | 1.34Å | |
| O17 | C18 | sing | 1.45Å | 1.41Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C2 | C3 | 119.1° | 120.8° |
| CL | C2 | C7 | 119.7° | 120.8° |
| C3 | C2 | C7 | 121.1° | 118.5° |
| C2 | C3 | C4 | 119.3° | 119.3° |
| C2 | C3 | H3 | 120.3° | 120.3° |
| C2 | C7 | C6 | 119.6° | 119.1° |
| C2 | C7 | H7 | 120.2° | 120.5° |
| C4 | C3 | H3 | 120.3° | 120.4° |
| C3 | C4 | N5 | 119.9° | 120.9° |
| C3 | C4 | H4 | 120.0° | 119.5° |
| N5 | C4 | H4 | 120.1° | 119.6° |
| C4 | N5 | C6 | 120.1° | 121.7° |
| N5 | C6 | C7 | 119.9° | 120.6° |
| N5 | C6 | N8 | 117.9° | 119.7° |
| C7 | C6 | N8 | 122.2° | 119.7° |
| C6 | C7 | H7 | 120.2° | 120.5° |
| C6 | N8 | C9 | 126.2° | 120.0° |
| C6 | N8 | HN8 | 116.9° | 120.0° |
| C9 | N8 | HN8 | 116.9° | 120.0° |
| N8 | C9 | C10 | 108.0° | 109.5° |
| N8 | C9 | C14 | 108.6° | 109.4° |
| N8 | C9 | H9 | 110.5° | 109.4° |
| C10 | C9 | C14 | 108.0° | 109.6° |
| C10 | C9 | H9 | 111.1° | 109.5° |
| C9 | C10 | C11 | 112.7° | 109.2° |
| C9 | C10 | H101 | 107.7° | 109.5° |
| C9 | C10 | H102 | 108.4° | 109.5° |
| C14 | C9 | H9 | 110.6° | 109.5° |
| C9 | C14 | C13 | 112.2° | 109.3° |
| C9 | C14 | H141 | 108.0° | 109.5° |
| C9 | C14 | H142 | 108.6° | 109.5° |
| C11 | C10 | H101 | 107.7° | 109.6° |
| C11 | C10 | H102 | 108.4° | 109.4° |
| C10 | C11 | N12 | 109.5° | 108.5° |
| C10 | C11 | H111 | 109.5° | 109.6° |
| C10 | C11 | H112 | 109.5° | 109.6° |
| H101 | C10 | H102 | 112.0° | 109.5° |
| N12 | C11 | H111 | 109.4° | 109.9° |
| N12 | C11 | H112 | 109.5° | 109.6° |
| C11 | N12 | C13 | 112.3° | 118.7° |
| C11 | N12 | C15 | 125.1° | 120.6° |
| H111 | C11 | H112 | 109.5° | 109.7° |
| C13 | N12 | C15 | 122.6° | 120.7° |
| N12 | C13 | C14 | 110.4° | 108.8° |
| N12 | C13 | H131 | 108.9° | 109.6° |
| N12 | C13 | H132 | 109.2° | 109.6° |
| N12 | C15 | O16 | 119.8° | 120.0° |
| N12 | C15 | O17 | 114.7° | 120.0° |
| C14 | C13 | H131 | 108.9° | 109.5° |
| C14 | C13 | H132 | 109.2° | 109.6° |
| C13 | C14 | H141 | 107.9° | 109.5° |
| C13 | C14 | H142 | 108.6° | 109.5° |
| H131 | C13 | H132 | 110.2° | 109.7° |
| H141 | C14 | H142 | 111.6° | 109.5° |
| O16 | C15 | O17 | 125.5° | 120.1° |
| C15 | O17 | C18 | 119.0° | 119.9° |
| O17 | C18 | C19 | 105.6° | 109.4° |
| O17 | C18 | H181 | 111.6° | 109.5° |
| O17 | C18 | H182 | 110.8° | 109.5° |
| C19 | C18 | H181 | 111.6° | 109.5° |
| C19 | C18 | H182 | 110.8° | 109.5° |
| C18 | C19 | H191 | 109.4° | 109.5° |
| C18 | C19 | H192 | 109.4° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| H181 | C18 | H182 | 106.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C2 | C3 | C7 | 179.7° | 180.0° |
| CL | C2 | C3 | C4 | 180.0° | 180.0° |
| CL | C2 | C3 | H3 | 0.0° | 0.1° |
