M04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C16 | sing | 1.44Å | 1.44Å | |
| C2 | C3 | sing | 1.52Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | sing | 1.49Å | 1.49Å | |
| C5 | C4 | sing | 1.54Å | 1.54Å | |
| C7 | C8 | sing | 1.52Å | 1.52Å | |
| C7 | C4 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.50Å | 1.50Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.74Å | |
| C12 | C14 | doub | 1.38Å | 1.38Å | 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 |
| C13 | C4 | sing | 1.54Å | 1.54Å | |
| N19 | C20 | doub | 1.34Å | 1.34Å | Aromatic |
| C20 | N21 | sing | 1.36Å | 1.36Å | Aromatic |
| C20 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N21 | C22 | sing | 1.36Å | 1.36Å | Aromatic |
| C22 | C23 | doub | 1.37Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.43Å | 1.43Å | Aromatic |
| C2 | H2C1 | sing | 1.10Å | 1.10Å | |
| C2 | H2C2 | sing | 1.10Å | 1.10Å | |
| C8 | H8C1 | sing | 1.10Å | 1.10Å | |
| C8 | H8C2 | sing | 1.10Å | 1.10Å | |
| C3 | H3C1 | sing | 1.10Å | 1.10Å | |
| C3 | H3C2 | sing | 1.10Å | 1.10Å | |
| C5 | H5C1 | sing | 1.10Å | 1.10Å | |
| C5 | H5C2 | sing | 1.10Å | 1.10Å | |
| N6 | H6N1 | sing | 1.00Å | 1.00Å | |
| N6 | H6N2 | sing | 1.00Å | 1.00Å | |
| C7 | H7C1 | sing | 1.10Å | 1.10Å | |
| C7 | H7C2 | sing | 1.10Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 113.1° | 113.1° |
| C2 | N1 | C16 | 118.6° | 118.6° |
| N1 | C2 | C3 | 111.9° | 111.9° |
| N1 | C2 | H2C1 | 108.7° | 108.7° |
| N1 | C2 | H2C2 | 108.1° | 108.1° |
| C8 | N1 | C16 | 114.4° | 114.4° |
| N1 | C8 | C7 | 111.3° | 111.3° |
| N1 | C8 | H8C1 | 108.9° | 108.9° |
| N1 | C8 | H8C2 | 108.5° | 108.5° |
| N1 | C16 | N17 | 116.9° | 116.9° |
| N1 | C16 | C24 | 124.3° | 124.3° |
| C2 | C3 | C4 | 112.2° | 112.2° |
| C3 | C2 | H2C1 | 108.7° | 108.7° |
| C3 | C2 | H2C2 | 108.1° | 108.1° |
| C2 | C3 | H3C1 | 108.6° | 108.6° |
| C2 | C3 | H3C2 | 107.9° | 107.9° |
| C3 | C4 | C5 | 111.1° | 111.1° |
| C3 | C4 | C7 | 106.5° | 106.5° |
| C3 | C4 | C13 | 113.3° | 113.3° |
| C4 | C3 | H3C1 | 108.6° | 108.6° |
| C4 | C3 | H3C2 | 108.0° | 108.0° |
| N6 | C5 | C4 | 111.8° | 111.8° |
| N6 | C5 | H5C1 | 108.7° | 108.7° |
| N6 | C5 | H5C2 | 108.2° | 108.2° |
| C5 | N6 | H6N1 | 109.5° | 109.5° |
| C5 | N6 | H6N2 | 109.4° | 109.4° |
| C5 | C4 | C7 | 107.6° | 107.6° |
| C5 | C4 | C13 | 107.6° | 107.6° |
| C4 | C5 | H5C1 | 108.7° | 108.7° |
| C4 | C5 | H5C2 | 108.2° | 108.2° |
| C8 | C7 | C4 | 112.9° | 112.9° |
