MD4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | N8 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.33Å | Aromatic |
| N8 | N9 | doub | 1.29Å | 1.40Å | Aromatic |
| N10 | N9 | sing | 1.29Å | 1.39Å | Aromatic |
| N10 | C19 | sing | 1.47Å | 1.48Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C19 | C17 | sing | 1.53Å | 1.54Å | |
| C18 | C12 | sing | 1.55Å | 1.53Å | |
| C13 | C12 | sing | 1.55Å | 1.53Å | |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C17 | C15 | sing | 1.54Å | 1.53Å | |
| C12 | N16 | sing | 1.49Å | 1.48Å | |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| C15 | N16 | sing | 1.49Å | 1.47Å | |
| N16 | C20 | sing | 1.47Å | 1.49Å | |
| N16 | C21 | sing | 1.47Å | 1.47Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 119.6° | 120.9° |
| C1 | N2 | C3 | 122.8° | 122.0° |
| N2 | C1 | H1 | 120.2° | 119.6° |
| C1 | C6 | C5 | 119.0° | 119.0° |
| C1 | C6 | H6 | 120.5° | 120.5° |
| C6 | C1 | H1 | 120.2° | 119.5° |
| N2 | C3 | C4 | 119.5° | 120.9° |
| N2 | C3 | H3 | 120.2° | 119.5° |
| C6 | C5 | C4 | 120.3° | 118.2° |
| C6 | C5 | C7 | 119.5° | 120.9° |
| C5 | C6 | H6 | 120.5° | 120.5° |
| C3 | C4 | C5 | 118.8° | 119.0° |
| C3 | C4 | H4 | 120.7° | 120.5° |
| C4 | C3 | H3 | 120.2° | 119.6° |
| C4 | C5 | C7 | 120.2° | 120.9° |
| C5 | C4 | H4 | 120.6° | 120.5° |
| C5 | C7 | C11 | 125.0° | 126.9° |
| C5 | C7 | N8 | 125.6° | 126.9° |
| C11 | C7 | N8 | 109.3° | 106.2° |
| C7 | C11 | N10 | 106.7° | 106.1° |
| C7 | C11 | H11 | 126.7° | 126.9° |
| C7 | N8 | N9 | 108.4° | 108.7° |
| C11 | N10 | N9 | 111.3° | 108.5° |
| C11 | N10 | C19 | 132.2° | 125.8° |
| N10 | C11 | H11 | 126.7° | 127.0° |
| N8 | N9 | N10 | 104.3° | 110.5° |
| N9 | N10 | C19 | 116.4° | 125.7° |
| N10 | C19 | C18 | 109.3° | 109.4° |
| N10 | C19 | C17 | 109.5° | 109.2° |
| N10 | C19 | H19 | 109.2° | 109.4° |
| C18 | C19 | C17 | 111.9° | 109.7° |
| C19 | C18 | C12 | 110.3° | 108.9° |
| C18 | C19 | H19 | 108.6° | 109.5° |
| C19 | C18 | H182 | 109.3° | 109.5° |
| C19 | C18 | H181 | 109.2° | 109.6° |
| C19 | C17 | C15 | 111.6° | 108.9° |
| C19 | C17 | H172 | 108.9° | 109.6° |
| C19 | C17 | H171 | 108.9° | 109.6° |
| C17 | C19 | H19 | 108.4° | 109.6° |
| C18 | C12 | C13 | 108.8° | 108.2° |
| C18 | C12 | N16 | 112.0° | 106.4° |
| C12 | C18 | H182 | 109.3° | 109.4° |
| C12 | C18 | H181 | 109.3° | 109.8° |
| C18 | C12 | H12 | 110.3° | 112.4° |
| C12 | C13 | C14 | 104.0° | 104.9° |
