A1D8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C11 | trip | 1.14Å | 1.13Å | |
| C11 | C09 | sing | 1.43Å | 1.53Å | |
| C09 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | O04 | sing | 1.36Å | 1.41Å | |
| C06 | C13 | sing | 1.51Å | 1.52Å | |
| O04 | C03 | sing | 1.43Å | 1.41Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| F16 | C13 | sing | 1.40Å | 1.36Å | |
| C13 | F15 | sing | 1.40Å | 1.36Å | |
| C13 | F14 | sing | 1.40Å | 1.36Å | |
| N32 | C31 | trip | 1.14Å | 1.13Å | |
| C31 | C02 | sing | 1.47Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | N17 | sing | 1.46Å | 1.26Å | |
| N17 | C18 | sing | 1.35Å | 1.46Å | |
| C18 | O19 | doub | 1.22Å | 1.18Å | |
| C18 | C20 | sing | 1.48Å | 1.53Å | |
| C30 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C30 | C29 | sing | 1.37Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C29 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.37Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | S24 | sing | 1.76Å | 1.82Å | |
| S24 | C25 | sing | 1.81Å | 1.81Å | |
| F28 | C25 | sing | 1.40Å | 1.36Å | |
| C25 | F27 | sing | 1.40Å | 1.36Å | |
| C25 | F26 | sing | 1.40Å | 1.36Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N17 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C11 | C09 | 180.0° | 179.9° |
| C11 | C09 | C08 | 120.1° | 120.2° |
| C11 | C09 | C10 | 119.7° | 120.1° |
| C08 | C09 | C10 | 120.2° | 119.7° |
| C09 | C08 | C07 | 119.8° | 120.0° |
| C09 | C08 | H081 | 120.1° | 120.0° |
| C09 | C10 | C05 | 120.6° | 119.8° |
| C09 | C10 | H101 | 119.7° | 120.1° |
| C08 | C07 | C06 | 120.1° | 120.2° |
| C08 | C07 | H071 | 119.9° | 119.9° |
| C07 | C08 | H081 | 120.1° | 120.0° |
| C10 | C05 | C06 | 119.0° | 120.0° |
| C10 | C05 | O04 | 121.6° | 120.0° |
| C05 | C10 | H101 | 119.7° | 120.1° |
| C07 | C06 | C05 | 120.4° | 120.3° |
| C07 | C06 | C13 | 119.1° | 119.9° |
| C06 | C07 | H071 | 120.0° | 119.9° |
| C06 | C05 | O04 | 119.4° | 120.0° |
| C05 | C06 | C13 | 120.5° | 119.9° |
| C05 | O04 | C03 | 119.2° | 117.0° |
| C06 | C13 | F16 | 109.3° | 109.5° |
| C06 | C13 | F15 | 109.6° | 109.4° |
| C06 | C13 | F14 | 109.8° | 109.4° |
| O04 | C03 | C02 | 110.3° | 109.5° |
| O04 | C03 | H032 | 109.2° | 109.4° |
| O04 | C03 | H031 | 109.3° | 109.5° |
| C03 | C02 | C31 | 96.2° | 109.5° |
| C03 | C02 | C01 | 120.1° | 109.5° |
| C03 | C02 | N17 | 115.4° | 109.5° |
| C02 | C03 | H032 | 109.3° | 109.5° |
| C02 | C03 | H031 | 109.3° | 109.5° |
| F16 | C13 | F15 | 109.2° | 109.6° |
| F16 | C13 | F14 | 109.2° | 109.5° |
| F15 | C13 | F14 | 109.8° | 109.4° |
| N32 | C31 | C02 | 179.9° | 180.0° |
| C31 | C02 | C01 | 97.6° | 109.5° |
| C31 | C02 | N17 | 106.7° | 109.5° |
| C01 | C02 | N17 | 115.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | N17 | C18 | 123.0° | 120.0° |
| C02 | N17 | H1 | 118.5° | 120.0° |
| N17 | C18 | O19 | 121.7° | 120.0° |
| N17 | C18 | C20 | 118.8° | 120.0° |
| C18 | N17 | H1 | 118.5° | 120.0° |
| O19 | C18 | C20 | 119.5° | 120.0° |
| C18 | C20 | C30 | 119.1° | 120.1° |
| C18 | C20 | C21 | 120.6° | 120.0° |
| C20 | C30 | C29 | 119.9° | 119.9° |
| C30 | C20 | C21 | 120.3° | 119.9° |
| C20 | C30 | H301 | 120.0° | 120.1° |
