LTM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | N2 | sing | 1.35Å | 1.39Å | |
| N2 | C2 | sing | 1.46Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.50Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N5 | sing | 1.46Å | 1.49Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| N5 | C1 | sing | 1.33Å | 1.37Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | HA | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HB | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HC | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| N5 | HD | sing | 0.97Å | 1.00Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C7 | C8 | 120.0° | 120.0° |
| O7 | C7 | N2 | 123.3° | 120.0° |
| C8 | C7 | N2 | 116.7° | 120.0° |
| C7 | C8 | H81C | 109.5° | 109.4° |
| C7 | C8 | H82C | 109.4° | 109.5° |
| C7 | C8 | H83C | 109.4° | 109.5° |
| C7 | N2 | C2 | 118.9° | 120.0° |
| C7 | N2 | H2 | 120.5° | 120.0° |
| N2 | C2 | C3 | 108.9° | 109.4° |
| N2 | C2 | C1 | 109.5° | 109.4° |
| C2 | N2 | H2 | 120.5° | 120.0° |
| N2 | C2 | HA | 112.0° | 109.3° |
| C3 | C2 | C1 | 115.1° | 109.9° |
| C2 | C3 | O3 | 107.4° | 109.7° |
| C2 | C3 | C4 | 109.2° | 108.4° |
| C3 | C2 | HA | 105.9° | 109.4° |
| C2 | C3 | H3 | 111.2° | 109.6° |
| C2 | C1 | N5 | 124.4° | 123.5° |
| C2 | C1 | O1 | 119.0° | 118.2° |
| C1 | C2 | HA | 105.4° | 109.4° |
| O3 | C3 | C4 | 110.2° | 109.7° |
| O3 | C3 | H3 | 110.3° | 109.7° |
| C3 | O3 | HB | 109.5° | 114.0° |
| C3 | C4 | O4 | 107.8° | 109.6° |
| C3 | C4 | C5 | 107.1° | 108.7° |
| C4 | C3 | H3 | 108.5° | 109.7° |
| C3 | C4 | H4 | 113.4° | 109.6° |
| O4 | C4 | C5 | 112.9° | 109.6° |
| O4 | C4 | H4 | 107.6° | 109.6° |
| C4 | O4 | HC | 109.5° | 114.0° |
| C4 | C5 | C6 | 114.0° | 109.3° |
| C4 | C5 | N5 | 110.8° | 110.5° |
| C5 | C4 | H4 | 108.2° | 109.7° |
| C4 | C5 | H5 | 104.5° | 109.3° |
| C6 | C5 | N5 | 106.3° | 109.3° |
| C5 | C6 | O6 | 108.3° | 109.5° |
| C6 | C5 | H5 | 109.1° | 109.3° |
| C5 | C6 | H61C | 109.8° | 109.4° |
| C5 | C6 | H62C | 110.1° | 109.5° |
| C5 | N5 | C1 | 117.1° | 124.1° |
| N5 | C5 | H5 | 112.3° | 109.1° |
| C5 | N5 | HD | 121.5° | 117.9° |
| O6 | C6 | H61C | 109.8° | 109.5° |
| O6 | C6 | H62C | 110.1° | 109.5° |
| C6 | O6 | H6 | 109.5° | 114.0° |
| N5 | C1 | O1 | 116.6° | 118.3° |
| C1 | N5 | HD | 121.5° | 117.9° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H81C | C8 | H83C | 109.4° | 109.5° |
| H82C | C8 | H83C | 109.5° | 109.5° |
| H61C | C6 | H62C | 108.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C7 | C8 | N2 | 178.1° | 179.8° |
| O7 | C7 | N2 | C2 | 6.0° | 0.0° |
| O7 | C7 | C8 | H81C | 99.5° | 90.0° |
| O7 | C7 | C8 | H82C | 140.5° | 150.0° |
| O7 | C7 | C8 | H83C | 20.5° | 29.9° |
| O7 | C7 | N2 | H2 | 174.0° | 180.0° |
| C8 | C7 | N2 | C2 | 176.0° | 179.8° |
| C7 | C8 | H81C | H82C | 120.0° | 120.1° |
| C7 | C8 | H81C | H83C | 120.0° | 119.9° |
| C7 | C8 | H82C | H83C | 120.0° | 120.0° |
| C8 | C7 | N2 | H2 | 4.0° | 0.2° |
| C7 | N2 | C2 | H2 | 180.0° | 180.0° |
| C7 | N2 | C2 | C3 | 71.4° | 154.9° |
| C7 | N2 | C2 | C1 | 55.4° | 84.6° |
| N2 | C7 | C8 | H81C | 78.6° | 89.8° |
| N2 | C7 | C8 | H82C | 41.4° | 30.2° |
| N2 | C7 | C8 | H83C | 161.4° | 150.2° |
| C7 | N2 | C2 | HA | 171.8° | 35.2° |
| N2 | C2 | C3 | C1 | 123.4° | 120.2° |
| N2 | C2 | C3 | HA | 120.6° | 119.7° |
| N2 | C2 | C1 | HA | 120.6° | 119.8° |
