A1AN8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.55Å | 1.26Å | |
| C03 | C04 | sing | 1.55Å | 1.54Å | |
| C02 | N01 | sing | 1.47Å | 1.46Å | |
| C02 | C19 | sing | 1.54Å | 1.62Å | |
| C04 | N05 | sing | 1.49Å | 1.51Å | |
| C19 | N05 | sing | 1.48Å | 1.28Å | |
| N05 | C06 | sing | 1.47Å | 1.21Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| O08 | C07 | sing | 1.43Å | 1.40Å | |
| C07 | C09 | sing | 1.53Å | 1.54Å | |
| C09 | O10 | sing | 1.43Å | 1.40Å | |
| O10 | C11 | sing | 1.36Å | 1.41Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | CL14 | sing | 1.74Å | 1.79Å | |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.79Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 106.6° | 102.9° |
| C03 | C02 | N01 | 110.1° | 110.3° |
| C03 | C02 | C19 | 107.7° | 105.1° |
| C03 | C02 | H021 | 112.6° | 110.3° |
| C02 | C03 | H032 | 110.2° | 110.7° |
| C02 | C03 | H031 | 110.2° | 110.7° |
| C03 | C04 | N05 | 104.1° | 103.2° |
| C04 | C03 | H032 | 110.2° | 110.7° |
| C04 | C03 | H031 | 110.1° | 110.7° |
| C03 | C04 | H042 | 110.8° | 110.7° |
| C03 | C04 | H041 | 110.8° | 110.6° |
| N01 | C02 | C19 | 109.6° | 110.4° |
| N01 | C02 | H021 | 109.4° | 110.3° |
| C02 | N01 | H1 | 109.5° | 111.0° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| C02 | C19 | N05 | 105.0° | 107.1° |
| C19 | C02 | H021 | 107.4° | 110.3° |
| C02 | C19 | H192 | 110.6° | 109.9° |
| C02 | C19 | H191 | 110.6° | 109.9° |
| C04 | N05 | C19 | 103.6° | 105.8° |
| C04 | N05 | C06 | 110.9° | 111.0° |
| N05 | C04 | H042 | 110.8° | 110.7° |
| N05 | C04 | H041 | 110.8° | 110.7° |
| C19 | N05 | C06 | 116.1° | 111.0° |
| N05 | C19 | H192 | 110.6° | 110.0° |
| N05 | C19 | H191 | 110.6° | 109.9° |
| N05 | C06 | C07 | 112.1° | 109.5° |
| N05 | C06 | H061 | 108.8° | 109.4° |
| N05 | C06 | H062 | 108.8° | 109.5° |
| C06 | C07 | O08 | 108.1° | 109.4° |
| C06 | C07 | C09 | 114.0° | 109.5° |
| C07 | C06 | H061 | 108.8° | 109.5° |
| C07 | C06 | H062 | 108.8° | 109.5° |
| C06 | C07 | H071 | 108.3° | 109.5° |
| O08 | C07 | C09 | 107.8° | 109.5° |
| O08 | C07 | H071 | 110.2° | 109.5° |
| C07 | O08 | H081 | 109.5° | 114.1° |
| C07 | C09 | O10 | 108.6° | 109.5° |
| C09 | C07 | H071 | 108.3° | 109.5° |
| C07 | C09 | H092 | 109.7° | 109.4° |
| C07 | C09 | H091 | 109.7° | 109.5° |
| C09 | O10 | C11 | 113.6° | 117.0° |
| O10 | C09 | H092 | 109.7° | 109.5° |
| O10 | C09 | H091 | 109.7° | 109.5° |
| O10 | C11 | C12 | 120.0° | 120.0° |
| O10 | C11 | C18 | 119.9° | 120.1° |
| C12 | C11 | C18 | 120.1° | 119.9° |
| C11 | C12 | C13 | 119.9° | 119.9° |
| C11 | C12 | H121 | 120.1° | 120.1° |
| C11 | C18 | C17 | 119.9° | 120.0° |
| C11 | C18 | H181 | 120.0° | 120.0° |
| C12 | C13 | CL14 | 120.0° | 120.0° |
| C12 | C13 | C15 | 120.0° | 120.0° |
| C13 | C12 | H121 | 120.1° | 120.0° |
| C18 | C17 | C15 | 120.0° | 120.1° |
| C18 | C17 | H171 | 120.0° | 119.9° |
| C17 | C18 | H181 | 120.0° | 120.1° |
| CL14 | C13 | C15 | 120.0° | 120.0° |
| C13 | C15 | C17 | 120.0° | 120.1° |
| C13 | C15 | CL16 | 119.9° | 120.0° |
| C17 | C15 | CL16 | 120.1° | 119.9° |
| C15 | C17 | H171 | 120.0° | 120.0° |
| H032 | C03 | H031 | 109.5° | 110.7° |
