A1AA7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | C04 | sing | 1.51Å | 1.58Å | |
| C11 | N06 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C04 | N06 | sing | 1.35Å | 1.45Å | |
| C04 | O05 | doub | 1.21Å | 1.22Å | |
| N06 | C07 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.56Å | |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.53Å | 1.55Å | |
| C13 | C12 | sing | 1.51Å | 1.55Å | |
| C13 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C12 | sing | 1.53Å | 1.59Å | |
| C09 | C08 | sing | 1.53Å | 1.55Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 110.6° | 109.4° |
| C01 | C02 | C04 | 112.6° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 106.0° | 109.5° |
| C03 | C02 | C04 | 115.2° | 109.5° |
| C03 | C02 | H021 | 106.0° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.4° |
| C02 | C04 | N06 | 122.4° | 120.0° |
| C02 | C04 | O05 | 118.4° | 120.0° |
| C04 | C02 | H021 | 105.6° | 109.5° |
| N06 | C11 | C10 | 115.4° | 108.8° |
| C11 | N06 | C04 | 127.8° | 120.7° |
| C11 | N06 | C07 | 108.0° | 118.7° |
| N06 | C11 | H111 | 108.0° | 109.6° |
| N06 | C11 | H112 | 108.0° | 109.6° |
| C11 | C10 | C09 | 117.5° | 109.3° |
| C11 | C10 | H102 | 107.4° | 109.5° |
| C11 | C10 | H101 | 107.4° | 109.5° |
| C10 | C11 | H111 | 108.0° | 109.6° |
| C10 | C11 | H112 | 108.0° | 109.6° |
| N06 | C04 | O05 | 119.2° | 120.0° |
| C04 | N06 | C07 | 124.2° | 120.6° |
| N06 | C07 | C08 | 114.8° | 108.8° |
| N06 | C07 | H072 | 108.1° | 109.6° |
| N06 | C07 | H071 | 108.1° | 109.7° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | C13 | 122.4° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C15 | C14 | H141 | 118.8° | 120.0° |
| C15 | C16 | C17 | 119.0° | 120.0° |
| C16 | C15 | H151 | 119.9° | 120.0° |
| C15 | C16 | H161 | 120.5° | 120.0° |
| C10 | C09 | C12 | 112.9° | 109.5° |
| C10 | C09 | C08 | 109.3° | 109.5° |
| C09 | C10 | H102 | 107.4° | 109.5° |
| C09 | C10 | H101 | 107.4° | 109.5° |
| C10 | C09 | H091 | 105.9° | 109.4° |
| C14 | C13 | C12 | 122.1° | 120.0° |
| C14 | C13 | C18 | 115.4° | 120.0° |
| C13 | C14 | H141 | 118.8° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C17 | C16 | H161 | 120.5° | 120.0° |
| C07 | C08 | C09 | 116.3° | 109.3° |
| C08 | C07 | H072 | 108.1° | 109.6° |
| C08 | C07 | H071 | 108.1° | 109.6° |
| C07 | C08 | H081 | 107.7° | 109.5° |
| C07 | C08 | H082 | 107.7° | 109.5° |
| C12 | C13 | C18 | 122.5° | 120.0° |
| C13 | C12 | C09 | 120.9° | 109.5° |
| C13 | C12 | H122 | 106.6° | 109.4° |
| C13 | C12 | H121 | 106.5° | 109.5° |
| C13 | C18 | C17 | 123.0° | 120.0° |
| C13 | C18 | H181 | 118.5° | 120.0° |
| C12 | C09 | C08 | 116.4° | 109.5° |
| C12 | C09 | H091 | 105.6° | 109.4° |
| C09 | C12 | H122 | 106.5° | 109.5° |
| C09 | C12 | H121 | 106.5° | 109.5° |
| C09 | C08 | H081 | 107.7° | 109.5° |
| C09 | C08 | H082 | 107.7° | 109.5° |
| C08 | C09 | H091 | 106.0° | 109.5° |
| C18 | C17 | H171 | 120.0° | 120.0° |
| C17 | C18 | H181 | 118.5° | 120.0° |
| H102 | C10 | H101 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.4° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.6° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.6° |
| H122 | C12 | H121 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 129.1° | 120.0° |
| C01 | C02 | C03 | H021 | 114.5° | 120.0° |
