5M9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.55Å | 1.47Å | |
| C19 | C18 | sing | 1.55Å | 1.49Å | |
| C20 | C21 | sing | 1.54Å | 1.50Å | |
| C18 | N17 | sing | 1.48Å | 1.42Å | |
| C21 | N17 | sing | 1.48Å | 1.40Å | |
| N17 | C14 | sing | 1.40Å | 1.47Å | |
| C14 | N15 | doub | 1.31Å | 1.29Å | Aromatic |
| C14 | N13 | sing | 1.34Å | 1.35Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.35Å | Aromatic |
| N13 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| N16 | C12 | sing | 1.34Å | 1.32Å | Aromatic |
| N16 | C22 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | N07 | sing | 1.33Å | 1.33Å | Aromatic |
| C08 | N09 | doub | 1.31Å | 1.36Å | Aromatic |
| N07 | C06 | doub | 1.33Å | 1.35Å | Aromatic |
| N09 | N05 | sing | 1.40Å | 1.36Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.35Å | Aromatic |
| C06 | C03 | sing | 1.41Å | 1.50Å | Aromatic |
| N05 | C04 | sing | 1.36Å | 1.47Å | Aromatic |
| C24 | C03 | sing | 1.51Å | 1.54Å | |
| C03 | C02 | doub | 1.36Å | 1.44Å | Aromatic |
| C04 | C23 | sing | 1.51Å | 1.55Å | |
| C04 | C01 | doub | 1.35Å | 1.47Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | CL1 | sing | 1.74Å | 1.74Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 106.1° | 102.9° |
| C19 | C20 | C21 | 105.7° | 105.1° |
| C20 | C19 | H8 | 110.3° | 110.7° |
| C20 | C19 | H9 | 110.3° | 110.8° |
| C19 | C20 | H10 | 110.4° | 110.3° |
| C19 | C20 | H11 | 110.4° | 110.3° |
| C19 | C18 | N17 | 105.0° | 103.3° |
| C19 | C18 | H6 | 110.6° | 110.7° |
| C19 | C18 | H7 | 110.6° | 110.8° |
| C18 | C19 | H8 | 110.3° | 110.7° |
| C18 | C19 | H9 | 110.3° | 110.7° |
| C20 | C21 | N17 | 106.9° | 107.1° |
| C21 | C20 | H10 | 110.4° | 110.4° |
| C21 | C20 | H11 | 110.4° | 110.3° |
| C20 | C21 | H12 | 110.1° | 109.9° |
| C20 | C21 | H13 | 110.1° | 109.9° |
| C18 | N17 | C21 | 111.6° | 105.8° |
| C18 | N17 | C14 | 131.3° | 111.0° |
| N17 | C18 | H6 | 110.6° | 110.7° |
| N17 | C18 | H7 | 110.6° | 110.6° |
| C21 | N17 | C14 | 115.5° | 111.0° |
| N17 | C21 | H12 | 110.1° | 109.9° |
| N17 | C21 | H13 | 110.1° | 109.9° |
| N17 | C14 | N15 | 124.2° | 125.6° |
| N17 | C14 | N13 | 126.8° | 125.6° |
| N15 | C14 | N13 | 109.0° | 108.8° |
| C14 | N15 | N16 | 108.0° | 106.7° |
| C14 | N13 | C12 | 106.9° | 109.8° |
| N15 | N16 | C12 | 107.2° | 106.5° |
| N15 | N16 | C22 | 126.0° | 126.8° |
| N13 | C12 | N16 | 108.9° | 108.2° |