| H042 | C04 | H041 | 109.5° | 110.7° |
| H061 | C06 | H062 | 109.5° | 109.4° |
| H092 | C09 | H091 | 109.5° | 109.4° |
| H192 | C19 | H191 | 109.5° | 110.0° |
| H1 | N01 | H012 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H032 | 119.6° | 118.4° |
| C02 | C03 | C04 | H031 | 119.6° | 118.4° |
| C03 | C02 | N01 | C19 | 118.2° | 115.7° |
| C03 | C02 | N01 | H021 | 124.2° | 122.2° |
| C03 | C02 | C19 | H021 | 121.5° | 118.9° |
| C02 | C03 | C04 | N05 | 15.6° | 37.4° |
| C03 | C02 | C19 | N05 | 27.3° | 1.3° |
| C02 | C03 | H032 | H031 | 121.3° | 123.2° |
| C02 | C03 | C04 | H042 | 134.7° | 155.8° |
| C02 | C03 | C04 | H041 | 103.6° | 81.0° |
| C03 | C02 | C19 | H192 | 92.0° | 118.2° |
| C03 | C02 | C19 | H191 | 146.6° | 120.6° |
| C03 | C02 | N01 | H1 | 180.0° | 64.3° |
| C03 | C02 | N01 | H012 | 60.0° | 59.7° |
| C04 | C03 | C02 | N01 | 115.0° | 140.9° |
| C04 | C03 | C02 | C19 | 4.5° | 21.9° |
| C03 | C04 | N05 | H042 | 119.1° | 118.4° |
| C03 | C04 | N05 | H041 | 119.1° | 118.4° |
| C03 | C04 | N05 | C19 | 33.4° | 39.2° |
| C03 | C04 | N05 | C06 | 158.7° | 159.7° |
| C04 | C03 | C02 | H021 | 122.7° | 97.0° |
| C04 | C03 | H032 | H031 | 121.3° | 123.2° |
| C03 | C04 | H042 | H041 | 122.5° | 123.1° |
| N01 | C02 | C19 | H021 | 118.8° | 122.2° |
| N01 | C02 | C19 | N05 | 92.5° | 117.6° |
| N01 | C02 | C03 | H032 | 4.6° | 22.5° |
| N01 | C02 | C03 | H031 | 125.5° | 100.8° |
| N01 | C02 | C19 | H192 | 148.2° | 122.9° |
| N01 | C02 | C19 | H191 | 26.8° | 1.7° |
| C02 | N01 | H1 | H012 | 120.0° | 124.0° |
| C02 | C19 | N05 | C04 | 35.1° | 25.4° |
| C02 | C19 | N05 | H192 | 119.3° | 119.4° |
| C02 | C19 | N05 | H191 | 119.3° | 119.3° |
| C02 | C19 | N05 | C06 | 157.0° | 145.9° |
| C19 | C02 | C03 | H032 | 124.0° | 96.5° |
| C19 | C02 | C03 | H031 | 115.0° | 140.3° |
| C02 | C19 | H192 | H191 | 122.0° | 121.1° |
| C19 | C02 | N01 | H1 | 61.8° | 180.0° |
| C19 | C02 | N01 | H012 | 178.2° | 56.0° |
| C04 | N05 | C19 | C06 | 121.9° | 120.5° |
| C04 | N05 | C06 | C07 | 177.3° | 69.8° |
| N05 | C04 | C03 | H032 | 104.0° | 81.0° |
| N05 | C04 | C03 | H031 | 135.1° | 155.8° |
| N05 | C04 | H042 | H041 | 122.5° | 123.1° |
| C04 | N05 | C06 | H061 | 56.9° | 170.1° |
| C04 | N05 | C06 | H062 | 62.3° | 50.2° |
| C04 | N05 | C19 | H192 | 84.2° | 94.1° |
| C04 | N05 | C19 | H191 | 154.4° | 144.7° |
| C19 | N05 | C06 | C07 | 64.8° | 172.7° |
| N05 | C19 | C02 | H021 | 148.8° | 120.2° |
| C19 | N05 | C04 | H042 | 152.6° | 157.6° |
| C19 | N05 | C04 | H041 | 85.7° | 79.2° |
| C19 | N05 | C06 | H061 | 174.8° | 52.7° |
| C19 | N05 | C06 | H062 | 55.6° | 67.2° |
| N05 | C19 | H192 | H191 | 122.1° | 121.2° |
| N05 | C06 | C07 | H061 | 120.4° | 120.0° |
| N05 | C06 | C07 | H062 | 120.4° | 120.0° |
| N05 | C06 | C07 | O08 | 96.1° | 60.0° |
| N05 | C06 | C07 | C09 | 144.0° | 180.0° |
| C06 | N05 | C04 | H042 | 82.1° | 81.8° |
| C06 | N05 | C04 | H041 | 39.6° | 41.3° |
| N05 | C06 | H061 | H062 | 118.8° | 120.0° |
| N05 | C06 | C07 | H071 | 23.3° | 60.0° |
| C06 | N05 | C19 | H192 | 37.7° | 26.5° |
| C06 | N05 | C19 | H191 | 83.7° | 94.8° |
| C06 | C07 | O08 | C09 | 123.7° | 120.0° |
