MKC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C13 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N8 | sing | 1.37Å | 1.38Å | |
| C7 | C12 | doub | 1.35Å | 1.37Å | |
| C7 | C13 | sing | 1.51Å | 1.52Å | |
| N8 | C9 | sing | 1.34Å | 1.39Å | |
| N8 | C17 | sing | 1.46Å | 1.48Å | |
| C9 | O9 | doub | 1.22Å | 1.23Å | |
| C9 | N10 | sing | 1.35Å | 1.37Å | |
| N10 | C11 | sing | 1.35Å | 1.39Å | |
| N10 | HN1 | sing | 0.97Å | 1.02Å | |
| C11 | O11 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.42Å | 1.43Å | |
| C12 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C14 | H14 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å | |
| C17 | O17 | sing | 1.43Å | 1.43Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| O17 | C18 | sing | 1.43Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.48Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.5° | 120.0° |
| C2 | C1 | C13 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | H2 | 119.7° | 119.9° |
| C6 | C1 | C13 | 121.1° | 120.0° |
| C1 | C6 | C5 | 120.9° | 120.0° |
| C1 | C6 | H6 | 119.6° | 120.0° |
| C1 | C13 | C7 | 115.8° | 109.4° |
| C1 | C13 | H131 | 109.9° | 109.5° |
| C1 | C13 | H132 | 109.9° | 109.5° |
| C3 | C2 | H2 | 119.6° | 120.1° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.1° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H4 | 120.7° | 120.0° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.0° |
| C6 | C5 | H5 | 120.7° | 120.0° |
| C5 | C6 | H6 | 119.5° | 119.9° |
| N8 | C7 | C12 | 119.9° | 119.7° |
| N8 | C7 | C13 | 118.0° | 120.1° |
| C7 | N8 | C9 | 122.2° | 120.6° |
| C7 | N8 | C17 | 120.3° | 119.7° |
| C12 | C7 | C13 | 121.9° | 120.2° |
| C7 | C12 | C11 | 121.0° | 119.2° |
| C7 | C12 | C14 | 126.0° | 120.4° |
| C7 | C13 | H131 | 109.9° | 109.5° |
| C7 | C13 | H132 | 109.9° | 109.5° |
| C9 | N8 | C17 | 117.3° | 119.7° |
| N8 | C9 | O9 | 122.7° | 119.6° |
| N8 | C9 | N10 | 116.0° | 120.9° |
| N8 | C17 | O17 | 111.9° | 109.5° |
| N8 | C17 | H171 | 111.3° | 109.5° |
| N8 | C17 | H172 | 111.3° | 109.5° |
| O9 | C9 | N10 | 121.3° | 119.5° |
| C9 | N10 | C11 | 126.0° | 120.3° |
| C9 | N10 | HN1 | 116.4° | 119.9° |
| C11 | N10 | HN1 | 117.6° | 119.8° |
| N10 | C11 | O11 | 120.9° | 120.4° |
| N10 | C11 | C12 | 115.0° | 119.3° |
| O11 | C11 | C12 | 124.1° | 120.3° |
| C11 | C12 | C14 | 113.0° | 120.4° |
| C12 | C14 | C15 | 114.7° | 109.4° |
| C12 | C14 | C16 | 115.7° | 109.5° |
| C12 | C14 | H14 | 102.3° | 109.5° |
| H131 | C13 | H132 | 100.3° | 109.5° |
| C15 | C14 | C16 | 114.1° | 109.5° |
| C15 | C14 | H14 | 104.5° | 109.5° |
| C14 | C15 | H151 | 114.7° | 109.4° |
| C14 | C15 | H152 | 110.2° | 109.4° |
| C14 | C15 | H153 | 110.3° | 109.5° |
| C16 | C14 | H14 | 103.2° | 109.5° |
| C14 | C16 | H161 | 115.7° | 109.5° |
| C14 | C16 | H162 | 109.9° | 109.5° |
| C14 | C16 | H163 | 109.9° | 109.5° |
| H151 | C15 | H152 | 110.4° | 109.4° |
| H151 | C15 | H153 | 110.3° | 109.5° |
| H152 | C15 | H153 | 100.0° | 109.5° |
| H161 | C16 | H162 | 110.0° | 109.4° |
| H161 | C16 | H163 | 110.0° | 109.5° |