| C13 | C12 | N16 | 104.1° | 104.1° |
| C12 | C13 | H132 | 110.8° | 110.3° |
| C12 | C13 | H131 | 110.8° | 110.3° |
| C13 | C12 | H12 | 110.3° | 112.2° |
| C13 | C14 | C15 | 104.0° | 104.8° |
| C13 | C14 | H141 | 110.8° | 110.3° |
| C13 | C14 | H142 | 110.8° | 110.4° |
| C14 | C13 | H132 | 110.8° | 110.2° |
| C14 | C13 | H131 | 110.8° | 110.5° |
| C17 | C15 | C14 | 108.8° | 108.4° |
| C17 | C15 | N16 | 111.2° | 107.3° |
| C17 | C15 | H15 | 110.5° | 112.1° |
| C15 | C17 | H172 | 108.9° | 109.6° |
| C15 | C17 | H171 | 108.9° | 109.6° |
| C12 | N16 | C15 | 100.5° | 103.6° |
| C12 | N16 | C20 | 115.0° | 110.5° |
| C12 | N16 | C21 | 110.6° | 110.6° |
| N16 | C12 | H12 | 111.1° | 113.0° |
| C14 | C15 | N16 | 104.0° | 104.2° |
| C14 | C15 | H15 | 110.7° | 112.2° |
| C15 | C14 | H141 | 110.8° | 110.4° |
| C15 | C14 | H142 | 110.8° | 110.3° |
| C15 | N16 | C20 | 114.8° | 110.6° |
| C15 | N16 | C21 | 111.1° | 110.7° |
| N16 | C15 | H15 | 111.3° | 112.2° |
| C20 | N16 | C21 | 104.9° | 110.6° |
| N16 | C20 | H201 | 109.5° | 109.5° |
| N16 | C20 | H202 | 109.5° | 109.5° |
| N16 | C20 | H203 | 109.5° | 109.4° |
| N16 | C21 | H212 | 109.5° | 109.5° |
| N16 | C21 | H213 | 109.5° | 109.4° |
| N16 | C21 | H211 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H213 | C21 | H211 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 110.4° |
| H132 | C13 | H131 | 109.5° | 110.4° |
| H172 | C17 | H171 | 109.5° | 109.6° |
| H182 | C18 | H181 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | H1 | 180.0° | 179.9° |
| N2 | C1 | C6 | C5 | 1.2° | 0.1° |
| C1 | N2 | C3 | C4 | 0.3° | 0.5° |
| N2 | C1 | C6 | H6 | 178.8° | 180.0° |
| C1 | N2 | C3 | H3 | 179.6° | 179.9° |
| C6 | C1 | N2 | C3 | 0.5° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 1.6° | 0.1° |
| C1 | C6 | C5 | C7 | 179.0° | 179.7° |
| N2 | C3 | C4 | H3 | 180.0° | 179.5° |
| N2 | C3 | C4 | C5 | 0.8° | 0.5° |
| C3 | N2 | C1 | H1 | 179.4° | 179.7° |
| N2 | C3 | C4 | H4 | 179.2° | 179.5° |
| C6 | C5 | C4 | C3 | 1.4° | 0.2° |
| C6 | C5 | C4 | C7 | 177.4° | 179.8° |
| C6 | C5 | C7 | C11 | 22.6° | 0.2° |
| C6 | C5 | C7 | N8 | 160.3° | 179.9° |
| C5 | C6 | C1 | H1 | 178.8° | 180.0° |
| C6 | C5 | C4 | H4 | 178.6° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 178.8° | 180.0° |
| C4 | C5 | C7 | C11 | 154.9° | 180.0° |
| C4 | C5 | C7 | N8 | 22.3° | 0.3° |