| C01 | C02 | C04 | H021 | 115.3° | 120.0° |
| C01 | C02 | C04 | N06 | 60.8° | 84.7° |
| C01 | C02 | C04 | O05 | 119.0° | 95.3° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 180.0° | 55.1° |
| C01 | C02 | C03 | H031 | 60.0° | 65.0° |
| C01 | C02 | C03 | H032 | 60.0° | 175.1° |
| C03 | C02 | C04 | H021 | 116.6° | 120.0° |
| C03 | C02 | C04 | N06 | 171.1° | 155.4° |
| C03 | C02 | C04 | O05 | 9.1° | 24.6° |
| C03 | C02 | C01 | H013 | 180.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 180.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.1° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C04 | N06 | C11 | 0.0° | 175.3° |
| C02 | C04 | N06 | O05 | 179.8° | 180.0° |
| C02 | C04 | N06 | C07 | 180.0° | 4.7° |
| C04 | C02 | C01 | H013 | 49.5° | 60.0° |
| C04 | C02 | C01 | H011 | 169.5° | 180.0° |
| C04 | C02 | C01 | H012 | 70.5° | 60.0° |
| C04 | C02 | C03 | H033 | 50.9° | 175.1° |
| C04 | C02 | C03 | H031 | 69.1° | 55.0° |
| C04 | C02 | C03 | H032 | 170.9° | 64.9° |
| N06 | C11 | C10 | H111 | 120.8° | 119.8° |
| N06 | C11 | C10 | H112 | 120.8° | 119.8° |
| C11 | N06 | C04 | C07 | 180.0° | 180.0° |
| C11 | N06 | C04 | O05 | 179.8° | 4.8° |
| N06 | C11 | C10 | C09 | 47.4° | 54.6° |
| C11 | N06 | C07 | C08 | 57.0° | 53.6° |
| N06 | C11 | C10 | H102 | 73.8° | 65.3° |
| N06 | C11 | C10 | H101 | 168.6° | 174.6° |
| C11 | N06 | C07 | H072 | 63.8° | 66.2° |
| C11 | N06 | C07 | H071 | 177.8° | 173.4° |
| N06 | C11 | H111 | H112 | 117.3° | 120.3° |
| C10 | C11 | N06 | C04 | 124.9° | 126.4° |
| C10 | C11 | N06 | C07 | 55.1° | 53.6° |
| C11 | C10 | C09 | H102 | 121.2° | 119.9° |
| C11 | C10 | C09 | H101 | 121.2° | 120.0° |
| C11 | C10 | C09 | C12 | 95.5° | 178.6° |
| C11 | C10 | C09 | C08 | 35.7° | 61.3° |
| C11 | C10 | H102 | H101 | 116.3° | 120.1° |
| C11 | C10 | C09 | H091 | 149.4° | 58.7° |
| C10 | C11 | H111 | H112 | 117.3° | 120.3° |
| C04 | N06 | C07 | C08 | 123.0° | 126.4° |
| N06 | C04 | C02 | H021 | 54.5° | 35.3° |
| C04 | N06 | C07 | H072 | 116.2° | 113.8° |
| C04 | N06 | C07 | H071 | 2.2° | 6.5° |
| C04 | N06 | C11 | H111 | 4.1° | 6.5° |
| C04 | N06 | C11 | H112 | 114.2° | 113.8° |
| O05 | C04 | N06 | C07 | 0.2° | 175.3° |
| O05 | C04 | C02 | H021 | 125.7° | 144.6° |
| N06 | C07 | C08 | H072 | 120.8° | 119.8° |
| N06 | C07 | C08 | H071 | 120.8° | 119.9° |
| N06 | C07 | C08 | C09 | 51.3° | 54.6° |
| N06 | C07 | H072 | H071 | 117.6° | 120.4° |
| N06 | C07 | C08 | H081 | 172.3° | 65.3° |
| N06 | C07 | C08 | H082 | 69.7° | 174.6° |
| C07 | N06 | C11 | H111 | 175.9° | 173.4° |
| C07 | N06 | C11 | H112 | 65.8° | 66.3° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C15 | C14 | C13 | C12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.6° | 0.3° |
| C14 | C15 | C16 | H161 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C15 | C16 | C17 | H171 | 179.8° | 179.7° |
| C16 | C15 | C14 | H141 | 179.4° | 180.0° |
| C10 | C09 | C08 | C07 | 37.2° | 61.3° |
| C10 | C09 | C12 | C13 | 77.9° | 175.0° |
| C10 | C09 | C12 | C08 | 127.5° | 120.1° |
| C10 | C09 | C12 | H091 | 115.2° | 119.9° |
| C10 | C09 | C08 | H091 | 113.7° | 119.9° |
| C09 | C10 | H102 | H101 | 116.3° | 120.0° |
| C10 | C09 | C08 | H081 | 158.2° | 58.6° |
| C10 | C09 | C08 | H082 | 83.8° | 178.7° |
