M05
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 | 1.47Å | |
| N1 | C16 | sing | 1.42Å | 1.42Å | |
| C8 | C3 | sing | 1.52Å | 1.52Å | |
| C4 | C5 | sing | 1.55Å | 1.55Å | |
| C4 | C9 | sing | 1.51Å | 1.51Å | |
| C5 | N6 | sing | 1.50Å | 1.50Å | |
| C5 | C3 | sing | 1.54Å | 1.54Å | |
| C5 | C17 | sing | 1.54Å | 1.54Å | |
| C2 | C17 | sing | 1.52Å | 1.52Å | |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | CL1 | sing | 1.73Å | 1.73Å | |
| C12 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.35Å | Aromatic |
| C16 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| N17 | C18 | doub | 1.34Å | 1.34Å | Aromatic |
| C18 | N19 | sing | 1.33Å | 1.33Å | Aromatic |
| N19 | C20 | doub | 1.35Å | 1.35Å | Aromatic |
| C20 | N21 | sing | 1.37Å | 1.37Å | Aromatic |
| C20 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| N21 | C22 | sing | 1.36Å | 1.36Å | Aromatic |
| C22 | C23 | doub | 1.37Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | H8C1 | sing | 1.10Å | 1.10Å | |
| C8 | H8C2 | sing | 1.10Å | 1.10Å | |
| C2 | H2C1 | sing | 1.10Å | 1.10Å | |
| C2 | H2C2 | sing | 1.10Å | 1.10Å | |
| C3 | H3C1 | sing | 1.10Å | 1.10Å | |
| C3 | H3C2 | sing | 1.10Å | 1.10Å | |
| C4 | H4C1 | sing | 1.10Å | 1.10Å | |
| C4 | H4C2 | sing | 1.10Å | 1.10Å | |
| N6 | H6N1 | sing | 1.00Å | 1.00Å | |
| N6 | H6N2 | sing | 1.00Å | 1.00Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N21 | H21 | sing | 1.00Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N6 | H4 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N1 | C2 | 109.8° | 109.8° |
| C8 | N1 | C16 | 125.3° | 125.3° |
| N1 | C8 | C3 | 110.7° | 110.7° |
| N1 | C8 | H8C1 | 109.1° | 109.1° |
| N1 | C8 | H8C2 | 108.7° | 108.7° |
| C2 | N1 | C16 | 121.3° | 121.3° |
| N1 | C2 | C17 | 109.7° | 109.7° |
| N1 | C2 | H2C1 | 109.4° | 109.4° |
| N1 | C2 | H2C2 | 109.4° | 109.4° |
| N1 | C16 | N17 | 117.2° | 117.2° |
| N1 | C16 | C24 | 123.7° | 123.7° |
| C8 | C3 | C5 | 114.0° | 114.0° |
| C3 | C8 | H8C1 | 109.0° | 109.0° |
| C3 | C8 | H8C2 | 108.8° | 108.8° |
| C8 | C3 | H3C1 | 108.0° | 108.0° |
| C8 | C3 | H3C2 | 107.0° | 107.0° |
| C5 | C4 | C9 | 117.2° | 117.2° |
| C4 | C5 | N6 | 112.2° | 112.2° |
| C4 | C5 | C3 | 112.5° | 112.5° |
| C4 | C5 | C17 | 106.6° | 106.6° |
| C5 | C4 | H4C1 | 107.0° | 107.0° |
| C5 | C4 | H4C2 | 105.2° | 105.2° |
| C4 | C9 | C10 | 120.9° | 120.9° |
| C4 | C9 | C15 | 119.9° | 119.9° |