| H162 | C16 | H163 | 100.3° | 109.4° |
| O17 | C17 | H171 | 111.4° | 109.5° |
| O17 | C17 | H172 | 111.4° | 109.5° |
| C17 | O17 | C18 | 116.1° | 106.8° |
| H171 | C17 | H172 | 99.0° | 109.5° |
| O17 | C18 | C19 | 116.9° | 109.5° |
| O17 | C18 | H181 | 109.5° | 109.6° |
| O17 | C18 | H182 | 109.5° | 109.5° |
| C19 | C18 | H181 | 109.6° | 109.4° |
| C19 | C18 | H182 | 109.6° | 109.5° |
| C18 | C19 | H191 | 116.9° | 109.5° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| H181 | C18 | H182 | 100.6° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 100.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C13 | 171.7° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.6° |
| C2 | C1 | C6 | H6 | 179.3° | 179.9° |
| C2 | C1 | C13 | C7 | 142.3° | 97.0° |
| C2 | C1 | C13 | H131 | 92.5° | 23.0° |
| C2 | C1 | C13 | H132 | 17.0° | 143.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C6 | C1 | C2 | H2 | 179.4° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 179.8° | 179.7° |
| C6 | C1 | C13 | C7 | 46.1° | 83.4° |
| C6 | C1 | C13 | H131 | 79.1° | 156.6° |
| C6 | C1 | C13 | H132 | 171.4° | 36.6° |
| C13 | C1 | C2 | C3 | 171.3° | 179.9° |
| C13 | C1 | C2 | H2 | 8.8° | 0.1° |
| C13 | C1 | C6 | C5 | 171.1° | 179.8° |
| C13 | C1 | C6 | H6 | 9.0° | 0.3° |
| C1 | C13 | C7 | N8 | 78.4° | 88.6° |
| C1 | C13 | C7 | C12 | 106.6° | 92.0° |
| C1 | C13 | C7 | H131 | 125.2° | 120.0° |
| C1 | C13 | C7 | H132 | 125.2° | 120.0° |
| C1 | C13 | H131 | H132 | 115.7° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.8° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.8° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.2° |
| N8 | C7 | C12 | C13 | 174.9° | 179.4° |
| C7 | N8 | C9 | C17 | 174.4° | 179.7° |
| C7 | N8 | C9 | O9 | 176.0° | 179.7° |
| C7 | N8 | C9 | N10 | 1.3° | 0.3° |
| N8 | C7 | C12 | C11 | 0.3° | 0.6° |
| N8 | C7 | C12 | C14 | 176.9° | 179.7° |
| N8 | C7 | C13 | H131 | 156.4° | 31.5° |
| N8 | C7 | C13 | H132 | 46.9° | 151.5° |
| C7 | N8 | C17 | O17 | 78.9° | 87.4° |
| C7 | N8 | C17 | H171 | 46.4° | 32.6° |
| C7 | N8 | C17 | H172 | 155.8° | 152.6° |
| C12 | C7 | N8 | C9 | 1.1° | 0.6° |
| C12 | C7 | N8 | C17 | 173.2° | 179.7° |
| C7 | C12 | C11 | N10 | 1.4° | 0.3° |
| C7 | C12 | C11 | O11 | 177.5° | 179.7° |
| C7 | C12 | C11 | C14 | 177.6° | 179.7° |
| C12 | C7 | C13 | H131 | 18.6° | 148.0° |
| C12 | C7 | C13 | H132 | 128.1° | 28.0° |
| C7 | C12 | C14 | C15 | 78.7° | 116.4° |
| C7 | C12 | C14 | C16 | 57.4° | 123.7° |
| C7 | C12 | C14 | H14 | 168.8° | 3.6° |
| C13 | C7 | N8 | C9 | 174.0° | 180.0° |
| C13 | C7 | N8 | C17 | 11.7° | 0.3° |
| C13 | C7 | C12 | C11 | 175.2° | 180.0° |
| C13 | C7 | C12 | C14 | 2.1° | 0.3° |
| C7 | C13 | H131 | H132 | 115.7° | 120.0° |
| N8 | C9 | O9 | N10 | 177.2° | 179.9° |
| N8 | C9 | N10 | C11 | 0.0° | 0.0° |
| N8 | C9 | N10 | HN1 | 179.9° | 180.0° |
| C9 | N8 | C17 | O17 | 106.5° | 92.3° |
| C9 | N8 | C17 | H171 | 128.2° | 147.7° |
| C9 | N8 | C17 | H172 | 18.8° | 27.6° |
| C17 | N8 | C9 | O9 | 9.5° | 0.1° |
| C17 | N8 | C9 | N10 | 173.2° | 180.0° |
| N8 | C17 | O17 | H171 | 125.3° | 120.0° |