| N13 | C12 | C11 | 125.2° | 125.9° |
| C12 | N16 | C22 | 126.8° | 126.7° |
| N16 | C12 | C11 | 125.9° | 125.9° |
| N16 | C22 | H14 | 109.5° | 109.4° |
| N16 | C22 | H15 | 109.5° | 109.5° |
| N16 | C22 | H16 | 109.5° | 109.5° |
| C12 | C11 | C10 | 106.0° | 109.5° |
| C12 | C11 | H4 | 110.3° | 109.5° |
| C12 | C11 | H5 | 110.3° | 109.4° |
| C11 | C10 | C08 | 105.6° | 109.5° |
| C11 | C10 | H2 | 110.4° | 109.5° |
| C11 | C10 | H3 | 110.4° | 109.5° |
| C10 | C11 | H4 | 110.3° | 109.5° |
| C10 | C11 | H5 | 110.3° | 109.5° |
| C10 | C08 | N07 | 125.6° | 125.2° |
| C10 | C08 | N09 | 126.3° | 125.2° |
| C08 | C10 | H2 | 110.4° | 109.5° |
| C08 | C10 | H3 | 110.4° | 109.5° |
| N07 | C08 | N09 | 108.1° | 109.6° |
| C08 | N07 | C06 | 110.0° | 109.7° |
| C08 | N09 | N05 | 106.3° | 107.1° |
| N07 | C06 | N05 | 105.6° | 107.4° |
| N07 | C06 | C03 | 132.2° | 132.8° |
| N09 | N05 | C06 | 110.0° | 106.2° |
| N09 | N05 | C04 | 129.8° | 133.2° |
| N05 | C06 | C03 | 122.1° | 119.8° |
| C06 | N05 | C04 | 120.2° | 120.6° |
| C06 | C03 | C24 | 123.3° | 120.4° |
| C06 | C03 | C02 | 117.7° | 119.3° |
| N05 | C04 | C23 | 117.4° | 119.7° |
| N05 | C04 | C01 | 118.4° | 120.5° |
| C24 | C03 | C02 | 119.0° | 120.3° |
| C03 | C24 | H20 | 109.5° | 109.5° |
| C03 | C24 | H21 | 109.4° | 109.5° |
| C03 | C24 | H22 | 109.5° | 109.4° |
| C03 | C02 | C01 | 120.5° | 119.6° |
| C03 | C02 | H1 | 119.8° | 120.2° |
| C23 | C04 | C01 | 124.1° | 119.8° |
| C04 | C23 | H17 | 109.5° | 109.5° |
| C04 | C23 | H18 | 109.5° | 109.5° |
| C04 | C23 | H19 | 109.5° | 109.5° |
| C04 | C01 | C02 | 121.1° | 120.2° |
| C04 | C01 | CL1 | 121.3° | 119.9° |
| C02 | C01 | CL1 | 117.6° | 119.9° |
| C01 | C02 | H1 | 119.7° | 120.2° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 110.6° |
| H8 | C19 | H9 | 109.5° | 110.8° |
| H10 | C20 | H11 | 109.4° | 110.3° |
| H12 | C21 | H13 | 109.5° | 110.0° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H16 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.4° | 109.5° |
| H17 | C23 | H19 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.4° |
| H20 | C24 | H21 | 109.5° | 109.5° |
| H20 | C24 | H22 | 109.4° | 109.5° |
| H21 | C24 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H8 | 119.5° | 118.3° |
| C20 | C19 | C18 | H9 | 119.5° | 118.4° |
| C19 | C20 | C21 | H10 | 119.4° | 119.0° |
| C19 | C20 | C21 | H11 | 119.4° | 118.9° |
| C20 | C19 | C18 | N17 | 22.0° | 37.4° |