| C09 | C10 | C11 | H111 | 168.2° | 174.4° |
| C09 | C10 | C11 | H112 | 73.5° | 65.2° |
| C10 | C09 | C12 | H122 | 43.7° | 65.0° |
| C10 | C09 | C12 | H121 | 160.5° | 55.0° |
| C14 | C13 | C12 | C18 | 179.3° | 179.7° |
| C14 | C13 | C12 | C09 | 109.7° | 89.7° |
| C14 | C13 | C18 | C17 | 0.5° | 0.3° |
| C13 | C14 | C15 | H151 | 179.4° | 180.0° |
| C14 | C13 | C12 | H122 | 11.9° | 30.3° |
| C14 | C13 | C12 | H121 | 128.7° | 150.3° |
| C14 | C13 | C18 | H181 | 179.6° | 179.7° |
| C16 | C17 | C18 | C13 | 0.3° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C17 | C16 | C15 | H151 | 179.7° | 179.8° |
| C16 | C17 | C18 | H181 | 179.7° | 179.9° |
| C07 | C08 | C09 | C12 | 92.1° | 178.6° |
| C07 | C08 | C09 | H081 | 121.0° | 120.0° |
| C07 | C08 | C09 | H082 | 121.0° | 120.0° |
| C08 | C07 | H072 | H071 | 117.6° | 120.2° |
| C07 | C08 | H081 | H082 | 116.9° | 120.1° |
| C07 | C08 | C09 | H091 | 150.9° | 58.6° |
| C13 | C12 | C09 | H122 | 121.6° | 120.0° |
| C13 | C12 | C09 | H121 | 121.6° | 120.0° |
| C13 | C12 | C09 | C08 | 49.6° | 64.9° |
| C12 | C13 | C18 | C17 | 179.8° | 180.0° |
| C13 | C12 | C09 | H091 | 166.9° | 55.1° |
| C13 | C12 | H122 | H121 | 114.8° | 120.0° |
| C12 | C13 | C14 | H141 | 0.0° | 0.0° |
| C12 | C13 | C18 | H181 | 0.2° | 0.0° |
| C18 | C13 | C12 | C09 | 71.0° | 90.0° |
| C13 | C18 | C17 | H181 | 180.0° | 179.9° |
| C13 | C18 | C17 | H171 | 179.7° | 180.0° |
| C18 | C13 | C12 | H122 | 167.4° | 150.0° |
| C18 | C13 | C12 | H121 | 50.6° | 30.0° |
| C18 | C13 | C14 | H141 | 179.4° | 179.7° |
| C12 | C09 | C08 | H091 | 117.0° | 120.0° |
| C12 | C09 | C10 | H102 | 143.3° | 61.4° |
| C12 | C09 | C10 | H101 | 25.7° | 58.6° |
| C12 | C09 | C08 | H081 | 28.9° | 61.4° |
| C12 | C09 | C08 | H082 | 146.9° | 58.6° |
| C09 | C12 | H122 | H121 | 114.8° | 120.0° |
| C08 | C09 | C10 | H102 | 85.5° | 58.6° |
| C08 | C09 | C10 | H101 | 156.8° | 178.7° |
| C09 | C08 | C07 | H072 | 69.5° | 65.1° |
| C09 | C08 | C07 | H071 | 172.1° | 174.6° |
| C09 | C08 | H081 | H082 | 116.9° | 120.0° |
| C08 | C09 | C12 | H122 | 171.3° | 55.1° |
| C08 | C09 | C12 | H121 | 72.0° | 175.1° |
| C18 | C17 | C16 | H161 | 179.8° | 180.0° |
| H102 | C10 | C09 | H091 | 28.3° | 178.6° |
| H102 | C10 | C11 | H111 | 47.0° | 54.5° |
| H102 | C10 | C11 | H112 | 165.4° | 174.9° |
| H101 | C10 | C09 | H091 | 89.4° | 61.4° |
| H101 | C10 | C11 | H111 | 70.6° | 65.6° |
| H101 | C10 | C11 | H112 | 47.7° | 54.8° |
| H151 | C15 | C14 | H141 | 0.6° | 0.0° |
| H151 | C15 | C16 | H161 | 0.3° | 0.0° |
| H171 | C17 | C16 | H161 | 0.2° | 0.0° |
| H171 | C17 | C18 | H181 | 0.3° | 0.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 65.5° | 180.0° |
| H011 | C01 | C02 | H021 | 54.5° | 59.9° |
| H012 | C01 | C02 | H021 | 174.5° | 60.1° |
| H021 | C02 | C03 | H033 | 65.5° | 64.8° |
| H021 | C02 | C03 | H031 | 174.5° | 175.1° |
| H021 | C02 | C03 | H032 | 54.5° | 55.1° |
| H033 | C03 | H031 | H032 | 120.0° | 120.0° |
| H072 | C07 | C08 | H081 | 51.5° | 174.9° |
| H072 | C07 | C08 | H082 | 169.5° | 54.8° |
| H071 | C07 | C08 | H081 | 67.0° | 54.6° |
| H071 | C07 | C08 | H082 | 51.1° | 65.5° |
| H081 | C08 | C09 | H091 | 88.1° | 178.6° |
| H082 | C08 | C09 | H091 | 29.9° | 61.4° |
| H091 | C09 | C12 | H122 | 71.5° | 175.1° |
| H091 | C09 | C12 | H121 | 45.3° | 65.0° |