| C7 | C8 | H8C1 | 108.9° | 108.8° |
| C7 | C8 | H8C2 | 108.5° | 108.5° |
| C8 | C7 | H7C1 | 108.3° | 108.3° |
| C8 | C7 | H7C2 | 107.6° | 107.6° |
| C7 | C4 | C13 | 110.6° | 110.6° |
| C4 | C7 | H7C1 | 108.3° | 108.3° |
| C4 | C7 | H7C2 | 107.6° | 107.6° |
| C10 | C9 | C15 | 119.0° | 119.0° |
| C10 | C9 | C13 | 120.4° | 120.4° |
| C9 | C10 | C11 | 120.5° | 120.5° |
| C9 | C10 | H10 | 119.8° | 119.8° |
| C15 | C9 | C13 | 120.5° | 120.5° |
| C9 | C15 | C14 | 120.5° | 120.5° |
| C9 | C15 | H15 | 119.7° | 119.7° |
| C9 | C13 | C4 | 117.2° | 117.2° |
| C9 | C13 | H131 | 107.0° | 107.0° |
| C9 | C13 | H132 | 105.2° | 105.2° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | H10 | 119.7° | 119.7° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C11 | C12 | CL1 | 120.0° | 120.0° |
| C11 | C12 | C14 | 119.7° | 119.7° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| CL1 | C12 | C14 | 120.3° | 120.3° |
| C12 | C14 | C15 | 120.1° | 120.1° |
| C12 | C14 | H14 | 119.9° | 119.9° |
| C14 | C15 | H15 | 119.7° | 119.7° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| N17 | C16 | C24 | 118.8° | 118.8° |
| C16 | N17 | C18 | 118.0° | 118.0° |
| C16 | C24 | C20 | 116.8° | 116.8° |
| C16 | C24 | C23 | 136.7° | 136.7° |
| N17 | C18 | N19 | 128.6° | 128.6° |
| N17 | C18 | H18 | 115.7° | 115.7° |
| C18 | N19 | C20 | 111.8° | 111.8° |
| N19 | C18 | H18 | 115.7° | 115.7° |
| C4 | C13 | H131 | 107.0° | 107.0° |
| C4 | C13 | H132 | 105.2° | 105.2° |
| N19 | C20 | N21 | 125.8° | 125.8° |
| N19 | C20 | C24 | 125.9° | 125.9° |
| N21 | C20 | C24 | 108.2° | 108.2° |
| C20 | N21 | C22 | 109.7° | 109.7° |
| C20 | N21 | H21 | 125.1° | 125.1° |
| C20 | C24 | C23 | 106.4° | 106.4° |
| N21 | C22 | C23 | 108.5° | 108.5° |
| C22 | N21 | H21 | 125.2° | 125.2° |
| N21 | C22 | H22 | 125.8° | 125.8° |
| C22 | C23 | C24 | 107.2° | 107.2° |
| C23 | C22 | H22 | 125.7° | 125.7° |
| C22 | C23 | H23 | 126.4° | 126.4° |
| C24 | C23 | H23 | 126.4° | 126.4° |
| H2C1 | C2 | H2C2 | 111.4° | 111.4° |
| H8C1 | C8 | H8C2 | 110.9° | 110.9° |
| H3C1 | C3 | H3C2 | 111.7° | 111.7° |
| H5C1 | C5 | H5C2 | 111.3° | 111.3° |
| H6N1 | N6 | H6N2 | 109.4° | 109.4° |
| H7C1 | C7 | H7C2 | 112.2° | 112.2° |
| H131 | C13 | H132 | 115.7° | 115.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | C16 | 139.8° | 139.8° |
| N1 | C2 | C3 | H2C1 | 120.0° | 120.0° |
| N1 | C2 | C3 | H2C2 | 119.0° | 119.0° |
| N1 | C2 | C3 | C4 | 56.1° | 56.1° |
| C2 | N1 | C8 | C7 | 52.9° | 52.9° |