| C30 | C29 | C23 | 120.0° | 120.1° |
| C30 | C29 | H291 | 120.0° | 120.0° |
| C29 | C30 | H301 | 120.0° | 120.0° |
| C20 | C21 | C22 | 119.8° | 119.9° |
| C20 | C21 | H211 | 120.1° | 120.1° |
| C29 | C23 | C22 | 120.1° | 120.1° |
| C29 | C23 | S24 | 119.5° | 120.0° |
| C23 | C29 | H291 | 120.0° | 119.9° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C22 | C21 | H211 | 120.1° | 120.0° |
| C21 | C22 | H221 | 120.0° | 120.0° |
| C22 | C23 | S24 | 120.4° | 119.9° |
| C23 | C22 | H221 | 120.1° | 120.0° |
| C23 | S24 | C25 | 109.6° | 103.0° |
| S24 | C25 | F28 | 109.6° | 109.5° |
| S24 | C25 | F27 | 109.0° | 109.4° |
| S24 | C25 | F26 | 109.5° | 109.5° |
| F28 | C25 | F27 | 109.8° | 109.4° |
| F28 | C25 | F26 | 109.4° | 109.5° |
| F27 | C25 | F26 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C11 | C09 | C08 | 39.5° | 63.0° |
| N12 | C11 | C09 | C10 | 140.3° | 116.5° |
| C11 | C09 | C08 | C10 | 179.8° | 179.5° |
| C11 | C09 | C08 | C07 | 179.9° | 179.9° |
| C11 | C09 | C10 | C05 | 179.6° | 179.9° |
| C11 | C09 | C10 | H101 | 0.4° | 0.2° |
| C11 | C09 | C08 | H081 | 0.1° | 0.3° |
| C09 | C08 | C07 | H081 | 180.0° | 179.7° |
| C08 | C09 | C10 | C05 | 0.6° | 0.6° |
| C09 | C08 | C07 | C06 | 0.0° | 0.3° |
| C08 | C09 | C10 | H101 | 179.4° | 179.7° |
| C09 | C08 | C07 | H071 | 180.0° | 179.7° |
| C10 | C09 | C08 | C07 | 0.3° | 0.6° |
| C09 | C10 | C05 | H101 | 180.0° | 179.7° |
| C09 | C10 | C05 | C06 | 0.7° | 0.3° |
| C09 | C10 | C05 | O04 | 179.8° | 179.8° |
| C10 | C09 | C08 | H081 | 179.7° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.1° |
| C08 | C07 | C06 | C13 | 179.7° | 179.9° |
| C10 | C05 | C06 | C07 | 0.4° | 0.1° |
| C10 | C05 | C06 | O04 | 179.2° | 179.9° |
| C10 | C05 | C06 | C13 | 179.4° | 179.9° |
| C10 | C05 | O04 | C03 | 35.3° | 0.0° |
| C07 | C06 | C05 | C13 | 179.9° | 180.0° |
| C07 | C06 | C05 | O04 | 179.6° | 180.0° |
| C07 | C06 | C13 | F16 | 13.9° | 120.0° |
| C07 | C06 | C13 | F15 | 133.5° | 0.1° |
| C07 | C06 | C13 | F14 | 105.8° | 120.0° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C06 | C05 | O04 | C03 | 145.6° | 179.9° |
| C05 | C06 | C13 | F16 | 166.0° | 60.0° |
| C05 | C06 | C13 | F15 | 46.3° | 179.9° |
| C05 | C06 | C13 | F14 | 74.3° | 60.0° |
| C06 | C05 | C10 | H101 | 179.3° | 180.0° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| O04 | C05 | C06 | C13 | 0.3° | 0.0° |
| C05 | O04 | C03 | C02 | 114.8° | 180.0° |
| O04 | C05 | C10 | H101 | 0.2° | 0.0° |
| C05 | O04 | C03 | H032 | 5.3° | 60.0° |
| C05 | O04 | C03 | H031 | 125.0° | 60.0° |
| C06 | C13 | F16 | F15 | 119.9° | 120.0° |
| C06 | C13 | F16 | F14 | 120.1° | 120.0° |
| C06 | C13 | F15 | F14 | 120.7° | 119.9° |
| C13 | C06 | C07 | H071 | 0.2° | 0.0° |
| O04 | C03 | C02 | H032 | 120.1° | 120.0° |
| O04 | C03 | C02 | H031 | 120.2° | 120.0° |
| O04 | C03 | C02 | C31 | 79.8° | 60.0° |
| O04 | C03 | C02 | C01 | 177.7° | 60.0° |
| O04 | C03 | C02 | N17 | 32.1° | 180.0° |
| O04 | C03 | H032 | H031 | 119.6° | 120.0° |
| C03 | C02 | C31 | N32 | 16.8° | 165.8° |
| C03 | C02 | C31 | C01 | 121.5° | 120.0° |
| C03 | C02 | C31 | N17 | 118.9° | 120.0° |
| C03 | C02 | C01 | N17 | 145.6° | 120.0° |
| C03 | C02 | N17 | C18 | 162.4° | 180.0° |