| CL | C2 | C7 | C6 | 179.9° | 179.9° |
| CL | C2 | C7 | H7 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.2° | 0.0° |
| C3 | C2 | C7 | H7 | 179.9° | 180.0° |
| C7 | C2 | C3 | C4 | 0.3° | 0.0° |
| C7 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C7 | C6 | N5 | 0.2° | 0.2° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C2 | C7 | C6 | N8 | 179.0° | 180.0° |
| C3 | C4 | N5 | H4 | 180.0° | 179.7° |
| C3 | C4 | N5 | C6 | 0.3° | 0.5° |
| H3 | C3 | C4 | N5 | 179.9° | 179.8° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | N5 | C6 | C7 | 0.5° | 0.5° |
| C4 | N5 | C6 | N8 | 178.8° | 179.8° |
| H4 | C4 | N5 | C6 | 179.7° | 179.8° |
| N5 | C6 | C7 | N8 | 179.2° | 179.8° |
| N5 | C6 | C7 | H7 | 179.8° | 179.8° |
| N5 | C6 | N8 | C9 | 178.5° | 179.7° |
| N5 | C6 | N8 | HN8 | 1.5° | 0.3° |
| C7 | C6 | N8 | C9 | 0.8° | 0.0° |
| C7 | C6 | N8 | HN8 | 179.2° | 180.0° |
| N8 | C6 | C7 | H7 | 1.0° | 0.0° |
| C6 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C6 | N8 | C9 | C10 | 78.4° | 84.9° |
| C6 | N8 | C9 | C14 | 164.7° | 155.0° |
| C6 | N8 | C9 | H9 | 43.3° | 35.0° |
| N8 | C9 | C10 | C14 | 117.2° | 120.0° |
| N8 | C9 | C10 | H9 | 121.3° | 119.9° |
| N8 | C9 | C14 | H9 | 121.4° | 119.9° |
| N8 | C9 | C10 | C11 | 64.2° | 178.5° |
| N8 | C9 | C10 | H101 | 54.5° | 61.4° |
| N8 | C9 | C10 | H102 | 175.8° | 58.7° |
| N8 | C9 | C14 | C13 | 62.8° | 178.6° |
| N8 | C9 | C14 | H141 | 178.4° | 61.5° |
| N8 | C9 | C14 | H142 | 57.2° | 58.6° |
| HN8 | N8 | C9 | C10 | 101.6° | 95.1° |
| HN8 | N8 | C9 | C14 | 15.3° | 25.0° |
| HN8 | N8 | C9 | H9 | 136.7° | 145.0° |
| C10 | C9 | C14 | H9 | 121.7° | 120.0° |
| C9 | C10 | C11 | H101 | 118.6° | 120.0° |
| C9 | C10 | C11 | H102 | 120.0° | 119.9° |
| C9 | C10 | H101 | H102 | 119.1° | 120.1° |
| C9 | C10 | C11 | N12 | 55.2° | 54.8° |
| C9 | C10 | C11 | H111 | 64.8° | 65.1° |
| C9 | C10 | C11 | H112 | 175.2° | 174.4° |
| C10 | C9 | C14 | C13 | 54.1° | 61.3° |
| C10 | C9 | C14 | H141 | 64.7° | 58.6° |
| C10 | C9 | C14 | H142 | 174.1° | 178.7° |
| C14 | C9 | C10 | C11 | 53.1° | 61.5° |
| C14 | C9 | C10 | H101 | 171.7° | 58.6° |
| C14 | C9 | C10 | H102 | 66.9° | 178.7° |
| C9 | C14 | C13 | N12 | 58.3° | 54.6° |
| C9 | C14 | C13 | H141 | 118.9° | 119.9° |
| C9 | C14 | C13 | H142 | 120.0° | 120.0° |
| C9 | C14 | C13 | H131 | 61.3° | 174.4° |
| C9 | C14 | C13 | H132 | 178.4° | 65.2° |
| C9 | C14 | H141 | H142 | 119.3° | 120.1° |
| H9 | C9 | C10 | C11 | 174.5° | 58.6° |
| H9 | C9 | C10 | H101 | 66.9° | 178.7° |
| H9 | C9 | C10 | H102 | 54.5° | 61.2° |
| H9 | C9 | C14 | C13 | 175.8° | 58.7° |
| H9 | C9 | C14 | H141 | 57.0° | 178.6° |
| H9 | C9 | C14 | H142 | 64.1° | 61.3° |
| C11 | C10 | H101 | H102 | 119.1° | 120.1° |
