MTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | N5 | sing | 1.47Å | 1.49Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | O | sing | 1.43Å | 1.46Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O | C16 | sing | 1.43Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | N5 | sing | 1.47Å | 1.49Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N5 | C11 | sing | 1.40Å | 1.41Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | N4 | sing | 1.37Å | 1.34Å | |
| N4 | C5 | doub | 1.32Å | 1.33Å | |
| C5 | N2 | sing | 1.34Å | 1.34Å | |
| C5 | N3 | sing | 1.36Å | 1.34Å | |
| N2 | C4 | doub | 1.32Å | 1.35Å | |
| N3 | C6 | doub | 1.29Å | 1.32Å | |
| C6 | C7 | sing | 1.52Å | 1.39Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C4 | sing | 1.52Å | 1.39Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.41Å | 1.40Å | |
| C3 | S | sing | 1.79Å | 1.71Å | Aromatic |
| C3 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| S | C | sing | 1.74Å | 1.71Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | N1 | sing | 1.31Å | 1.34Å | Aromatic |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C2 | H2C3 | sing | 1.09Å | 1.10Å | |
| N1 | C | doub | 1.33Å | 1.34Å | Aromatic |
| C | N | sing | 1.38Å | 1.34Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| N | HN2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | N5 | 108.9° | 109.5° |
| C15 | C14 | H141 | 109.8° | 109.5° |
| C15 | C14 | H142 | 109.7° | 109.5° |
| C14 | C15 | O | 112.7° | 109.7° |
| C14 | C15 | H151 | 107.7° | 109.4° |
| C14 | C15 | H152 | 108.4° | 109.4° |
| N5 | C14 | H141 | 109.8° | 109.4° |
| N5 | C14 | H142 | 109.6° | 109.5° |
| C14 | N5 | C17 | 118.5° | 106.7° |
| C14 | N5 | C11 | 120.8° | 106.7° |
| H141 | C14 | H142 | 109.1° | 109.4° |
| O | C15 | H151 | 107.6° | 109.5° |
| O | C15 | H152 | 108.4° | 109.4° |
| C15 | O | C16 | 114.3° | 107.2° |
| H151 | C15 | H152 | 112.1° | 109.4° |
| O | C16 | C17 | 111.0° | 109.7° |
| O | C16 | H161 | 108.6° | 109.4° |
| O | C16 | H162 | 108.9° | 109.4° |
| C17 | C16 | H161 | 108.6° | 109.4° |
| C17 | C16 | H162 | 109.0° | 109.5° |
| C16 | C17 | N5 | 111.3° | 109.5° |
| C16 | C17 | H171 | 108.4° | 109.4° |
| C16 | C17 | H172 | 108.9° | 109.4° |
| H161 | C16 | H162 | 110.7° | 109.4° |
| N5 | C17 | H171 | 108.5° | 109.5° |
| N5 | C17 | H172 | 108.9° | 109.5° |
| C17 | N5 | C11 | 120.4° | 106.7° |
| H171 | C17 | H172 | 110.9° | 109.4° |
| N5 | C11 | C12 | 118.5° | 119.9° |
| N5 | C11 | C10 | 121.8° | 119.9° |
| C12 | C11 | C10 | 119.6° | 120.2° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C11 | C10 | C9 | 119.8° | 120.1° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C13 | C12 | H12 | 119.8° | 119.9° |