| N8 | C17 | O17 | H172 | 125.3° | 120.0° |
| N8 | C17 | H171 | H172 | 117.2° | 120.0° |
| N8 | C17 | O17 | C18 | 82.4° | 79.4° |
| O9 | C9 | N10 | C11 | 177.3° | 179.9° |
| O9 | C9 | N10 | HN1 | 2.7° | 0.1° |
| C9 | N10 | C11 | HN1 | 180.0° | 180.0° |
| C9 | N10 | C11 | O11 | 177.7° | 180.0° |
| C9 | N10 | C11 | C12 | 1.3° | 0.0° |
| N10 | C11 | O11 | C12 | 178.8° | 180.0° |
| N10 | C11 | C12 | C14 | 176.2° | 180.0° |
| HN1 | N10 | C11 | O11 | 2.3° | 0.0° |
| HN1 | N10 | C11 | C12 | 178.8° | 180.0° |
| O11 | C11 | C12 | C14 | 5.0° | 0.0° |
| C11 | C12 | C14 | C15 | 98.8° | 63.9° |
| C11 | C12 | C14 | C16 | 125.2° | 56.1° |
| C11 | C12 | C14 | H14 | 13.8° | 176.1° |
| C12 | C14 | C15 | C16 | 136.8° | 120.0° |
| C12 | C14 | C15 | H14 | 111.2° | 120.0° |
| C12 | C14 | C16 | H14 | 110.9° | 120.0° |
| C12 | C14 | C15 | H151 | 180.0° | 179.9° |
| C12 | C14 | C15 | H152 | 54.7° | 60.1° |
| C12 | C14 | C15 | H153 | 54.7° | 60.0° |
| C12 | C14 | C16 | H161 | 180.0° | 60.0° |
| C12 | C14 | C16 | H162 | 54.7° | 60.0° |
| C12 | C14 | C16 | H163 | 54.7° | 180.0° |
| C15 | C14 | C16 | H14 | 112.8° | 120.0° |
| C14 | C15 | H151 | H152 | 125.2° | 119.9° |
| C14 | C15 | H151 | H153 | 125.2° | 120.0° |
| C14 | C15 | H152 | H153 | 116.1° | 120.0° |
| C15 | C14 | C16 | H161 | 43.7° | 60.0° |
| C15 | C14 | C16 | H162 | 168.9° | 180.0° |
| C15 | C14 | C16 | H163 | 81.6° | 60.0° |
| C16 | C14 | C15 | H151 | 43.2° | 60.1° |
| C16 | C14 | C15 | H152 | 82.0° | 179.9° |
| C16 | C14 | C15 | H153 | 168.5° | 60.0° |
| C14 | C16 | H161 | H162 | 125.2° | 120.0° |
| C14 | C16 | H161 | H163 | 125.3° | 120.0° |
| C14 | C16 | H162 | H163 | 115.7° | 120.0° |
| H14 | C14 | C15 | H151 | 68.8° | 59.9° |
| H14 | C14 | C15 | H152 | 165.9° | 59.9° |
| H14 | C14 | C15 | H153 | 56.4° | 180.0° |
| H14 | C14 | C16 | H161 | 69.1° | 180.0° |
| H14 | C14 | C16 | H162 | 56.1° | 60.0° |
| H14 | C14 | C16 | H163 | 165.6° | 60.0° |
| H151 | C15 | H152 | H153 | 116.2° | 120.1° |
| H161 | C16 | H162 | H163 | 115.8° | 120.0° |
| O17 | C17 | H171 | H172 | 117.3° | 120.0° |
| C17 | O17 | C18 | C19 | 169.5° | 174.5° |
| C17 | O17 | C18 | H181 | 65.2° | 54.5° |
| C17 | O17 | C18 | H182 | 44.2° | 65.5° |
| H171 | C17 | O17 | C18 | 152.4° | 160.6° |
| H172 | C17 | O17 | C18 | 42.9° | 40.5° |
| O17 | C18 | C19 | H181 | 125.3° | 120.1° |
| O17 | C18 | C19 | H182 | 125.3° | 120.0° |
| O17 | C18 | H181 | H182 | 115.2° | 120.1° |
| O17 | C18 | C19 | H191 | 180.0° | 179.9° |
| O17 | C18 | C19 | H192 | 54.7° | 60.0° |
| O17 | C18 | C19 | H193 | 54.8° | 60.0° |
| C19 | C18 | H181 | H182 | 115.3° | 119.9° |
| C18 | C19 | H191 | H192 | 125.2° | 120.0° |
| C18 | C19 | H191 | H193 | 125.2° | 120.0° |
| C18 | C19 | H192 | H193 | 115.3° | 120.0° |
| H181 | C18 | C19 | H191 | 54.7° | 59.9° |
| H181 | C18 | C19 | H192 | 180.0° | 60.1° |
| H181 | C18 | C19 | H193 | 70.5° | 179.9° |
| H182 | C18 | C19 | H191 | 54.7° | 59.9° |
| H182 | C18 | C19 | H192 | 70.5° | 180.0° |
| H182 | C18 | C19 | H193 | 180.0° | 60.0° |
| H191 | C19 | H192 | H193 | 115.3° | 120.0° |