| C9 | C4 | H4C1 | 107.0° | 107.0° |
| C9 | C4 | H4C2 | 105.2° | 105.2° |
| N6 | C5 | C3 | 108.3° | 108.3° |
| N6 | C5 | C17 | 108.2° | 108.2° |
| C5 | N6 | H6N1 | 109.5° | 109.5° |
| C5 | N6 | H6N2 | 109.5° | 109.5° |
| C5 | N6 | H4 | 109.4° | 109.4° |
| C3 | C5 | C17 | 109.0° | 109.0° |
| C5 | C3 | H3C1 | 108.0° | 108.0° |
| C5 | C3 | H3C2 | 106.9° | 106.9° |
| C5 | C17 | C2 | 113.2° | 113.2° |
| C5 | C17 | H171 | 108.3° | 108.3° |
| C5 | C17 | H172 | 107.4° | 107.4° |
| C17 | C2 | H2C1 | 109.4° | 109.4° |
| C17 | C2 | H2C2 | 109.4° | 109.4° |
| C2 | C17 | H171 | 108.2° | 108.2° |
| C2 | C17 | H172 | 107.4° | 107.4° |
| C10 | C9 | C15 | 119.2° | 119.2° |
| C9 | C10 | C11 | 120.3° | 120.3° |
| C9 | C10 | H10 | 119.8° | 119.8° |
| C9 | C15 | C14 | 120.3° | 120.3° |
| C9 | C15 | H15 | 119.8° | 119.8° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C11 | C10 | H10 | 119.8° | 119.8° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | CL1 | 120.0° | 120.0° |
| C11 | C12 | C14 | 120.0° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| CL1 | C12 | C14 | 120.0° | 120.0° |
| C12 | C14 | C15 | 120.1° | 120.1° |
| C12 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | 119.8° | 119.8° |
| C15 | C14 | H14 | 119.9° | 119.9° |
| N17 | C16 | C24 | 119.1° | 119.1° |
| C16 | N17 | C18 | 118.0° | 118.0° |
| C16 | C24 | C20 | 116.6° | 116.6° |
| C16 | C24 | C23 | 136.5° | 136.5° |
| N17 | C18 | N19 | 128.8° | 128.8° |
| N17 | C18 | H18 | 115.6° | 115.6° |
| C18 | N19 | C20 | 111.8° | 111.8° |
| N19 | C18 | H18 | 115.6° | 115.6° |
| N19 | C20 | N21 | 126.7° | 126.7° |
| N19 | C20 | C24 | 125.7° | 125.7° |
| N21 | C20 | C24 | 107.6° | 107.6° |
| C20 | N21 | C22 | 109.2° | 109.2° |
| C20 | N21 | H21 | 125.4° | 125.4° |
| C20 | C24 | C23 | 106.9° | 106.9° |
| N21 | C22 | C23 | 108.7° | 108.7° |
| C22 | N21 | H21 | 125.4° | 125.4° |
| N21 | C22 | H22 | 125.7° | 125.7° |
| C22 | C23 | C24 | 107.7° | 107.7° |
| C23 | C22 | H22 | 125.6° | 125.6° |
| C22 | C23 | H23 | 126.1° | 126.2° |
| C24 | C23 | H23 | 126.2° | 126.1° |
| H8C1 | C8 | H8C2 | 110.5° | 110.5° |
| H2C1 | C2 | H2C2 | 109.6° | 109.6° |
| H3C1 | C3 | H3C2 | 113.1° | 113.1° |
| H4C1 | C4 | H4C2 | 115.7° | 115.7° |
| H6N1 | N6 | H6N2 | 109.4° | 109.4° |
| H6N1 | N6 | H4 | 109.5° | 109.5° |
| H6N2 | N6 | H4 | 109.5° | 109.5° |
| H171 | C17 | H172 | 112.4° | 112.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N1 | C2 | C16 | 159.6° | 159.6° |