| C03 | C02 | C01 | H012 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C02 | C03 | H032 | H031 | 119.6° | 120.0° |
| C03 | C02 | N17 | H1 | 17.6° | 0.0° |
| F16 | C13 | F15 | F14 | 119.7° | 120.0° |
| N32 | C31 | C02 | C01 | 104.8° | 45.8° |
| N32 | C31 | C02 | N17 | 135.7° | 74.2° |
| C31 | C02 | C01 | N17 | 112.6° | 120.0° |
| C31 | C02 | N17 | C18 | 56.9° | 60.1° |
| C31 | C02 | C01 | H012 | 78.3° | 60.0° |
| C31 | C02 | C01 | H011 | 41.7° | 60.0° |
| C31 | C02 | C01 | H013 | 161.7° | 180.0° |
| C31 | C02 | C03 | H032 | 40.3° | 60.0° |
| C31 | C02 | C03 | H031 | 160.1° | 180.0° |
| C31 | C02 | N17 | H1 | 123.1° | 120.0° |
| C01 | C02 | N17 | C18 | 50.3° | 60.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 62.1° | 180.0° |
| C01 | C02 | C03 | H031 | 57.6° | 60.0° |
| C01 | C02 | N17 | H1 | 129.7° | 120.0° |
| C02 | N17 | C18 | H1 | 180.0° | 179.9° |
| C02 | N17 | C18 | O19 | 0.0° | 0.1° |
| C02 | N17 | C18 | C20 | 179.7° | 180.0° |
| N17 | C02 | C01 | H012 | 34.3° | 60.0° |
| N17 | C02 | C01 | H011 | 154.4° | 180.0° |
| N17 | C02 | C01 | H013 | 85.7° | 60.0° |
| N17 | C02 | C03 | H032 | 152.2° | 60.0° |
| N17 | C02 | C03 | H031 | 88.1° | 60.0° |
| N17 | C18 | O19 | C20 | 179.7° | 179.9° |
| N17 | C18 | C20 | C30 | 22.3° | 0.2° |
| N17 | C18 | C20 | C21 | 158.2° | 179.9° |
| O19 | C18 | C20 | C30 | 157.4° | 179.7° |
| O19 | C18 | C20 | C21 | 22.1° | 0.0° |
| O19 | C18 | N17 | H1 | 180.0° | 180.0° |
| C18 | C20 | C30 | C21 | 179.5° | 179.7° |
| C18 | C20 | C30 | C29 | 179.8° | 179.8° |
| C18 | C20 | C21 | C22 | 180.0° | 180.0° |
| C18 | C20 | C21 | H211 | 0.0° | 0.0° |
| C18 | C20 | C30 | H301 | 0.1° | 0.2° |
| C20 | C18 | N17 | H1 | 0.2° | 0.1° |
| C20 | C30 | C29 | H301 | 180.0° | 179.5° |
| C20 | C30 | C29 | C23 | NaN° | 0.5° |
| C30 | C20 | C21 | C22 | 0.4° | 0.3° |
| C30 | C20 | C21 | H211 | 179.5° | 179.8° |
| C20 | C30 | C29 | H291 | 180.0° | 179.8° |
| C29 | C30 | C20 | C21 | 0.3° | 0.5° |
| C30 | C29 | C23 | H291 | 180.0° | 179.7° |
| C30 | C29 | C23 | C22 | 0.2° | 0.3° |
| C30 | C29 | C23 | S24 | 179.9° | 179.7° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C20 | C21 | C22 | H221 | 179.7° | 180.0° |
| C21 | C20 | C30 | H301 | 179.7° | 180.0° |
| C29 | C23 | C22 | C21 | 0.0° | 0.0° |
| C29 | C23 | C22 | S24 | 180.0° | 180.0° |
| C29 | C23 | S24 | C25 | 123.2° | 0.0° |
| C29 | C23 | C22 | H221 | 180.0° | 180.0° |
| C23 | C29 | C30 | H301 | 180.0° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | S24 | 180.0° | 180.0° |
| C22 | C23 | S24 | C25 | 56.8° | 180.0° |
| C23 | C22 | C21 | H211 | 179.7° | 180.0° |
| C22 | C23 | C29 | H291 | 179.9° | 180.0° |
| C23 | S24 | C25 | F28 | 36.8° | 60.0° |
| C23 | S24 | C25 | F27 | 83.4° | 60.0° |
| C23 | S24 | C25 | F26 | 156.9° | 180.0° |
| S24 | C23 | C22 | H221 | 0.0° | 0.0° |
| S24 | C23 | C29 | H291 | 0.1° | 0.0° |
| S24 | C25 | F28 | F27 | 119.7° | 120.0° |
| S24 | C25 | F28 | F26 | 120.1° | 120.0° |
| S24 | C25 | F27 | F26 | 119.8° | 120.0° |
| F28 | C25 | F27 | F26 | 120.2° | 120.0° |
| H211 | C21 | C22 | H221 | 0.3° | 0.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.1° |
| H071 | C07 | C08 | H081 | 0.0° | 0.0° |
| H291 | C29 | C30 | H301 | 0.0° | 0.2° |