| C10 | C11 | N12 | H111 | 120.0° | 119.8° |
| C10 | C11 | N12 | H112 | 120.0° | 119.6° |
| C10 | C11 | H111 | H112 | 120.0° | 120.4° |
| C10 | C11 | N12 | C13 | 58.0° | 53.9° |
| C10 | C11 | N12 | C15 | 121.8° | 126.4° |
| H101 | C10 | C11 | N12 | 173.8° | 65.2° |
| H101 | C10 | C11 | H111 | 53.8° | 174.8° |
| H101 | C10 | C11 | H112 | 66.2° | 54.4° |
| H102 | C10 | C11 | N12 | 64.8° | 174.7° |
| H102 | C10 | C11 | H111 | 175.2° | 54.7° |
| H102 | C10 | C11 | H112 | 55.2° | 65.7° |
| N12 | C11 | H111 | H112 | 120.0° | 120.5° |
| C11 | N12 | C13 | C15 | 179.9° | 179.7° |
| C11 | N12 | C13 | C14 | 59.9° | 53.9° |
| C11 | N12 | C13 | H131 | 59.7° | 173.6° |
| C11 | N12 | C13 | H132 | 179.9° | 65.9° |
| C11 | N12 | C15 | O16 | 0.1° | 179.8° |
| C11 | N12 | C15 | O17 | 180.0° | 0.3° |
| H111 | C11 | N12 | C13 | 62.0° | 65.9° |
| H111 | C11 | N12 | C15 | 118.2° | 113.8° |
| H112 | C11 | N12 | C13 | 178.0° | 173.5° |
| H112 | C11 | N12 | C15 | 1.9° | 6.8° |
| N12 | C13 | C14 | H131 | 119.6° | 119.7° |
| N12 | C13 | C14 | H132 | 120.0° | 119.8° |
| N12 | C13 | H131 | H132 | 119.8° | 120.4° |
| N12 | C13 | C14 | H141 | 60.5° | 65.3° |
| N12 | C13 | C14 | H142 | 178.3° | 174.6° |
| C13 | N12 | C15 | O16 | 179.9° | 0.1° |
| C13 | N12 | C15 | O17 | 0.1° | 180.0° |
| C15 | N12 | C13 | C14 | 120.0° | 126.4° |
| C15 | N12 | C13 | H131 | 120.4° | 6.7° |
| C15 | N12 | C13 | H132 | 0.0° | 113.8° |
| N12 | C15 | O16 | O17 | 180.0° | 179.9° |
| N12 | C15 | O17 | C18 | 180.0° | 180.0° |
| C14 | C13 | H131 | H132 | 119.7° | 120.4° |
| C13 | C14 | H141 | H142 | 119.2° | 120.1° |
| H131 | C13 | C14 | H141 | 179.9° | 54.5° |
| H131 | C13 | C14 | H142 | 58.7° | 65.6° |
| H132 | C13 | C14 | H141 | 59.5° | 174.9° |
| H132 | C13 | C14 | H142 | 61.6° | 54.8° |
| O16 | C15 | O17 | C18 | 0.0° | 0.1° |
| C15 | O17 | C18 | C19 | 160.1° | 179.9° |
| C15 | O17 | C18 | H181 | 78.4° | 60.0° |
| C15 | O17 | C18 | H182 | 40.1° | 60.0° |
| O17 | C18 | C19 | H181 | 121.5° | 120.0° |
| O17 | C18 | C19 | H182 | 120.0° | 119.9° |
| O17 | C18 | H181 | H182 | 121.0° | 120.0° |
| O17 | C18 | C19 | H191 | 36.5° | 60.0° |
| O17 | C18 | C19 | H192 | 83.6° | 180.0° |
| O17 | C18 | C19 | H193 | 156.4° | 60.1° |
| C19 | C18 | H181 | H182 | 121.0° | 120.0° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C18 | C19 | H192 | H193 | 120.0° | 119.9° |
| H181 | C18 | C19 | H191 | 157.9° | NaN° |
| H181 | C18 | C19 | H192 | 37.9° | 60.0° |
| H181 | C18 | C19 | H193 | 82.1° | 60.0° |
| H182 | C18 | C19 | H191 | 83.5° | 60.0° |
| H182 | C18 | C19 | H192 | 156.4° | 60.1° |
| H182 | C18 | C19 | H193 | 36.4° | 180.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