| N1 | C8 | C3 | H8C1 | 120.0° | 120.0° |
| N1 | C8 | C3 | H8C2 | 119.5° | 119.4° |
| N1 | C8 | C3 | C5 | 53.7° | 53.7° |
| C8 | N1 | C2 | C17 | 63.6° | 63.6° |
| C8 | N1 | C16 | N17 | 8.8° | 8.8° |
| C8 | N1 | C16 | C24 | 167.7° | 167.7° |
| N1 | C8 | H8C1 | H8C2 | 119.5° | 119.5° |
| C8 | N1 | C2 | H2C1 | 56.4° | 56.4° |
| C8 | N1 | C2 | H2C2 | 176.5° | 176.5° |
| N1 | C8 | C3 | H3C1 | 66.3° | 66.3° |
| N1 | C8 | C3 | H3C2 | 171.7° | 171.7° |
| C2 | N1 | C8 | C3 | 61.4° | 61.4° |
| N1 | C2 | C17 | C5 | 58.3° | 58.3° |
| N1 | C2 | C17 | H2C1 | 120.0° | 120.0° |
| N1 | C2 | C17 | H2C2 | 119.9° | 119.9° |
| C2 | N1 | C16 | N17 | 147.5° | 147.5° |
| C2 | N1 | C16 | C24 | 36.0° | 36.0° |
| C2 | N1 | C8 | H8C1 | 178.6° | 178.6° |
| C2 | N1 | C8 | H8C2 | 58.1° | 58.0° |
| N1 | C2 | H2C1 | H2C2 | 119.9° | 119.9° |
| N1 | C2 | C17 | H171 | 61.8° | 61.8° |
| N1 | C2 | C17 | H172 | 176.6° | 176.6° |
| C16 | N1 | C8 | C3 | 97.2° | 97.2° |
| C16 | N1 | C2 | C17 | 96.0° | 96.0° |
| N1 | C16 | N17 | C24 | 176.7° | 176.7° |
| N1 | C16 | N17 | C18 | 179.8° | 179.8° |
| N1 | C16 | C24 | C20 | 179.3° | 179.3° |
| N1 | C16 | C24 | C23 | 1.6° | 1.6° |
| C16 | N1 | C8 | H8C1 | 22.8° | 22.8° |
| C16 | N1 | C8 | H8C2 | 143.3° | 143.4° |
| C16 | N1 | C2 | H2C1 | 144.0° | 144.0° |
| C16 | N1 | C2 | H2C2 | 23.9° | 23.9° |
| C8 | C3 | C5 | C4 | 71.8° | 71.8° |
| C8 | C3 | C5 | N6 | 163.7° | 163.7° |
| C8 | C3 | C5 | H3C1 | 120.0° | 120.0° |
| C8 | C3 | C5 | H3C2 | 118.0° | 118.0° |
| C8 | C3 | C5 | C17 | 46.2° | 46.2° |
| C3 | C8 | H8C1 | H8C2 | 119.5° | 119.5° |
| C8 | C3 | H3C1 | H3C2 | 118.2° | 118.2° |
| C5 | C4 | C9 | H4C1 | 120.0° | 120.0° |
| C5 | C4 | C9 | H4C2 | 116.4° | 116.4° |
| C4 | C5 | N6 | C3 | 124.7° | 124.7° |
| C4 | C5 | N6 | C17 | 117.3° | 117.3° |
| C4 | C5 | C3 | C17 | 118.1° | 118.1° |
| C4 | C5 | C17 | C2 | 73.2° | 73.2° |
| C5 | C4 | C9 | C10 | 62.2° | 62.2° |
| C5 | C4 | C9 | C15 | 120.0° | 120.0° |
| C4 | C5 | C3 | H3C1 | 168.2° | 168.2° |
| C4 | C5 | C3 | H3C2 | 46.2° | 46.2° |
| C5 | C4 | H4C1 | H4C2 | 116.8° | 116.8° |
| C4 | C5 | N6 | H6N1 | 59.9° | 59.9° |
| C4 | C5 | N6 | H6N2 | 179.9° | 179.9° |
| C4 | C5 | C17 | H171 | 166.8° | 166.8° |
| C4 | C5 | C17 | H172 | 45.2° | 45.2° |
| C4 | C5 | N6 | H4 | 60.1° | 60.1° |
| C9 | C4 | C5 | N6 | 65.9° | 65.9° |
| C9 | C4 | C5 | C3 | 56.4° | 56.4° |
| C9 | C4 | C5 | C17 | 175.9° | 175.9° |
