MZT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.51Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.47Å | 1.48Å | |
| O4 | C5 | sing | 1.34Å | 1.24Å | |
| C5 | O7 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C21 | sing | 1.53Å | 1.52Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N1 | C2 | 109.6° | 109.5° |
| C8 | N1 | C9 | 106.7° | 109.5° |
| C8 | N1 | C10 | 109.3° | 109.5° |
| N1 | C8 | H81C | 109.5° | 109.5° |
| N1 | C8 | H82C | 109.5° | 109.4° |
| N1 | C8 | H83C | 109.5° | 109.4° |
| C2 | N1 | C9 | 110.0° | 109.5° |
| C2 | N1 | C10 | 113.9° | 109.5° |
| N1 | C2 | C3 | 113.1° | 109.5° |
| N1 | C2 | C21 | 114.5° | 109.5° |
| N1 | C2 | H2 | 107.0° | 109.5° |
| C9 | N1 | C10 | 107.0° | 109.5° |
| N1 | C9 | H91C | 109.5° | 109.5° |
| N1 | C9 | H92C | 109.5° | 109.5° |
| N1 | C9 | H93C | 109.5° | 109.4° |
| N1 | C10 | H101 | 109.5° | 109.5° |
| N1 | C10 | H102 | 109.4° | 109.5° |
| N1 | C10 | H103 | 109.5° | 109.4° |
| O4 | C5 | O7 | 119.2° | 120.0° |
| O4 | C5 | C6 | 124.9° | 120.0° |
| C5 | O4 | H4 | 109.5° | 117.0° |
| O7 | C5 | C6 | 115.9° | 120.0° |
| C5 | C6 | C3 | 114.8° | 109.4° |
| C5 | C6 | H61C | 108.1° | 109.5° |
| C5 | C6 | H62C | 108.1° | 109.4° |
| C6 | C3 | C2 | 111.5° | 109.4° |
| C3 | C6 | H61C | 108.1° | 109.5° |
| C3 | C6 | H62C | 108.1° | 109.5° |
| C6 | C3 | H31C | 109.0° | 109.5° |
| C6 | C3 | H32C | 109.0° | 109.5° |
| C3 | C2 | C21 | 108.2° | 109.4° |
| C3 | C2 | H2 | 106.8° | 109.5° |
| C2 | C3 | H31C | 109.0° | 109.5° |
| C2 | C3 | H32C | 109.0° | 109.5° |
| C21 | C2 | H2 | 106.8° | 109.4° |
| C2 | C21 | H211 | 109.5° | 109.5° |
| C2 | C21 | H212 | 109.5° | 109.5° |
| C2 | C21 | H213 | 109.5° | 109.4° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H81C | C8 | H83C | 109.5° | 109.5° |
| H82C | C8 | H83C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H91C | C9 | H93C | 109.4° | 109.5° |
| H92C | C9 | H93C | 109.4° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.4° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.4° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N1 | C2 | C9 | 117.0° | 120.0° |
| C8 | N1 | C2 | C10 | 122.8° | 120.0° |
| C8 | N1 | C9 | C10 | 116.9° | 120.0° |
| C8 | N1 | C2 | C3 | 179.9° | 61.7° |
| C8 | N1 | C2 | C21 | 55.5° | 178.4° |
| N1 | C8 | H81C | H82C | 120.0° | 120.0° |
| N1 | C8 | H81C | H83C | 120.0° | 120.0° |
| N1 | C8 | H82C | H83C | 120.0° | 120.0° |
| C8 | N1 | C2 | H2 | 62.7° | 58.4° |
| C8 | N1 | C9 | H91C | 180.0° | 60.0° |
| C8 | N1 | C9 | H92C | 60.0° | 179.9° |
| C8 | N1 | C9 | H93C | 60.0° | 60.0° |
| C8 | N1 | C10 | H101 | 180.0° | 60.0° |
| C8 | N1 | C10 | H102 | 60.0° | 180.0° |
| C8 | N1 | C10 | H103 | 60.0° | 60.1° |
| C2 | N1 | C9 | C10 | 124.3° | 120.0° |
| N1 | C2 | C3 | C6 | 176.9° | 174.4° |
| N1 | C2 | C3 | C21 | 127.9° | 120.0° |
| N1 | C2 | C3 | H2 | 117.4° | 120.0° |
| N1 | C2 | C21 | H2 | 118.2° | 120.0° |
| C2 | N1 | C8 | H81C | 180.0° | 53.0° |
| C2 | N1 | C8 | H82C | 60.0° | 173.0° |
| C2 | N1 | C8 | H83C | 60.0° | 67.1° |
| C2 | N1 | C9 | H91C | 61.2° | 180.0° |
| C2 | N1 | C9 | H92C | 58.8° | 59.9° |
| C2 | N1 | C9 | H93C | 178.8° | 60.0° |
| C2 | N1 | C10 | H101 | 57.1° | 60.0° |
| C2 | N1 | C10 | H102 | 177.1° | 60.1° |