| C19 | C20 | C21 | N17 | 9.7° | 1.2° |
| C20 | C19 | C18 | H6 | 97.3° | 81.0° |
| C20 | C19 | C18 | H7 | 141.3° | 155.9° |
| C20 | C19 | H8 | H9 | 121.6° | 123.3° |
| C19 | C20 | H10 | H11 | 121.7° | 122.2° |
| C19 | C20 | C21 | H12 | 109.9° | 120.6° |
| C19 | C20 | C21 | H13 | 129.3° | 118.1° |
| C18 | C19 | C20 | C21 | 19.4° | 21.9° |
| C19 | C18 | N17 | H6 | 119.3° | 118.5° |
| C19 | C18 | N17 | H7 | 119.3° | 118.6° |
| C19 | C18 | N17 | C21 | 16.5° | 39.2° |
| C19 | C18 | N17 | C14 | 178.9° | 159.7° |
| C19 | C18 | H6 | H7 | 122.1° | 123.2° |
| C18 | C19 | H8 | H9 | 121.5° | 123.2° |
| C18 | C19 | C20 | H10 | 138.8° | 140.9° |
| C18 | C19 | C20 | H11 | 100.0° | 96.9° |
| C20 | C21 | N17 | C18 | 4.4° | 25.4° |
| C20 | C21 | N17 | H12 | 119.6° | 119.4° |
| C20 | C21 | N17 | H13 | 119.6° | 119.4° |
| C20 | C21 | N17 | C14 | 171.7° | 145.9° |
| C21 | C20 | C19 | H8 | 138.9° | 96.4° |
| C21 | C20 | C19 | H9 | 100.1° | 140.3° |
| C21 | C20 | H10 | H11 | 121.8° | 122.1° |
| C20 | C21 | H12 | H13 | 121.2° | 121.2° |
| C18 | N17 | C21 | C14 | 167.2° | 120.5° |
| C18 | N17 | C14 | N15 | 2.8° | 0.0° |
| C18 | N17 | C14 | N13 | 176.6° | 179.6° |
| N17 | C18 | H6 | H7 | 122.1° | 122.9° |
| N17 | C18 | C19 | H8 | 141.5° | 80.9° |
| N17 | C18 | C19 | H9 | 97.5° | 155.8° |
| C18 | N17 | C21 | H12 | 124.0° | 144.7° |
| C18 | N17 | C21 | H13 | 115.1° | 94.0° |
| C21 | N17 | C14 | N15 | 166.9° | 117.4° |
| C21 | N17 | C14 | N13 | 12.5° | 62.3° |
| C21 | N17 | C18 | H6 | 102.8° | 79.3° |
| C21 | N17 | C18 | H7 | 135.7° | 157.9° |
| N17 | C21 | C20 | H10 | 129.1° | 117.7° |
| N17 | C21 | C20 | H11 | 109.7° | 120.1° |
| N17 | C21 | H12 | H13 | 121.2° | 121.2° |
| N17 | C14 | N15 | N13 | 179.5° | 179.7° |
| N17 | C14 | N15 | N16 | 179.4° | 179.9° |
| N17 | C14 | N13 | C12 | 179.9° | 179.7° |
| C14 | N17 | C18 | H6 | 61.8° | 41.2° |
| C14 | N17 | C18 | H7 | 59.6° | 81.6° |
| C14 | N17 | C21 | H12 | 68.7° | 94.8° |
| C14 | N17 | C21 | H13 | 52.1° | 26.5° |
| N15 | C14 | N13 | C12 | 0.4° | 0.0° |
| C14 | N15 | N16 | C12 | 0.7° | 0.4° |
| C14 | N15 | N16 | C22 | 179.7° | 180.0° |
| N13 | C14 | N15 | N16 | 0.2° | 0.2° |
| C14 | N13 | C12 | N16 | 0.8° | 0.3° |
| C14 | N13 | C12 | C11 | 178.4° | 180.0° |
| N15 | N16 | C12 | N13 | 0.9° | 0.4° |
| N15 | N16 | C12 | C22 | 179.0° | 179.7° |
| N15 | N16 | C12 | C11 | 178.3° | 179.9° |