| C2 | N1 | C16 | N17 | 138.4° | 138.4° |
| C2 | N1 | C16 | C24 | 42.8° | 42.8° |
| N1 | C2 | H2C1 | H2C2 | 119.0° | 119.0° |
| C2 | N1 | C8 | H8C1 | 172.9° | 172.9° |
| C2 | N1 | C8 | H8C2 | 66.4° | 66.4° |
| N1 | C2 | C3 | H3C1 | 176.1° | 176.1° |
| N1 | C2 | C3 | H3C2 | 62.7° | 62.7° |
| C8 | N1 | C2 | C3 | 53.3° | 53.3° |
| N1 | C8 | C7 | H8C1 | 120.0° | 120.0° |
| N1 | C8 | C7 | H8C2 | 119.2° | 119.2° |
| N1 | C8 | C7 | C4 | 56.0° | 56.0° |
| C8 | N1 | C16 | N17 | 0.9° | 0.9° |
| C8 | N1 | C16 | C24 | 179.7° | 179.7° |
| C8 | N1 | C2 | H2C1 | 66.7° | 66.7° |
| C8 | N1 | C2 | H2C2 | 172.2° | 172.2° |
| N1 | C8 | H8C1 | H8C2 | 119.3° | 119.3° |
| N1 | C8 | C7 | H7C1 | 64.0° | 64.0° |
| N1 | C8 | C7 | H7C2 | 174.5° | 174.5° |
| C16 | N1 | C2 | C3 | 168.7° | 168.7° |
| C16 | N1 | C8 | C7 | 167.3° | 167.3° |
| N1 | C16 | N17 | C24 | 178.9° | 178.9° |
| N1 | C16 | N17 | C18 | 179.6° | 179.6° |
| N1 | C16 | C24 | C20 | 179.4° | 179.4° |
| N1 | C16 | C24 | C23 | 1.7° | 1.7° |
| C16 | N1 | C2 | H2C1 | 71.3° | 71.3° |
| C16 | N1 | C2 | H2C2 | 49.8° | 49.8° |
| C16 | N1 | C8 | H8C1 | 47.3° | 47.3° |
| C16 | N1 | C8 | H8C2 | 73.5° | 73.5° |
| C2 | C3 | C4 | H3C1 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3C2 | 118.8° | 118.8° |
| C2 | C3 | C4 | C5 | 60.8° | 60.8° |
| C2 | C3 | C4 | C7 | 56.2° | 56.2° |
| C2 | C3 | C4 | C13 | 178.0° | 178.0° |
| C3 | C2 | H2C1 | H2C2 | 119.0° | 119.0° |
| C2 | C3 | H3C1 | H3C2 | 118.8° | 118.8° |
| C3 | C4 | C5 | N6 | 64.9° | 64.9° |
| C3 | C4 | C5 | C7 | 116.2° | 116.2° |
| C3 | C4 | C5 | C13 | 124.5° | 124.5° |
| C3 | C4 | C7 | C8 | 56.5° | 56.5° |
| C3 | C4 | C7 | C13 | 123.5° | 123.5° |
| C3 | C4 | C13 | C9 | 41.6° | 41.6° |
| C4 | C3 | C2 | H2C1 | 63.9° | 63.9° |
| C4 | C3 | C2 | H2C2 | 175.1° | 175.1° |
| C4 | C3 | H3C1 | H3C2 | 118.9° | 118.9° |
| C3 | C4 | C5 | H5C1 | 55.1° | 55.1° |
| C3 | C4 | C5 | H5C2 | 176.1° | 176.1° |
| C3 | C4 | C7 | H7C1 | 63.5° | 63.5° |
| C3 | C4 | C7 | H7C2 | 175.0° | 175.0° |
| C3 | C4 | C13 | H131 | 78.4° | 78.4° |
| C3 | C4 | C13 | H132 | 158.0° | 158.0° |
| N6 | C5 | C4 | H5C1 | 120.0° | 120.0° |
| N6 | C5 | C4 | H5C2 | 119.0° | 119.0° |
| N6 | C5 | C4 | C7 | 178.9° | 178.9° |
| N6 | C5 | C4 | C13 | 59.6° | 59.6° |
| N6 | C5 | H5C1 | H5C2 | 119.0° | 119.0° |
| C5 | N6 | H6N1 | H6N2 | 120.0° | 120.0° |
| C5 | C4 | C7 | C8 | 62.7° | 62.7° |
| C5 | C4 | C7 | C13 | 117.3° | 117.3° |
| C5 | C4 | C13 | C9 | 164.8° | 164.8° |