| C12 | C13 | C8 | 120.4° | 119.9° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C8 | C13 | H13 | 119.8° | 120.1° |
| C13 | C8 | C9 | 119.3° | 119.8° |
| C13 | C8 | N4 | 117.6° | 120.1° |
| C9 | C10 | H10 | 120.1° | 119.9° |
| C10 | C9 | C8 | 120.5° | 119.9° |
| C10 | C9 | H9 | 119.8° | 120.1° |
| C8 | C9 | H9 | 119.8° | 120.1° |
| C9 | C8 | N4 | 123.0° | 120.0° |
| C8 | N4 | C5 | 123.5° | 120.0° |
| N4 | C5 | N2 | 121.5° | 117.8° |
| N4 | C5 | N3 | 118.8° | 117.8° |
| N2 | C5 | N3 | 119.7° | 124.4° |
| C5 | N2 | C4 | 121.5° | 121.7° |
| C5 | N3 | C6 | 121.5° | 122.2° |
| N2 | C4 | C7 | 118.8° | 117.5° |
| N2 | C4 | C3 | 120.3° | 121.3° |
| N3 | C6 | C7 | 120.4° | 117.8° |
| N3 | C6 | H6 | 119.8° | 121.1° |
| C7 | C6 | H6 | 119.8° | 121.1° |
| C6 | C7 | C4 | 118.0° | 116.4° |
| C6 | C7 | H7C1 | 104.7° | 108.1° |
| C6 | C7 | H7C2 | 106.7° | 108.0° |
| C4 | C7 | H7C1 | 104.7° | 108.5° |
| C4 | C7 | H7C2 | 106.7° | 107.7° |
| C7 | C4 | C3 | 120.6° | 121.2° |
| H7C1 | C7 | H7C2 | 116.4° | 107.9° |
| C4 | C3 | S | 127.2° | 129.7° |
| C4 | C3 | C1 | 126.2° | 129.7° |
| S | C3 | C1 | 106.2° | 100.6° |
| C3 | S | C | 94.2° | 97.5° |
| C3 | C1 | C2 | 121.7° | 121.2° |
| C3 | C1 | N1 | 115.9° | 117.6° |
| S | C | N1 | 109.3° | 102.7° |
| S | C | N | 125.2° | 128.7° |
| C2 | C1 | N1 | 122.3° | 121.2° |
| C1 | C2 | H2C1 | 109.5° | 109.5° |
| C1 | C2 | H2C2 | 109.5° | 109.5° |
| C1 | C2 | H2C3 | 109.5° | 109.5° |
| C1 | N1 | C | 114.3° | 121.6° |
| H2C1 | C2 | H2C2 | 109.5° | 109.5° |
| H2C1 | C2 | H2C3 | 109.5° | 109.4° |
| H2C2 | C2 | H2C3 | 109.5° | 109.5° |
| N1 | C | N | 125.5° | 128.7° |
| C | N | HN1 | 127.5° | 120.0° |
| C | N | HN2 | 104.9° | 120.0° |
| HN1 | N | HN2 | 127.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | N5 | H141 | 120.2° | 120.0° |
| C15 | C14 | N5 | H142 | 120.0° | 120.0° |
| C15 | C14 | H141 | H142 | 120.2° | 120.0° |
| C14 | C15 | O | H151 | 118.6° | 120.1° |
| C14 | C15 | O | H152 | 120.0° | 120.1° |
| C14 | C15 | H151 | H152 | 119.1° | 119.8° |
| C14 | C15 | O | C16 | 58.0° | 63.2° |
| C15 | C14 | N5 | C17 | 45.7° | 59.3° |
| C15 | C14 | N5 | C11 | 128.6° | 173.0° |
| N5 | C14 | H141 | H142 | 120.2° | 120.0° |
| N5 | C14 | C15 | O | 49.3° | 62.9° |
| N5 | C14 | C15 | H151 | 167.8° | 177.0° |
| N5 | C14 | C15 | H152 | 70.7° | 57.2° |
| C14 | N5 | C17 | C16 | 46.0° | 59.3° |
| C14 | N5 | C17 | C11 | 174.4° | 113.8° |
| C14 | N5 | C17 | H171 | 73.2° | 60.7° |
| C14 | N5 | C17 | H172 | 166.0° | 179.3° |
| C14 | N5 | C11 | C12 | 17.4° | 66.3° |
| C14 | N5 | C11 | C10 | 166.0° | 113.7° |
| H141 | C14 | C15 | O | 169.5° | 177.1° |
| H141 | C14 | C15 | H151 | 72.0° | 57.0° |