| C4 | C5 | C6 | H6 | 178.4° | 180.0° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C5 | C7 | C11 | N8 | 177.5° | 179.7° |
| C5 | C7 | C11 | N10 | 178.1° | 179.9° |
| C5 | C7 | N8 | N9 | 177.7° | 179.9° |
| C5 | C7 | C11 | H11 | 1.9° | 0.4° |
| C7 | C5 | C6 | H6 | 1.0° | 0.2° |
| C7 | C5 | C4 | H4 | 1.2° | 0.0° |
| C7 | C11 | N10 | H11 | 180.0° | 179.5° |
| C11 | C7 | N8 | N9 | 0.2° | 0.2° |
| C7 | C11 | N10 | N9 | 0.7° | 0.4° |
| C7 | C11 | N10 | C19 | 179.1° | 179.9° |
| N8 | C7 | C11 | N10 | 0.6° | 0.4° |
| C7 | N8 | N9 | N10 | 0.2° | 0.1° |
| N8 | C7 | C11 | H11 | 179.5° | 179.9° |
| C11 | N10 | N9 | N8 | 0.5° | 0.3° |
| C11 | N10 | N9 | C19 | 178.7° | 179.7° |
| C11 | N10 | C19 | C18 | 124.1° | 85.3° |
| C11 | N10 | C19 | C17 | 113.0° | 34.8° |
| C11 | N10 | C19 | H19 | 5.4° | 154.8° |
| N8 | N9 | N10 | C19 | 179.3° | 180.0° |
| N9 | N10 | C19 | C18 | 57.5° | 95.1° |
| N9 | N10 | C19 | C17 | 65.4° | 144.8° |
| N9 | N10 | C19 | H19 | 176.2° | 24.8° |
| N9 | N10 | C11 | H11 | 179.3° | 180.0° |
| N10 | C19 | C18 | C17 | 121.4° | 119.8° |
| N10 | C19 | C18 | H19 | 119.0° | 119.8° |
| N10 | C19 | C17 | H19 | 119.0° | 119.8° |
| N10 | C19 | C18 | C12 | 164.4° | 174.1° |
| N10 | C19 | C17 | C15 | 164.2° | 174.0° |
| N10 | C19 | C17 | H172 | 43.9° | 66.2° |
| N10 | C19 | C17 | H171 | 75.5° | 54.1° |
| N10 | C19 | C18 | H182 | 75.5° | 66.3° |
| N10 | C19 | C18 | H181 | 44.2° | 54.0° |
| C19 | N10 | C11 | H11 | 0.9° | 0.4° |
| C18 | C19 | C17 | H19 | 119.7° | 120.2° |
| C19 | C18 | C12 | H182 | 120.1° | 119.7° |
| C19 | C18 | C12 | H181 | 120.1° | 120.0° |
| C19 | C18 | C12 | C13 | 53.8° | 47.1° |
| C18 | C19 | C17 | C15 | 42.8° | 54.0° |
| C19 | C18 | C12 | N16 | 60.6° | 64.2° |
| C18 | C19 | C17 | H172 | 77.5° | 173.8° |
| C18 | C19 | C17 | H171 | 163.1° | 65.9° |
| C19 | C18 | H182 | H181 | 119.6° | 120.3° |
| C19 | C18 | C12 | H12 | 175.0° | 171.6° |
| C17 | C19 | C18 | C12 | 42.9° | 54.2° |
| C19 | C17 | C15 | H172 | 120.3° | 119.8° |
| C19 | C17 | C15 | H171 | 120.3° | 119.9° |
| C19 | C17 | C15 | C14 | 55.0° | 47.9° |
| C19 | C17 | C15 | N16 | 59.0° | 64.1° |
| C19 | C17 | C15 | H15 | 176.8° | 172.3° |
| C19 | C17 | H172 | H171 | 119.0° | 120.3° |
| C17 | C19 | C18 | H182 | 163.1° | 173.8° |
| C17 | C19 | C18 | H181 | 77.2° | 65.8° |
| C18 | C12 | C13 | N16 | 119.6° | 112.9° |
| C18 | C12 | C13 | H12 | 121.2° | 124.6° |
| C18 | C12 | C13 | C14 | 92.5° | 87.9° |
| C18 | C12 | N16 | H12 | 123.9° | 123.8° |