| N2 | C2 | C3 | O3 | 82.9° | 71.2° |
| N2 | C2 | C3 | C4 | 157.6° | 169.0° |
| N2 | C2 | C1 | N5 | 130.6° | 137.8° |
| N2 | C2 | C1 | O1 | 48.1° | 42.3° |
| N2 | C2 | C3 | H3 | 37.8° | 49.3° |
| C3 | C2 | C1 | HA | 116.3° | 120.1° |
| C2 | C3 | O3 | C4 | 118.9° | 119.0° |
| C2 | C3 | O3 | H3 | 121.3° | 120.5° |
| C2 | C3 | C4 | H3 | 121.4° | 119.7° |
| C2 | C3 | C4 | O4 | 176.4° | 172.7° |
| C2 | C3 | C4 | C5 | 61.9° | 67.5° |
| C3 | C2 | C1 | N5 | 7.4° | 17.6° |
| C3 | C2 | C1 | O1 | 171.2° | 162.5° |
| C3 | C2 | N2 | H2 | 108.6° | 25.1° |
| C2 | C3 | O3 | HB | 43.7° | 60.0° |
| C2 | C3 | C4 | H4 | 57.4° | 52.5° |
| C1 | C2 | C3 | O3 | 153.6° | 168.7° |
| C1 | C2 | C3 | C4 | 34.1° | 48.9° |
| C2 | C1 | N5 | C5 | 9.3° | 2.3° |
| C2 | C1 | N5 | O1 | 178.7° | 179.9° |
| C1 | C2 | N2 | H2 | 124.6° | 95.4° |
| C1 | C2 | C3 | H3 | 85.6° | 70.8° |
| C2 | C1 | N5 | HD | 170.7° | 177.7° |
| O3 | C3 | C4 | H3 | 120.9° | 120.6° |
| O3 | C3 | C4 | O4 | 58.6° | 53.0° |
| O3 | C3 | C4 | C5 | 179.6° | 172.8° |
| O3 | C3 | C2 | HA | 37.7° | 48.5° |
| O3 | C3 | C4 | H4 | 60.3° | 67.3° |
| C3 | C4 | O4 | C5 | 118.1° | 119.2° |
| C3 | C4 | O4 | H4 | 122.6° | 120.3° |
| C3 | C4 | C5 | H4 | 122.6° | 119.8° |
| C3 | C4 | C5 | C6 | 175.2° | 171.1° |
| C3 | C4 | C5 | N5 | 64.9° | 50.7° |
| C4 | C3 | C2 | HA | 81.8° | 71.2° |
| C4 | C3 | O3 | HB | 162.5° | 179.0° |
| C3 | C4 | O4 | HC | 35.3° | 59.9° |
| C3 | C4 | C5 | H5 | 56.3° | 69.3° |
| O4 | C4 | C5 | H4 | 119.0° | 120.4° |
| O4 | C4 | C5 | C6 | 56.7° | 69.2° |
| O4 | C4 | C5 | N5 | 176.6° | 170.5° |
| O4 | C4 | C3 | H3 | 62.3° | 67.6° |
| O4 | C4 | C5 | H5 | 62.2° | 50.5° |
| C4 | C5 | C6 | N5 | 122.4° | 121.0° |
| C4 | C5 | C6 | H5 | 116.3° | 119.6° |
| C4 | C5 | N5 | H5 | 116.4° | 120.2° |
| C4 | C5 | C6 | O6 | 56.9° | 175.0° |
| C4 | C5 | N5 | C1 | 37.9° | 19.1° |
| C5 | C4 | C3 | H3 | 59.5° | 52.2° |
| C5 | C4 | O4 | HC | 82.8° | 179.2° |
| C4 | C5 | C6 | H61C | 176.8° | 55.0° |
| C4 | C5 | C6 | H62C | 63.6° | 65.0° |
| C4 | C5 | N5 | HD | 142.1° | 160.9° |
| C6 | C5 | N5 | H5 | 119.2° | 119.5° |
| C5 | C6 | O6 | H61C | 120.0° | 119.9° |
| C5 | C6 | O6 | H62C | 120.4° | 120.0° |
| C6 | C5 | N5 | C1 | 162.3° | 139.4° |
| C6 | C5 | C4 | H4 | 62.3° | 51.2° |
| C5 | C6 | H61C | H62C | 120.5° | 120.0° |
| C6 | C5 | N5 | HD | 17.7° | 40.6° |
| C5 | C6 | O6 | H6 | 113.8° | 180.0° |
| N5 | C5 | C6 | O6 | 65.5° | 64.0° |
| C5 | N5 | C1 | HD | 180.0° | 180.0° |
| C5 | N5 | C1 | O1 | 169.4° | 177.8° |
| N5 | C5 | C4 | H4 | 57.6° | 69.1° |
| N5 | C5 | C6 | H61C | 54.5° | 176.0° |
| N5 | C5 | C6 | H62C | 174.0° | 56.0° |
| O6 | C6 | C5 | H5 | 173.1° | 55.4° |
| O6 | C6 | H61C | H62C | 120.5° | 120.1° |
| N5 | C1 | C2 | HA | 108.8° | 102.5° |
| C1 | N5 | C5 | H5 | 78.5° | 101.1° |
| O1 | C1 | C2 | HA | 72.5° | 77.4° |
| O1 | C1 | N5 | HD | 10.6° | 2.2° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
| H2 | N2 | C2 | HA | 8.1° | 144.8° |
| HA | C2 | C3 | H3 | 158.4° | 169.1° |
| H3 | C3 | O3 | HB | 77.7° | 60.4° |
| H3 | C3 | C4 | H4 | 178.8° | 172.1° |
| H4 | C4 | O4 | HC | 157.9° | 60.3° |
| H4 | C4 | C5 | H5 | 178.8° | 170.8° |
| H5 | C5 | C6 | H61C | 66.9° | 64.6° |
| H5 | C5 | C6 | H62C | 52.7° | 175.4° |
| H5 | C5 | N5 | HD | 101.5° | 78.9° |
| H61C | C6 | O6 | H6 | 126.2° | 60.0° |
| H62C | C6 | O6 | H6 | 6.6° | 60.0° |
