AA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | N6 | sing | 1.37Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | N6 | sing | 1.35Å | 1.38Å | |
| C | C11 | sing | 1.51Å | 1.53Å | |
| N6 | C7 | sing | 1.46Å | 1.48Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C8 | O9 | doub | 1.21Å | 1.26Å | |
| C8 | O10 | sing | 1.34Å | 1.27Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C15 | sing | 1.51Å | 1.51Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C15 | O16 | doub | 1.21Å | 1.23Å | |
| C15 | O17 | sing | 1.34Å | 1.35Å | |
| O17 | C18 | sing | 1.45Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| 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) |
| N6 | N | H | 109.4° | 106.7° |
| N6 | N | H2 | 109.5° | 106.7° |
| N | N6 | C | 122.1° | 119.9° |
| N | N6 | C7 | 118.8° | 120.0° |
| H | N | H2 | 109.4° | 106.7° |
| O | C | N6 | 121.6° | 119.9° |
| O | C | C11 | 116.9° | 120.0° |
| N6 | C | C11 | 121.5° | 120.1° |
| C | N6 | C7 | 119.0° | 120.0° |
| C | C11 | C12 | 116.5° | 109.5° |
| C | C11 | H111 | 105.6° | 109.5° |
| C | C11 | H112 | 107.2° | 109.5° |
| N6 | C7 | C8 | 115.5° | 109.4° |
| N6 | C7 | H7C1 | 106.1° | 109.5° |
| N6 | C7 | H7C2 | 107.5° | 109.5° |
| C8 | C7 | H7C1 | 106.1° | 109.4° |
| C8 | C7 | H7C2 | 107.5° | 109.5° |
| C7 | C8 | O9 | 118.6° | 120.0° |
| C7 | C8 | O10 | 117.8° | 120.0° |
| H7C1 | C7 | H7C2 | 114.4° | 109.5° |
| O9 | C8 | O10 | 123.5° | 120.0° |
| C8 | O10 | H10 | 109.5° | 120.0° |
| C12 | C11 | H111 | 105.6° | 109.5° |
| C12 | C11 | H112 | 107.2° | 109.5° |
| C11 | C12 | C15 | 113.9° | 109.5° |
| C11 | C12 | H121 | 107.1° | 109.5° |
| C11 | C12 | H122 | 108.0° | 109.4° |
| H111 | C11 | H112 | 115.2° | 109.4° |
| C15 | C12 | H121 | 107.0° | 109.5° |
| C15 | C12 | H122 | 108.0° | 109.5° |
| C12 | C15 | O16 | 122.1° | 120.1° |
| C12 | C15 | O17 | 113.2° | 120.0° |
| H121 | C12 | H122 | 113.0° | 109.5° |
| O16 | C15 | O17 | 124.7° | 120.0° |
| C15 | O17 | C18 | 116.1° | 120.0° |
| O17 | C18 | C19 | 107.9° | 109.5° |
| O17 | C18 | H181 | 110.4° | 109.5° |
| O17 | C18 | H182 | 110.0° | 109.5° |
| C19 | C18 | H181 | 110.4° | 109.5° |
| C19 | C18 | H182 | 110.0° | 109.5° |
| C18 | C19 | H191 | 109.4° | 109.4° |
| C18 | C19 | H192 | 109.4° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.4° |
| H181 | C18 | H182 | 108.2° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | N | H | H2 | 120.0° | 113.8° |
| N | N6 | C | O | 179.7° | 180.0° |
| N | N6 | C | C7 | 179.4° | 180.0° |
| N | N6 | C | C11 | 0.7° | 0.0° |
| N | N6 | C7 | C8 | 55.2° | 90.0° |
| N | N6 | C7 | H7C1 | 172.5° | 29.9° |
| N | N6 | C7 | H7C2 | 64.8° | 150.0° |
| H | N | N6 | C | 3.2° | 0.0° |
| H | N | N6 | C7 | 176.3° | 180.0° |
| H2 | N | N6 | C | 116.8° | 113.8° |
| H2 | N | N6 | C7 | 63.8° | 66.1° |
| O | C | N6 | C11 | 179.5° | 180.0° |
| O | C | N6 | C7 | 0.8° | 0.0° |
| O | C | C11 | C12 | 24.6° | 0.0° |