| H141 | C14 | C15 | H152 | 49.5° | 62.8° |
| H141 | C14 | N5 | C17 | 165.9° | 179.3° |
| H141 | C14 | N5 | C11 | 8.4° | 66.9° |
| H142 | C14 | C15 | O | 70.7° | 57.2° |
| H142 | C14 | C15 | H151 | 47.9° | 63.0° |
| H142 | C14 | C15 | H152 | 169.3° | 177.3° |
| H142 | C14 | N5 | C17 | 74.2° | 60.8° |
| H142 | C14 | N5 | C11 | 111.4° | 53.0° |
| O | C15 | H151 | H152 | 119.1° | 119.9° |
| C15 | O | C16 | C17 | 56.1° | 63.2° |
| C15 | O | C16 | H161 | 175.5° | 176.8° |
| C15 | O | C16 | H162 | 63.9° | 56.9° |
| H151 | C15 | O | C16 | 176.6° | 176.8° |
| H152 | C15 | O | C16 | 62.1° | 56.9° |
| O | C16 | C17 | H161 | 119.4° | 120.0° |
| O | C16 | C17 | H162 | 120.0° | 120.1° |
| O | C16 | H161 | H162 | 119.6° | 119.9° |
| O | C16 | C17 | N5 | 48.0° | 62.9° |
| O | C16 | C17 | H171 | 71.2° | 57.2° |
| O | C16 | C17 | H172 | 168.0° | 177.1° |
| C17 | C16 | H161 | H162 | 119.6° | 119.9° |
| C16 | C17 | N5 | H171 | 119.2° | 120.0° |
| C16 | C17 | N5 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 119.5° | 119.9° |
| C16 | C17 | N5 | C11 | 128.4° | 173.1° |
| H161 | C16 | C17 | N5 | 167.4° | 177.1° |
| H161 | C16 | C17 | H171 | 48.2° | 62.8° |
| H161 | C16 | C17 | H172 | 72.6° | 57.0° |
| H162 | C16 | C17 | N5 | 72.0° | 57.2° |
| H162 | C16 | C17 | H171 | 168.8° | 177.2° |
| H162 | C16 | C17 | H172 | 48.0° | 62.9° |
| N5 | C17 | H171 | H172 | 119.5° | 120.0° |
| C17 | N5 | C11 | C12 | 156.8° | 180.0° |
| C17 | N5 | C11 | C10 | 19.8° | 0.0° |
| H171 | C17 | N5 | C11 | 112.4° | 53.1° |
| H172 | C17 | N5 | C11 | 8.4° | 66.9° |
| N5 | C11 | C12 | C10 | 176.7° | 180.0° |
| N5 | C11 | C12 | C13 | 178.8° | 180.0° |
| N5 | C11 | C12 | H12 | 1.2° | 0.0° |
| N5 | C11 | C10 | C9 | 177.6° | 179.7° |
| N5 | C11 | C10 | H10 | 2.4° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 1.0° | 0.1° |
| C11 | C12 | C13 | H13 | 179.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.0° | 0.3° |
| C12 | C11 | C10 | H10 | 179.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.1° | 0.0° |
| C10 | C11 | C12 | H12 | 177.9° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 1.2° | 0.6° |
| C11 | C10 | C9 | H9 | 178.8° | 180.0° |
| C12 | C13 | C8 | H13 | 180.0° | 179.9° |
| C12 | C13 | C8 | C9 | 1.2° | 0.3° |
| C12 | C13 | C8 | N4 | 177.7° | 179.9° |
| H12 | C12 | C13 | C8 | 179.0° | 180.0° |
| H12 | C12 | C13 | H13 | 1.0° | 0.0° |
| C13 | C8 | C9 | C10 | 2.3° | 0.6° |
| C13 | C8 | C9 | N4 | 176.3° | 179.7° |
| C13 | C8 | C9 | H9 | 177.7° | 179.9° |
| C13 | C8 | N4 | C5 | 161.3° | 135.0° |
| H13 | C13 | C8 | C9 | 178.8° | 179.7° |
| H13 | C13 | C8 | N4 | 2.4° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.5° |