| N15 | N16 | C22 | H14 | 0.0° | 90.0° |
| N15 | N16 | C22 | H15 | 120.0° | 150.1° |
| N15 | N16 | C22 | H16 | 120.0° | 30.1° |
| N13 | C12 | N16 | C11 | 179.3° | 179.8° |
| N13 | C12 | N16 | C22 | 180.0° | 180.0° |
| N13 | C12 | C11 | C10 | 60.4° | 90.1° |
| N13 | C12 | C11 | H4 | 59.1° | 30.0° |
| N13 | C12 | C11 | H5 | 179.8° | 150.0° |
| N16 | C12 | C11 | C10 | 118.8° | 90.2° |
| N16 | C12 | C11 | H4 | 121.8° | 149.7° |
| N16 | C12 | C11 | H5 | 0.7° | 29.7° |
| C12 | N16 | C22 | H14 | 178.9° | 90.4° |
| C12 | N16 | C22 | H15 | 58.9° | 29.5° |
| C12 | N16 | C22 | H16 | 61.1° | 149.5° |
| C22 | N16 | C12 | C11 | 0.7° | 0.2° |
| N16 | C22 | H14 | H15 | 120.0° | 120.0° |
| N16 | C22 | H14 | H16 | 120.0° | 120.0° |
| N16 | C22 | H15 | H16 | 120.0° | 120.0° |
| C12 | C11 | C10 | H4 | 119.4° | 120.0° |
| C12 | C11 | C10 | H5 | 119.4° | 119.9° |
| C12 | C11 | C10 | C08 | 175.0° | 180.0° |
| C12 | C11 | C10 | H2 | 55.6° | 60.0° |
| C12 | C11 | C10 | H3 | 65.6° | 60.0° |
| C12 | C11 | H4 | H5 | 121.6° | 119.9° |
| C11 | C10 | C08 | H2 | 119.4° | 120.0° |
| C11 | C10 | C08 | H3 | 119.4° | 120.0° |
| C11 | C10 | C08 | N07 | 109.7° | 89.9° |
| C11 | C10 | C08 | N09 | 68.7° | 90.0° |
| C11 | C10 | H2 | H3 | 121.8° | 120.0° |
| C10 | C11 | H4 | H5 | 121.6° | 120.1° |
| C10 | C08 | N07 | N09 | 178.6° | 180.0° |
| C10 | C08 | N07 | C06 | 179.1° | 180.0° |
| C10 | C08 | N09 | N05 | 179.5° | 180.0° |
| C08 | C10 | H2 | H3 | 121.8° | 120.0° |
| C08 | C10 | C11 | H4 | 65.6° | 60.0° |
| C08 | C10 | C11 | H5 | 55.6° | 60.1° |
| N07 | C08 | N09 | N05 | 0.9° | 0.0° |
| C08 | N07 | C06 | N05 | 0.1° | 0.0° |
| C08 | N07 | C06 | C03 | 177.4° | 179.9° |
| N07 | C08 | C10 | H2 | 9.7° | 30.0° |
| N07 | C08 | C10 | H3 | 130.9° | 150.0° |
| N09 | C08 | N07 | C06 | 0.5° | 0.0° |
| C08 | N09 | N05 | C06 | 0.9° | 0.0° |
| C08 | N09 | N05 | C04 | 179.1° | 179.7° |
| N09 | C08 | C10 | H2 | 171.9° | 150.0° |
| N09 | C08 | C10 | H3 | 50.7° | 30.0° |
| N07 | C06 | N05 | N09 | 0.6° | 0.0° |
| N07 | C06 | N05 | C03 | 177.7° | 180.0° |
| N07 | C06 | N05 | C04 | 179.0° | 179.8° |
| N07 | C06 | C03 | C24 | 2.2° | 0.1° |
| N07 | C06 | C03 | C02 | 179.4° | 179.8° |
| N09 | N05 | C06 | C04 | 178.4° | 179.8° |
| N09 | N05 | C06 | C03 | 178.3° | 179.9° |
| N09 | N05 | C04 | C23 | 0.8° | 0.3° |
| N09 | N05 | C04 | C01 | 179.3° | 179.6° |
| N05 | C06 | C03 | C24 | 179.2° | 180.0° |