| C18 | C12 | N16 | C15 | 71.6° | 72.8° |
| C18 | C12 | N16 | C20 | 52.3° | 45.7° |
| C18 | C12 | N16 | C21 | 170.9° | 168.6° |
| C18 | C12 | C13 | H132 | 26.6° | 153.4° |
| C18 | C12 | C13 | H131 | 148.4° | 31.1° |
| C12 | C18 | C19 | H19 | 76.6° | 66.1° |
| C12 | C18 | H182 | H181 | 119.6° | 120.4° |
| C12 | C13 | C14 | H132 | 119.1° | 118.7° |
| C12 | C13 | C14 | H131 | 119.1° | 118.9° |
| C13 | C12 | N16 | H12 | 118.7° | 122.0° |
| C12 | C13 | C14 | C15 | 1.6° | 0.2° |
| C13 | C12 | N16 | C15 | 45.7° | 41.4° |
| C13 | C12 | N16 | C20 | 169.6° | 159.9° |
| C13 | C12 | N16 | C21 | 71.7° | 77.2° |
| C12 | C13 | C14 | H141 | 120.7° | 118.7° |
| C12 | C13 | C14 | H142 | 117.5° | 119.0° |
| C12 | C13 | H132 | H131 | 122.5° | 122.3° |
| C13 | C12 | C18 | H182 | 66.3° | 72.6° |
| C13 | C12 | C18 | H181 | 173.9° | 167.1° |
| C13 | C14 | C15 | C17 | 88.7° | 88.8° |
| C14 | C13 | C12 | N16 | 27.1° | 25.0° |
| C13 | C14 | C15 | H141 | 119.1° | 118.8° |
| C13 | C14 | C15 | H142 | 119.1° | 118.9° |
| C13 | C14 | C15 | N16 | 29.9° | 25.2° |
| C13 | C14 | C15 | H15 | 149.6° | 146.9° |
| C13 | C14 | H141 | H142 | 122.5° | 122.3° |
| C14 | C13 | H132 | H131 | 122.5° | 122.4° |
| C14 | C13 | C12 | H12 | 146.4° | 147.5° |
| C17 | C15 | N16 | C12 | 70.0° | 73.2° |
| C17 | C15 | C14 | N16 | 118.6° | 114.0° |
| C17 | C15 | C14 | H15 | 121.7° | 124.4° |
| C17 | C15 | N16 | H15 | 123.7° | 123.6° |
| C17 | C15 | N16 | C20 | 54.0° | 45.3° |
| C17 | C15 | N16 | C21 | 172.9° | 168.2° |
| C17 | C15 | C14 | H141 | 30.4° | 152.4° |
| C17 | C15 | C14 | H142 | 152.2° | 30.1° |
| C15 | C17 | H172 | H171 | 119.1° | 120.3° |
| C15 | C17 | C19 | H19 | 76.8° | 66.2° |
| C12 | N16 | C15 | C14 | 46.9° | 41.6° |
| C12 | N16 | C15 | C20 | 124.0° | 118.5° |
| C12 | N16 | C15 | C21 | 117.1° | 118.6° |
| C12 | N16 | C20 | C21 | 121.8° | 122.9° |
| C12 | N16 | C21 | H212 | 180.0° | 176.3° |
| C12 | N16 | C21 | H213 | 60.0° | 56.3° |
| C12 | N16 | C21 | H211 | 60.0° | 63.6° |
| C12 | N16 | C20 | H201 | 180.0° | 61.9° |
| C12 | N16 | C20 | H202 | 60.0° | 58.1° |
| C12 | N16 | C20 | H203 | 60.0° | 178.1° |
| C12 | N16 | C15 | H15 | 166.2° | 163.2° |
| N16 | C12 | C13 | H132 | 146.2° | 93.7° |
| N16 | C12 | C13 | H131 | 92.0° | 144.0° |
| N16 | C12 | C18 | H182 | 179.2° | 176.1° |
| N16 | C12 | C18 | H181 | 59.5° | 55.7° |
| C14 | C15 | N16 | H15 | 119.3° | 121.7° |