| C10 | C9 | C8 | N4 | 178.6° | 179.7° |
| H10 | C10 | C9 | C8 | 178.8° | 179.7° |
| H10 | C10 | C9 | H9 | 1.2° | 0.3° |
| C9 | C8 | N4 | C5 | 22.3° | 45.3° |
| H9 | C9 | C8 | N4 | 1.4° | 0.2° |
| C8 | N4 | C5 | N2 | 24.2° | 180.0° |
| C8 | N4 | C5 | N3 | 157.4° | 0.0° |
| N4 | C5 | N2 | N3 | 178.4° | 180.0° |
| N4 | C5 | N2 | C4 | 179.0° | 180.0° |
| N4 | C5 | N3 | C6 | 179.4° | 180.0° |
| N2 | C5 | N3 | C6 | 2.2° | 0.0° |
| C5 | N2 | C4 | C7 | 1.4° | 0.2° |
| C5 | N2 | C4 | C3 | 176.1° | 180.0° |
| N3 | C5 | N2 | C4 | 0.6° | 0.0° |
| C5 | N3 | C6 | C7 | 1.7° | 0.3° |
| C5 | N3 | C6 | H6 | 178.2° | 179.9° |
| N2 | C4 | C7 | C6 | 1.8° | 0.5° |
| N2 | C4 | C7 | C3 | 174.7° | 179.7° |
| N2 | C4 | C7 | H7C1 | 117.7° | 121.6° |
| N2 | C4 | C7 | H7C2 | 118.2° | 121.9° |
| N2 | C4 | C3 | S | 1.6° | 180.0° |
| N2 | C4 | C3 | C1 | 172.9° | 0.4° |
| N3 | C6 | C7 | H6 | 180.0° | 179.8° |
| N3 | C6 | C7 | C4 | 0.2° | 0.5° |
| N3 | C6 | C7 | H7C1 | 116.2° | 121.8° |
| N3 | C6 | C7 | H7C2 | 119.8° | 121.8° |
| C6 | C7 | C4 | H7C1 | 116.0° | 122.1° |
| C6 | C7 | C4 | H7C2 | 120.0° | 121.4° |
| C6 | C7 | H7C1 | H7C2 | 117.5° | 116.6° |
| C6 | C7 | C4 | C3 | 176.5° | 179.8° |
| H6 | C6 | C7 | C4 | 179.8° | 179.7° |
| H6 | C6 | C7 | H7C1 | 63.8° | 58.0° |
| H6 | C6 | C7 | H7C2 | 60.2° | 58.5° |
| C4 | C7 | H7C1 | H7C2 | 117.6° | 116.4° |
| C7 | C4 | C3 | S | 173.0° | 0.3° |
| C7 | C4 | C3 | C1 | 1.7° | 179.4° |
| H7C1 | C7 | C4 | C3 | 67.5° | 58.1° |
| H7C2 | C7 | C4 | C3 | 56.5° | 58.3° |
| C4 | C3 | S | C1 | 172.7° | 179.7° |
| C4 | C3 | S | C | 175.4° | 180.0° |
| C4 | C3 | C1 | C2 | 6.1° | 0.2° |
| C4 | C3 | C1 | N1 | 176.2° | 180.0° |
| S | C3 | C1 | C2 | 178.8° | 179.9° |
| S | C3 | C1 | N1 | 3.4° | 0.3° |
| C3 | S | C | N1 | 1.6° | 0.2° |
| C3 | S | C | N | 178.3° | 179.8° |
| C1 | C3 | S | C | 2.7° | 0.3° |
| C3 | C1 | C2 | N1 | 177.6° | 179.8° |
| C3 | C1 | C2 | H2C1 | 58.1° | 90.3° |
| C3 | C1 | C2 | H2C2 | 178.1° | 29.7° |
| C3 | C1 | C2 | H2C3 | 61.9° | 149.8° |
| C3 | C1 | N1 | C | 2.4° | 0.2° |
| S | C | N1 | C1 | 0.2° | 0.1° |
| S | C | N1 | N | 179.9° | 180.0° |
| S | C | N | HN1 | 179.9° | 180.0° |
| S | C | N | HN2 | 0.1° | 0.1° |
| C1 | C2 | H2C1 | H2C2 | 120.0° | 120.0° |
| C1 | C2 | H2C1 | H2C3 | 120.0° | 120.0° |
| C1 | C2 | H2C2 | H2C3 | 120.0° | 120.1° |
| C2 | C1 | N1 | C | 179.8° | 179.9° |
| N1 | C1 | C2 | H2C1 | 124.3° | 90.0° |
| N1 | C1 | C2 | H2C2 | 4.3° | 150.0° |
| N1 | C1 | C2 | H2C3 | 115.7° | 30.0° |
| C1 | N1 | C | N | 179.9° | 180.0° |
| H2C1 | C2 | H2C2 | H2C3 | 120.0° | 119.9° |
| N1 | C | N | HN1 | 0.0° | 0.0° |
| N1 | C | N | HN2 | 180.0° | 180.0° |
| C | N | HN1 | HN2 | 180.0° | 180.0° |