| C5 | C4 | C3 | H3C1 | 59.2° | 59.2° |
| C5 | C4 | C3 | H3C2 | 179.6° | 179.6° |
| C4 | C5 | H5C1 | H5C2 | 119.0° | 119.0° |
| C4 | C5 | N6 | H6N1 | 11.9° | 11.9° |
| C4 | C5 | N6 | H6N2 | 108.1° | 108.1° |
| C5 | C4 | C7 | H7C1 | 177.3° | 177.3° |
| C5 | C4 | C7 | H7C2 | 55.8° | 55.8° |
| C5 | C4 | C13 | H131 | 44.8° | 44.8° |
| C5 | C4 | C13 | H132 | 78.8° | 78.8° |
| C8 | C7 | C4 | H7C1 | 120.0° | 120.0° |
| C8 | C7 | C4 | H7C2 | 118.5° | 118.5° |
| C8 | C7 | C4 | C13 | 180.0° | 180.0° |
| C7 | C8 | H8C1 | H8C2 | 119.3° | 119.2° |
| C8 | C7 | H7C1 | H7C2 | 118.6° | 118.6° |
| C7 | C4 | C13 | C9 | 77.9° | 77.9° |
| C4 | C7 | C8 | H8C1 | 176.0° | 176.0° |
| C4 | C7 | C8 | H8C2 | 63.3° | 63.3° |
| C7 | C4 | C3 | H3C1 | 176.2° | 176.2° |
| C7 | C4 | C3 | H3C2 | 62.6° | 62.6° |
| C7 | C4 | C5 | H5C1 | 61.1° | 61.1° |
| C7 | C4 | C5 | H5C2 | 59.9° | 59.9° |
| C4 | C7 | H7C1 | H7C2 | 118.6° | 118.6° |
| C7 | C4 | C13 | H131 | 162.1° | 162.1° |
| C7 | C4 | C13 | H132 | 38.5° | 38.5° |
| C10 | C9 | C15 | C13 | 176.4° | 176.4° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C9 | C15 | C14 | 1.2° | 1.2° |
| C10 | C9 | C13 | C4 | 90.1° | 90.1° |
| C10 | C9 | C15 | H15 | 178.8° | 178.8° |
| C10 | C9 | C13 | H131 | 29.9° | 29.9° |
| C10 | C9 | C13 | H132 | 153.5° | 153.5° |
| C9 | C10 | C11 | H11 | 179.7° | 179.7° |
| C15 | C9 | C10 | C11 | 1.2° | 1.2° |
| C9 | C15 | C14 | C12 | 0.2° | 0.2° |
| C9 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C9 | C13 | C4 | 93.5° | 93.5° |
| C15 | C9 | C10 | H10 | 178.8° | 178.8° |
| C15 | C9 | C13 | H131 | 146.5° | 146.5° |
| C15 | C9 | C13 | H132 | 22.9° | 22.9° |
| C9 | C15 | C14 | H14 | 179.8° | 179.8° |
| C13 | C9 | C10 | C11 | 177.7° | 177.7° |
| C13 | C9 | C15 | C14 | 177.6° | 177.6° |
| C9 | C13 | C4 | H131 | 120.0° | 120.0° |
| C9 | C13 | C4 | H132 | 116.4° | 116.4° |
| C13 | C9 | C10 | H10 | 2.3° | 2.3° |
| C13 | C9 | C15 | H15 | 2.4° | 2.4° |
| C9 | C13 | H131 | H132 | 116.8° | 116.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | CL1 | 177.9° | 177.9° |
| C10 | C11 | C12 | C14 | 0.7° | 0.7° |
| C11 | C12 | CL1 | C14 | 177.2° | 177.2° |
| C11 | C12 | C14 | C15 | 0.7° | 0.7° |
| C12 | C11 | C10 | H10 | 179.7° | 179.7° |
| C11 | C12 | C14 | H14 | 179.3° | 179.3° |
| CL1 | C12 | C14 | C15 | 178.0° | 178.0° |
| CL1 | C12 | C11 | H11 | 2.0° | 2.0° |
| CL1 | C12 | C14 | H14 | 2.0° | 2.0° |
| C12 | C14 | C15 | H14 | 180.0° | 180.0° |