| C4 | C9 | C10 | C15 | 177.8° | 177.8° |
| C4 | C9 | C10 | C11 | 179.4° | 179.4° |
| C4 | C9 | C15 | C14 | 179.1° | 179.1° |
| C9 | C4 | H4C1 | H4C2 | 116.8° | 116.8° |
| C4 | C9 | C10 | H10 | 0.6° | 0.6° |
| C4 | C9 | C15 | H15 | 0.9° | 0.9° |
| N6 | C5 | C3 | C17 | 117.4° | 117.4° |
| N6 | C5 | C17 | C2 | 166.0° | 166.0° |
| N6 | C5 | C3 | H3C1 | 43.7° | 43.7° |
| N6 | C5 | C3 | H3C2 | 78.3° | 78.3° |
| N6 | C5 | C4 | H4C1 | 174.1° | 174.1° |
| N6 | C5 | C4 | H4C2 | 50.5° | 50.5° |
| C5 | N6 | H6N1 | H6N2 | 120.0° | 120.0° |
| C5 | N6 | H6N1 | H4 | 120.0° | 120.0° |
| C5 | N6 | H6N2 | H4 | 120.0° | 120.0° |
| N6 | C5 | C17 | H171 | 46.0° | 46.0° |
| N6 | C5 | C17 | H172 | 75.6° | 75.6° |
| C3 | C5 | C17 | C2 | 48.5° | 48.5° |
| C5 | C3 | C8 | H8C1 | 173.7° | 173.7° |
| C5 | C3 | C8 | H8C2 | 65.8° | 65.7° |
| C5 | C3 | H3C1 | H3C2 | 118.1° | 118.1° |
| C3 | C5 | C4 | H4C1 | 63.6° | 63.6° |
| C3 | C5 | C4 | H4C2 | 172.8° | 172.8° |
| C3 | C5 | N6 | H6N1 | 175.4° | 175.4° |
| C3 | C5 | N6 | H6N2 | 55.4° | 55.4° |
| C3 | C5 | C17 | H171 | 71.5° | 71.5° |
| C3 | C5 | C17 | H172 | 166.9° | 166.9° |
| C3 | C5 | N6 | H4 | 64.6° | 64.6° |
| C5 | C17 | C2 | H171 | 120.0° | 120.0° |
| C5 | C17 | C2 | H172 | 118.4° | 118.4° |
| C5 | C17 | C2 | H2C1 | 61.7° | 61.7° |
| C5 | C17 | C2 | H2C2 | 178.2° | 178.2° |
| C17 | C5 | C3 | H3C1 | 73.8° | 73.8° |
| C17 | C5 | C3 | H3C2 | 164.2° | 164.2° |
| C17 | C5 | C4 | H4C1 | 55.9° | 55.9° |
| C17 | C5 | C4 | H4C2 | 67.7° | 67.7° |
| C17 | C5 | N6 | H6N1 | 57.4° | 57.4° |
| C17 | C5 | N6 | H6N2 | 62.6° | 62.6° |
| C5 | C17 | H171 | H172 | 118.4° | 118.4° |
| C17 | C5 | N6 | H4 | 177.4° | 177.4° |
| C17 | C2 | H2C1 | H2C2 | 119.9° | 119.9° |
| C2 | C17 | H171 | H172 | 118.5° | 118.5° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.1° | 1.1° |
| C10 | C9 | C15 | C14 | 1.3° | 1.3° |
| C10 | C9 | C4 | H4C1 | 177.7° | 177.7° |
| C10 | C9 | C4 | H4C2 | 54.2° | 54.2° |
| C10 | C9 | C15 | H15 | 178.7° | 178.7° |
| C9 | C10 | C11 | H11 | 178.9° | 178.9° |
| C15 | C9 | C10 | C11 | 1.6° | 1.6° |
| C9 | C15 | C14 | C12 | 0.4° | 0.4° |
| C9 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C9 | C4 | H4C1 | 0.0° | 0.0° |
| C15 | C9 | C4 | H4C2 | 123.6° | 123.6° |
| C15 | C9 | C10 | H10 | 178.4° | 178.4° |
| C9 | C15 | C14 | H14 | 179.5° | 179.5° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | CL1 | 179.6° | 179.6° |
| C10 | C11 | C12 | C14 | 0.2° | 0.2° |