| N05 | C06 | C03 | C02 | 2.4° | 0.2° |
| C06 | N05 | C04 | C23 | 178.9° | 180.0° |
| C06 | N05 | C04 | C01 | 2.7° | 0.0° |
| C03 | C06 | N05 | C04 | 3.3° | 0.2° |
| C06 | C03 | C24 | C02 | 178.4° | 179.8° |
| C06 | C03 | C02 | C01 | 0.8° | 0.0° |
| C06 | C03 | C02 | H1 | 179.2° | 180.0° |
| C06 | C03 | C24 | H20 | 90.9° | 90.0° |
| C06 | C03 | C24 | H21 | 149.1° | 149.9° |
| C06 | C03 | C24 | H22 | 29.1° | 29.9° |
| N05 | C04 | C23 | C01 | 178.4° | 180.0° |
| N05 | C04 | C01 | C02 | 1.1° | 0.3° |
| N05 | C04 | C01 | CL1 | 179.8° | 180.0° |
| N05 | C04 | C23 | H17 | 90.7° | 180.0° |
| N05 | C04 | C23 | H18 | 149.3° | 59.9° |
| N05 | C04 | C23 | H19 | 29.3° | 60.0° |
| C24 | C03 | C02 | C01 | 179.3° | 179.8° |
| C24 | C03 | C02 | H1 | 0.7° | 0.2° |
| C03 | C24 | H20 | H21 | 120.0° | 120.0° |
| C03 | C24 | H20 | H22 | 120.0° | 119.9° |
| C03 | C24 | H21 | H22 | 120.0° | 120.0° |
| C03 | C02 | C01 | C04 | 0.3° | 0.2° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | CL1 | 179.4° | 180.0° |
| C02 | C03 | C24 | H20 | 90.7° | 89.8° |
| C02 | C03 | C24 | H21 | 29.3° | 30.2° |
| C02 | C03 | C24 | H22 | 149.3° | 150.2° |
| C23 | C04 | C01 | C02 | 179.5° | 179.8° |
| C23 | C04 | C01 | CL1 | 1.5° | 0.0° |
| C04 | C23 | H17 | H18 | 120.0° | 120.0° |
| C04 | C23 | H17 | H19 | 120.0° | 120.0° |
| C04 | C23 | H18 | H19 | 120.0° | 120.0° |
| C04 | C01 | C02 | CL1 | 179.1° | 179.8° |
| C04 | C01 | C02 | H1 | 179.7° | 179.8° |
| C01 | C04 | C23 | H17 | 90.9° | 0.0° |
| C01 | C04 | C23 | H18 | 29.1° | 120.0° |
| C01 | C04 | C23 | H19 | 149.1° | 120.0° |
| CL1 | C01 | C02 | H1 | 0.6° | 0.0° |
| H2 | C10 | C11 | H4 | 175.1° | 60.0° |
| H2 | C10 | C11 | H5 | 63.8° | 180.0° |
| H3 | C10 | C11 | H4 | 53.8° | 180.0° |
| H3 | C10 | C11 | H5 | 174.9° | 59.9° |
| H6 | C18 | C19 | H8 | 22.2° | 160.6° |
| H6 | C18 | C19 | H9 | 143.2° | 37.3° |
| H7 | C18 | C19 | H8 | 99.3° | 37.5° |
| H7 | C18 | C19 | H9 | 21.8° | 85.7° |
| H8 | C19 | C20 | H10 | 101.7° | 22.6° |
| H8 | C19 | C20 | H11 | 19.5° | 144.7° |
| H9 | C19 | C20 | H10 | 19.4° | 100.7° |
| H9 | C19 | C20 | H11 | 140.5° | 21.4° |
| H10 | C20 | C21 | H12 | 9.5° | 1.6° |
| H10 | C20 | C21 | H13 | 111.3° | 122.9° |
| H11 | C20 | C21 | H12 | 130.7° | 120.5° |
| H11 | C20 | C21 | H13 | 9.9° | 0.8° |
| H14 | C22 | H15 | H16 | 120.0° | 120.0° |
| H17 | C23 | H18 | H19 | 120.0° | 120.0° |
| H20 | C24 | H21 | H22 | 120.0° | 120.0° |