| O | C | C11 | H111 | 141.4° | 120.0° |
| O | C | C11 | H112 | 95.4° | 120.0° |
| C | N6 | C7 | C8 | 125.3° | 90.0° |
| C | N6 | C7 | H7C1 | 8.1° | 150.0° |
| C | N6 | C7 | H7C2 | 114.7° | 30.0° |
| N6 | C | C11 | C12 | 155.8° | 180.0° |
| N6 | C | C11 | H111 | 39.1° | 60.0° |
| N6 | C | C11 | H112 | 84.2° | 60.0° |
| C11 | C | N6 | C7 | 178.7° | 180.0° |
| C | C11 | C12 | H111 | 116.8° | 120.0° |
| C | C11 | C12 | H112 | 120.0° | 120.1° |
| C | C11 | H111 | H112 | 118.1° | 120.0° |
| C | C11 | C12 | C15 | 85.7° | 180.0° |
| C | C11 | C12 | H121 | 156.3° | 60.0° |
| C | C11 | C12 | H122 | 34.3° | 60.0° |
| N6 | C7 | C8 | H7C1 | 117.3° | 120.0° |
| N6 | C7 | C8 | H7C2 | 120.0° | 120.0° |
| N6 | C7 | H7C1 | H7C2 | 118.3° | 120.0° |
| N6 | C7 | C8 | O9 | 39.3° | 0.0° |
| N6 | C7 | C8 | O10 | 143.1° | 180.0° |
| C8 | C7 | H7C1 | H7C2 | 118.3° | 120.0° |
| C7 | C8 | O9 | O10 | 177.4° | 180.0° |
| C7 | C8 | O10 | H10 | 177.4° | 180.0° |
| H7C1 | C7 | C8 | O9 | 77.9° | 120.0° |
| H7C1 | C7 | C8 | O10 | 99.6° | 60.0° |
| H7C2 | C7 | C8 | O9 | 159.3° | 120.0° |
| H7C2 | C7 | C8 | O10 | 23.1° | 60.0° |
| O9 | C8 | O10 | H10 | 0.0° | 0.0° |
| C12 | C11 | H111 | H112 | 118.0° | 120.0° |
| C11 | C12 | C15 | H121 | 118.1° | 120.0° |
| C11 | C12 | C15 | H122 | 120.0° | 119.9° |
| C11 | C12 | H121 | H122 | 118.8° | 120.0° |
| C11 | C12 | C15 | O16 | 15.1° | 0.1° |
| C11 | C12 | C15 | O17 | 164.9° | 180.0° |
| H111 | C11 | C12 | C15 | 31.1° | 60.0° |
| H111 | C11 | C12 | H121 | 87.0° | 180.0° |
| H111 | C11 | C12 | H122 | 151.1° | 60.0° |
| H112 | C11 | C12 | C15 | 154.3° | 60.0° |
| H112 | C11 | C12 | H121 | 36.3° | 60.0° |
| H112 | C11 | C12 | H122 | 85.7° | 179.9° |
| C15 | C12 | H121 | H122 | 118.7° | 120.1° |
| C12 | C15 | O16 | O17 | 180.0° | 179.9° |
| C12 | C15 | O17 | C18 | 180.0° | 180.0° |
| H121 | C12 | C15 | O16 | 103.0° | 119.9° |
| H121 | C12 | C15 | O17 | 77.0° | 60.0° |
| H122 | C12 | C15 | O16 | 135.1° | 120.0° |
| H122 | C12 | C15 | O17 | 44.9° | 60.1° |
| O16 | C15 | O17 | C18 | 0.0° | 0.0° |
| C15 | O17 | C18 | C19 | 180.0° | 180.0° |
| C15 | O17 | C18 | H181 | 59.3° | 60.0° |
| C15 | O17 | C18 | H182 | 60.0° | 60.0° |
| O17 | C18 | C19 | H181 | 120.7° | 120.0° |
| O17 | C18 | C19 | H182 | 120.0° | 120.1° |
| O17 | C18 | H181 | H182 | 120.4° | 120.0° |
| O17 | C18 | C19 | H191 | 133.7° | 60.0° |
| O17 | C18 | C19 | H192 | 106.3° | 60.0° |
| O17 | C18 | C19 | H193 | 13.7° | 180.0° |
| C19 | C18 | H181 | H182 | 120.4° | 120.0° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C18 | C19 | H192 | H193 | 120.0° | 120.0° |
| H181 | C18 | C19 | H191 | 13.0° | 60.0° |
| H181 | C18 | C19 | H192 | 133.0° | 180.0° |
| H181 | C18 | C19 | H193 | 107.0° | 60.0° |
| H182 | C18 | C19 | H191 | 106.3° | 179.9° |
| H182 | C18 | C19 | H192 | 13.7° | 60.1° |
| H182 | C18 | C19 | H193 | 133.7° | 60.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.1° |