| C11 | C12 | CL1 | C14 | 179.8° | 179.8° |
| C11 | C12 | C14 | C15 | 0.1° | 0.1° |
| C12 | C11 | C10 | H10 | 178.9° | 178.9° |
| C11 | C12 | C14 | H14 | 179.9° | 179.9° |
| CL1 | C12 | C14 | C15 | 179.9° | 179.9° |
| CL1 | C12 | C11 | H11 | 0.5° | 0.5° |
| CL1 | C12 | C14 | H14 | 0.2° | 0.2° |
| C12 | C14 | C15 | H14 | 180.0° | 180.0° |
| C12 | C14 | C15 | H15 | 179.6° | 179.6° |
| C14 | C12 | C11 | H11 | 179.7° | 179.7° |
| C16 | N17 | C18 | N19 | 2.2° | 2.2° |
| N17 | C16 | C24 | C20 | 2.8° | 2.8° |
| N17 | C16 | C24 | C23 | 178.1° | 178.1° |
| C16 | N17 | C18 | H18 | 177.8° | 177.8° |
| C24 | C16 | N17 | C18 | 3.1° | 3.1° |
| C16 | C24 | C20 | N19 | 1.4° | 1.4° |
| C16 | C24 | C20 | N21 | 179.5° | 179.5° |
| C16 | C24 | C20 | C23 | 179.4° | 179.4° |
| C16 | C24 | C23 | C22 | 179.2° | 179.2° |
| C16 | C24 | C23 | H23 | 0.8° | 0.8° |
| N17 | C18 | N19 | H18 | 180.0° | 180.0° |
| N17 | C18 | N19 | C20 | 0.7° | 0.7° |
| C18 | N19 | C20 | N21 | 179.2° | 179.2° |
| C18 | N19 | C20 | C24 | 0.3° | 0.3° |
| N19 | C20 | N21 | C24 | 179.1° | 179.1° |
| N19 | C20 | N21 | C22 | 179.3° | 179.3° |
| N19 | C20 | C24 | C23 | 179.2° | 179.2° |
| C20 | N19 | C18 | H18 | 179.3° | 179.3° |
| N19 | C20 | N21 | H21 | 0.7° | 0.7° |
| C20 | N21 | C22 | H21 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 0.2° | 0.2° |
| N21 | C20 | C24 | C23 | 0.1° | 0.1° |
| C20 | N21 | C22 | H22 | 179.8° | 179.8° |
| C24 | C20 | N21 | C22 | 0.2° | 0.2° |
| C20 | C24 | C23 | C22 | 0.0° | 0.0° |
| C24 | C20 | N21 | H21 | 179.8° | 179.8° |
| C20 | C24 | C23 | H23 | 180.0° | 180.0° |
| N21 | C22 | C23 | H22 | 180.0° | 180.0° |
| N21 | C22 | C23 | C24 | 0.1° | 0.1° |
| N21 | C22 | C23 | H23 | 179.9° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C23 | C22 | N21 | H21 | 179.8° | 179.8° |
| C24 | C23 | C22 | H22 | 179.9° | 179.9° |
| H8C1 | C8 | C3 | H3C1 | 53.7° | 53.7° |
| H8C1 | C8 | C3 | H3C2 | 68.3° | 68.3° |
| H8C2 | C8 | C3 | H3C1 | 174.2° | 174.3° |
| H8C2 | C8 | C3 | H3C2 | 52.2° | 52.3° |
| H2C1 | C2 | C17 | H171 | 178.3° | 178.3° |
| H2C1 | C2 | C17 | H172 | 56.6° | 56.6° |
| H2C2 | C2 | C17 | H171 | 58.2° | 58.2° |
| H2C2 | C2 | C17 | H172 | 63.4° | 63.4° |
| H6N1 | N6 | H6N2 | H4 | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 1.1° | 1.1° |
| H15 | C15 | C14 | H14 | 0.5° | 0.5° |
| H21 | N21 | C22 | H22 | 0.2° | 0.2° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