| C06 | C07 | O08 | H071 | 118.2° | 120.0° |
| C06 | C07 | C09 | H071 | 120.7° | 120.0° |
| C06 | C07 | C09 | O10 | 115.8° | 175.0° |
| C07 | C06 | H061 | H062 | 118.8° | 120.0° |
| C06 | C07 | C09 | H092 | 124.3° | 55.0° |
| C06 | C07 | C09 | H091 | 4.1° | 65.0° |
| C06 | C07 | O08 | H081 | 180.0° | 60.1° |
| O08 | C07 | C09 | H071 | 119.3° | 120.0° |
| O08 | C07 | C09 | O10 | 4.2° | 65.0° |
| O08 | C07 | C06 | H061 | 143.4° | 60.0° |
| O08 | C07 | C06 | H062 | 24.2° | 180.0° |
| O08 | C07 | C09 | H092 | 115.6° | 175.0° |
| O08 | C07 | C09 | H091 | 124.1° | 55.0° |
| C07 | C09 | O10 | H092 | 119.9° | 120.0° |
| C07 | C09 | O10 | H091 | 119.9° | 120.0° |
| C07 | C09 | O10 | C11 | 115.4° | 180.0° |
| C09 | C07 | C06 | H061 | 23.6° | 60.0° |
| C09 | C07 | C06 | H062 | 95.6° | 60.0° |
| C07 | C09 | H092 | H091 | 120.4° | 120.0° |
| C09 | C07 | O08 | H081 | 56.3° | 59.9° |
| C09 | O10 | C11 | C12 | 84.3° | 180.0° |
| C09 | O10 | C11 | C18 | 95.9° | 0.3° |
| O10 | C09 | C07 | H071 | 123.5° | 55.0° |
| O10 | C09 | H092 | H091 | 120.4° | 120.0° |
| O10 | C11 | C12 | C18 | 179.8° | 179.8° |
| O10 | C11 | C12 | C13 | 179.9° | 179.7° |
| O10 | C11 | C18 | C17 | 179.8° | 179.7° |
| C11 | O10 | C09 | H092 | 4.4° | 60.0° |
| C11 | O10 | C09 | H091 | 124.7° | 60.0° |
| O10 | C11 | C12 | H121 | 0.1° | 0.3° |
| O10 | C11 | C18 | H181 | 0.2° | 0.2° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C18 | C17 | 0.0° | 0.1° |
| C11 | C12 | C13 | CL14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C15 | 0.1° | 0.1° |
| C12 | C11 | C18 | H181 | 180.0° | 180.0° |
| C18 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C18 | C17 | H181 | 180.0° | 179.9° |
| C11 | C18 | C17 | C15 | 0.1° | 0.1° |
| C18 | C11 | C12 | H121 | 179.9° | 180.0° |
| C11 | C18 | C17 | H171 | 179.9° | 180.0° |
| C12 | C13 | CL14 | C15 | 179.9° | 179.9° |
| C12 | C13 | C15 | C17 | 0.0° | 0.0° |
| C12 | C13 | C15 | CL16 | 180.0° | 180.0° |
| C18 | C17 | C15 | C13 | 0.1° | 0.1° |
| C18 | C17 | C15 | H171 | 180.0° | 180.0° |
| C18 | C17 | C15 | CL16 | 180.0° | 180.0° |
| CL14 | C13 | C15 | C17 | 179.9° | 180.0° |
| CL14 | C13 | C15 | CL16 | 0.0° | 0.0° |
| CL14 | C13 | C12 | H121 | 0.0° | 0.0° |
| C13 | C15 | C17 | CL16 | 179.9° | 180.0° |
| C15 | C13 | C12 | H121 | 179.9° | 180.0° |
| C13 | C15 | C17 | H171 | 179.9° | 180.0° |
| C15 | C17 | C18 | H181 | 179.9° | 180.0° |
| CL16 | C15 | C17 | H171 | 0.1° | 0.0° |
| H021 | C02 | C03 | H032 | 117.8° | 144.6° |
| H021 | C02 | C03 | H031 | 3.1° | 21.4° |
| H021 | C02 | C19 | H192 | 29.5° | 0.7° |
| H021 | C02 | C19 | H191 | 91.9° | 120.5° |
| H021 | C02 | N01 | H1 | 55.7° | 57.9° |
| H021 | C02 | N01 | H012 | 64.3° | 178.1° |
| H032 | C03 | C04 | H042 | 15.2° | 37.5° |
| H032 | C03 | C04 | H041 | 136.9° | 160.6° |
| H031 | C03 | C04 | H042 | 105.7° | 85.8° |
| H031 | C03 | C04 | H041 | 16.0° | 37.3° |
| H061 | C06 | C07 | H071 | 97.1° | 180.0° |
| H062 | C06 | C07 | H071 | 143.7° | 60.0° |
| H071 | C07 | C09 | H092 | 3.6° | 65.1° |
| H071 | C07 | C09 | H091 | 116.6° | 175.0° |
| H071 | C07 | O08 | H081 | 61.8° | 179.9° |
| H171 | C17 | C18 | H181 | 0.1° | 0.0° |