| C12 | C14 | C15 | H15 | 179.8° | 179.8° |
| C14 | C12 | C11 | H11 | 179.3° | 179.3° |
| C16 | N17 | C18 | N19 | 0.6° | 0.6° |
| N17 | C16 | C24 | C20 | 1.8° | 1.8° |
| N17 | C16 | C24 | C23 | 179.5° | 179.5° |
| C16 | N17 | C18 | H18 | 179.4° | 179.4° |
| C24 | C16 | N17 | C18 | 0.7° | 0.7° |
| C16 | C24 | C20 | N19 | 1.9° | 1.9° |
| C16 | C24 | C20 | N21 | 178.2° | 178.2° |
| C16 | C24 | C20 | C23 | 178.4° | 178.4° |
| C16 | C24 | C23 | C22 | 178.1° | 178.1° |
| C16 | C24 | C23 | H23 | 1.9° | 1.9° |
| N17 | C18 | N19 | H18 | 180.0° | 180.0° |
| N17 | C18 | N19 | C20 | 0.6° | 0.6° |
| C18 | N19 | C20 | N21 | 179.4° | 179.4° |
| C18 | N19 | C20 | C24 | 0.7° | 0.7° |
| C13 | C4 | C3 | H3C1 | 62.0° | 62.0° |
| C13 | C4 | C3 | H3C2 | 59.2° | 59.2° |
| C13 | C4 | C5 | H5C1 | 179.7° | 179.7° |
| C13 | C4 | C5 | H5C2 | 59.3° | 59.3° |
| C13 | C4 | C7 | H7C1 | 60.0° | 60.0° |
| C13 | C4 | C7 | H7C2 | 61.4° | 61.4° |
| C4 | C13 | H131 | H132 | 116.8° | 116.8° |
| N19 | C20 | N21 | C24 | 179.9° | 179.9° |
| N19 | C20 | N21 | C22 | 179.5° | 179.5° |
| N19 | C20 | C24 | C23 | 179.8° | 179.8° |
| C20 | N19 | C18 | H18 | 179.4° | 179.4° |
| N19 | C20 | N21 | H21 | 0.5° | 0.5° |
| C20 | N21 | C22 | H21 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 0.6° | 0.6° |
| N21 | C20 | C24 | C23 | 0.1° | 0.1° |
| C20 | N21 | C22 | H22 | 179.4° | 179.4° |
| C24 | C20 | N21 | C22 | 0.4° | 0.4° |
| C20 | C24 | C23 | C22 | 0.2° | 0.2° |
| C24 | C20 | N21 | H21 | 179.6° | 179.6° |
| C20 | C24 | C23 | H23 | 179.8° | 179.8° |
| N21 | C22 | C23 | H22 | 180.0° | 180.0° |
| N21 | C22 | C23 | C24 | 0.5° | 0.5° |
| N21 | C22 | C23 | H23 | 179.5° | 179.5° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C23 | C22 | N21 | H21 | 179.4° | 179.4° |
| C24 | C23 | C22 | H22 | 179.5° | 179.5° |
| H2C1 | C2 | C3 | H3C1 | 56.1° | 56.1° |
| H2C1 | C2 | C3 | H3C2 | 177.3° | 177.3° |
| H2C2 | C2 | C3 | H3C1 | 64.9° | 64.9° |
| H2C2 | C2 | C3 | H3C2 | 56.3° | 56.3° |
| H8C1 | C8 | C7 | H7C1 | 56.0° | 56.0° |
| H8C1 | C8 | C7 | H7C2 | 65.5° | 65.5° |
| H8C2 | C8 | C7 | H7C1 | 176.8° | 176.8° |
| H8C2 | C8 | C7 | H7C2 | 55.3° | 55.3° |
| H5C1 | C5 | N6 | H6N1 | 108.2° | 108.2° |
| H5C1 | C5 | N6 | H6N2 | 131.9° | 131.9° |
| H5C2 | C5 | N6 | H6N1 | 130.8° | 130.8° |
| H5C2 | C5 | N6 | H6N2 | 10.9° | 10.9° |
| H10 | C10 | C11 | H11 | 0.3° | 0.3° |
| H15 | C15 | C14 | H14 | 0.2° | 0.2° |
| H21 | N21 | C22 | H22 | 0.6° | 0.6° |
| H22 | C22 | C23 | H23 | 0.5° | 0.5° |