| C2 | N1 | C10 | H103 | 62.9° | 180.0° |
| N1 | C2 | C3 | H31C | 62.8° | 65.6° |
| N1 | C2 | C3 | H32C | 56.6° | 54.4° |
| N1 | C2 | C21 | H211 | 180.0° | 180.0° |
| N1 | C2 | C21 | H212 | 60.0° | 60.0° |
| N1 | C2 | C21 | H213 | 60.0° | 60.0° |
| C9 | N1 | C2 | C3 | 62.9° | 58.4° |
| C9 | N1 | C2 | C21 | 172.5° | 61.6° |
| C9 | N1 | C8 | H81C | 60.9° | 173.0° |
| C9 | N1 | C8 | H82C | 59.1° | 67.0° |
| C9 | N1 | C8 | H83C | 179.1° | 53.0° |
| C9 | N1 | C2 | H2 | 54.4° | 178.4° |
| N1 | C9 | H91C | H92C | 120.0° | 120.0° |
| N1 | C9 | H91C | H93C | 120.0° | 120.0° |
| N1 | C9 | H92C | H93C | 120.0° | 119.9° |
| C9 | N1 | C10 | H101 | 64.8° | 180.0° |
| C9 | N1 | C10 | H102 | 55.2° | 60.0° |
| C9 | N1 | C10 | H103 | 175.2° | 60.0° |
| C10 | N1 | C2 | C3 | 57.3° | 178.4° |
| C10 | N1 | C2 | C21 | 67.3° | 58.4° |
| C10 | N1 | C8 | H81C | 54.5° | 67.0° |
| C10 | N1 | C8 | H82C | 174.5° | 53.0° |
| C10 | N1 | C8 | H83C | 65.5° | 173.0° |
| C10 | N1 | C2 | H2 | 174.6° | 61.6° |
| C10 | N1 | C9 | H91C | 63.1° | 60.0° |
| C10 | N1 | C9 | H92C | 176.9° | 60.0° |
| C10 | N1 | C9 | H93C | 56.9° | 180.0° |
| N1 | C10 | H101 | H102 | 120.0° | 120.0° |
| N1 | C10 | H101 | H103 | 120.0° | 120.0° |
| N1 | C10 | H102 | H103 | 120.0° | 119.9° |
| O4 | C5 | O7 | C6 | 178.5° | 179.9° |
| O4 | C5 | C6 | C3 | 19.7° | 180.0° |
| O4 | C5 | C6 | H61C | 101.1° | 60.0° |
| O4 | C5 | C6 | H62C | 140.4° | 60.0° |
| O7 | C5 | C6 | C3 | 162.0° | 0.1° |
| O7 | C5 | O4 | H4 | 0.0° | 0.0° |
| O7 | C5 | C6 | H61C | 77.3° | 120.0° |
| O7 | C5 | C6 | H62C | 41.2° | 120.0° |
| C5 | C6 | C3 | H61C | 120.8° | 120.0° |
| C5 | C6 | C3 | H62C | 120.8° | 119.9° |
| C5 | C6 | C3 | C2 | 89.9° | 177.1° |
| C6 | C5 | O4 | H4 | 178.3° | 180.0° |
| C5 | C6 | H61C | H62C | 117.6° | 120.0° |
| C5 | C6 | C3 | H31C | 30.4° | 57.1° |
| C5 | C6 | C3 | H32C | 149.8° | 63.0° |
| C6 | C3 | C2 | H31C | 120.3° | 120.0° |
| C6 | C3 | C2 | H32C | 120.3° | 120.0° |
| C6 | C3 | C2 | C21 | 55.1° | 65.6° |
| C6 | C3 | C2 | H2 | 59.5° | 54.3° |
| C3 | C6 | H61C | H62C | 117.6° | 120.1° |
| C6 | C3 | H31C | H32C | 119.1° | 120.0° |
| C3 | C2 | C21 | H2 | 114.6° | 120.0° |
| C2 | C3 | C6 | H61C | 149.3° | 63.0° |
| C2 | C3 | C6 | H62C | 30.9° | 57.1° |
| C2 | C3 | H31C | H32C | 119.1° | 120.0° |
| C3 | C2 | C21 | H211 | 52.8° | 60.0° |
| C3 | C2 | C21 | H212 | 67.1° | 60.0° |
| C3 | C2 | C21 | H213 | 172.9° | 180.0° |
| C21 | C2 | C3 | H31C | 65.2° | 54.4° |
| C21 | C2 | C3 | H32C | 175.4° | 174.4° |
| C2 | C21 | H211 | H212 | 120.0° | 120.0° |
| C2 | C21 | H211 | H213 | 120.1° | 119.9° |
| C2 | C21 | H212 | H213 | 120.0° | 120.0° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
| H2 | C2 | C3 | H31C | 179.9° | 174.3° |
| H2 | C2 | C3 | H32C | 60.8° | 65.7° |
| H2 | C2 | C21 | H211 | 61.8° | 59.9° |
| H2 | C2 | C21 | H212 | 178.2° | 180.0° |
| H2 | C2 | C21 | H213 | 58.3° | 60.0° |
| H91C | C9 | H92C | H93C | 120.0° | 120.1° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H61C | C6 | C3 | H31C | 90.4° | 177.1° |
| H61C | C6 | C3 | H32C | 29.0° | 57.0° |
| H62C | C6 | C3 | H31C | 151.2° | 62.9° |
| H62C | C6 | C3 | H32C | 89.4° | 177.1° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