| C14 | C15 | N16 | C20 | 171.0° | 160.0° |
| C14 | C15 | N16 | C21 | 70.1° | 77.0° |
| C15 | C14 | H141 | H142 | 122.6° | 122.3° |
| C15 | C14 | C13 | H132 | 117.5° | 118.9° |
| C15 | C14 | C13 | H131 | 120.7° | 118.8° |
| C14 | C15 | C17 | H172 | 175.3° | 71.9° |
| C14 | C15 | C17 | H171 | 65.3° | 167.8° |
| C15 | N16 | C20 | C21 | 122.3° | 123.0° |
| C15 | N16 | C21 | H212 | 69.3° | 62.1° |
| C15 | N16 | C21 | H213 | 50.7° | 57.9° |
| C15 | N16 | C21 | H211 | 170.7° | 177.9° |
| C15 | N16 | C20 | H201 | 64.1° | 176.1° |
| C15 | N16 | C20 | H202 | 175.9° | 56.0° |
| C15 | N16 | C20 | H203 | 55.9° | 64.0° |
| N16 | C15 | C14 | H141 | 149.0° | 93.6° |
| N16 | C15 | C14 | H142 | 89.3° | 144.1° |
| N16 | C15 | C17 | H172 | 61.3° | 176.1° |
| N16 | C15 | C17 | H171 | 179.3° | 55.9° |
| C15 | N16 | C12 | H12 | 164.5° | 163.4° |
| C20 | N16 | C21 | H212 | 55.4° | 60.9° |
| C20 | N16 | C21 | H213 | 175.4° | 179.1° |
| C20 | N16 | C21 | H211 | 64.6° | 59.2° |
| N16 | C20 | H201 | H202 | 120.0° | 120.1° |
| N16 | C20 | H201 | H203 | 120.0° | 120.0° |
| N16 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | N16 | C15 | H15 | 69.7° | 78.3° |
| C20 | N16 | C12 | H12 | 71.7° | 78.1° |
| N16 | C21 | H212 | H213 | 120.0° | 120.0° |
| N16 | C21 | H212 | H211 | 120.0° | 120.1° |
| N16 | C21 | H213 | H211 | 120.0° | 120.0° |
| C21 | N16 | C20 | H201 | 58.2° | 61.0° |
| C21 | N16 | C20 | H202 | 61.8° | 179.0° |
| C21 | N16 | C20 | H203 | 178.2° | 59.0° |
| C21 | N16 | C15 | H15 | 49.2° | 44.6° |
| C21 | N16 | C12 | H12 | 47.0° | 44.8° |
| H212 | C21 | H213 | H211 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 119.9° |
| H15 | C15 | C14 | H141 | 91.3° | 28.0° |
| H15 | C15 | C14 | H142 | 30.4° | 94.2° |
| H15 | C15 | C17 | H172 | 62.9° | 52.5° |
| H15 | C15 | C17 | H171 | 56.5° | 67.7° |
| H141 | C14 | C13 | H132 | 1.6° | 0.0° |
| H141 | C14 | C13 | H131 | 120.1° | 122.3° |
| H142 | C14 | C13 | H132 | 123.4° | 122.3° |
| H142 | C14 | C13 | H131 | 1.6° | 0.1° |
| H132 | C13 | C12 | H12 | 94.5° | 28.8° |
| H131 | C13 | C12 | H12 | 27.2° | 93.5° |
| H172 | C17 | C19 | H19 | 162.9° | 53.6° |
| H171 | C17 | C19 | H19 | 43.5° | 173.9° |
| H19 | C19 | C18 | H182 | 43.5° | 53.5° |
| H19 | C19 | C18 | H181 | 163.3° | 173.8° |
| H182 | C18 | C12 | H12 | 54.9° | 51.9° |
| H181 | C18 | C12 | H12 | 64.9° | 68.4° |
| H6 | C6 | C1 | H1 | 1.2° | 0.1° |
| H4 | C4 | C3 | H3 | 0.8° | 0.0° |
