C72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.33Å | 1.39Å | Aromatic |
| C01 | C05 | sing | 1.45Å | 1.43Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C11 | C02 | sing | 1.48Å | 1.48Å | Aromatic |
| S03 | C02 | sing | 1.75Å | 1.69Å | Aromatic |
| S03 | C04 | sing | 1.76Å | 1.71Å | Aromatic |
| C04 | C06 | doub | 1.42Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C09 | doub | 1.42Å | 1.44Å | Aromatic |
| C12 | C06 | sing | 1.47Å | 1.45Å | |
| C06 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C07 | N08 | doub | 1.32Å | 1.31Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | N08 | sing | 1.32Å | 1.36Å | Aromatic |
| C09 | N10 | sing | 1.38Å | 1.38Å | |
| N10 | C13 | sing | 1.47Å | 1.47Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C19 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| O26 | C12 | doub | 1.22Å | 1.25Å | |
| C12 | N25 | sing | 1.35Å | 1.39Å | |
| C13 | C18 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | N15 | sing | 1.47Å | 1.50Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N15 | C16 | sing | 1.47Å | 1.47Å | |
| N15 | HN15 | sing | 1.01Å | 1.00Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| CL24 | C21 | sing | 1.74Å | 1.74Å | |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| N25 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C05 | 112.7° | 114.6° |
| C02 | C01 | H01 | 123.6° | 122.8° |
| C01 | C02 | C11 | 127.6° | 124.4° |
| C01 | C02 | S03 | 111.0° | 111.2° |
| C05 | C01 | H01 | 123.6° | 122.6° |
| C01 | C05 | C04 | 111.7° | 111.9° |
| C01 | C05 | C09 | 131.1° | 130.0° |
| C11 | C02 | S03 | 121.3° | 124.4° |
| C02 | C11 | C19 | 120.6° | 120.2° |
| C02 | C11 | C23 | 119.3° | 120.1° |
| C02 | S03 | C04 | 93.7° | 92.2° |
| S03 | C04 | C06 | 128.0° | 131.4° |
| S03 | C04 | C05 | 110.9° | 110.0° |
| C06 | C04 | C05 | 121.1° | 118.6° |
| C04 | C06 | C12 | 121.0° | 120.5° |
| C04 | C06 | C07 | 117.0° | 119.0° |
| C04 | C05 | C09 | 117.1° | 118.1° |
| C05 | C09 | N08 | 118.8° | 121.0° |
| C05 | C09 | N10 | 121.4° | 119.5° |
| C12 | C06 | C07 | 121.9° | 120.5° |
| C06 | C12 | O26 | 121.0° | 120.0° |
| C06 | C12 | N25 | 116.9° | 120.0° |
| C06 | C07 | N08 | 123.8° | 120.9° |
| C06 | C07 | H07 | 118.1° | 119.6° |
| N08 | C07 | H07 | 118.1° | 119.6° |
| C07 | N08 | C09 | 121.8° | 122.5° |
| N08 | C09 | N10 | 119.7° | 119.5° |
| C09 | N10 | C13 | 119.5° | 120.0° |
| C09 | N10 | HN10 | 106.2° | 120.0° |
| C13 | N10 | HN10 | 106.3° | 120.0° |
| N10 | C13 | C18 | 106.7° | 109.5° |
| N10 | C13 | C14 | 110.4° | 109.5° |
| N10 | C13 | H13 | 110.6° | 109.5° |
| C19 | C11 | C23 | 120.2° | 119.7° |
| C11 | C19 | C20 | 120.2° | 119.9° |
| C11 | C19 | H19 | 119.9° | 120.0° |
| C11 | C23 | C22 | 120.0° | 119.8° |
| C11 | C23 | H23 | 120.0° | 120.0° |
| O26 | C12 | N25 | 122.1° | 120.0° |
| C12 | N25 | HN25 | 120.0° | 120.1° |
| C12 | N25 | HN2A | 120.0° | 120.0° |
| C18 | C13 | C14 | 109.5° | 109.3° |
| C18 | C13 | H13 | 111.6° | 109.5° |
| C13 | C18 | C17 | 111.2° | 109.2° |
| C13 | C18 | H18 | 108.9° | 109.6° |
| C13 | C18 | H18A | 108.9° | 109.5° |
| C14 | C13 | H13 | 108.0° | 109.5° |
| C13 | C14 | N15 | 109.4° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| N15 | C14 | H14 | 109.5° | 109.4° |
| N15 | C14 | H14A | 109.5° | 109.5° |
| C14 | N15 | C16 | 112.0° | 111.2° |
| C14 | N15 | HN15 | 108.6° | 111.0° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| C16 | N15 | HN15 | 108.7° | 111.0° |
| N15 | C16 | C17 | 110.3° | 109.5° |
| N15 | C16 | H16 | 109.2° | 109.5° |
| N15 | C16 | H16A | 109.2° | 109.4° |
| C17 | C16 | H16 | 109.2° | 109.5° |
| C17 | C16 | H16A | 109.2° | 109.5° |
| C16 | C17 | C18 | 108.1° | 109.3° |
| C16 | C17 | H17 | 109.9° | 109.5° |
| C16 | C17 | H17A | 109.9° | 109.5° |
| H16 | C16 | H16A | 109.7° | 109.5° |
| C18 | C17 | H17 | 109.9° | 109.5° |
| C18 | C17 | H17A | 109.9° | 109.5° |
| C17 | C18 | H18 | 108.9° | 109.6° |
| C17 | C18 | H18A | 108.9° | 109.5° |
| H17 | C17 | H17A | 109.0° | 109.5° |
| H18 | C18 | H18A | 110.0° | 109.5° |
| C20 | C19 | H19 | 119.9° | 120.1° |
| C19 | C20 | C21 | 119.0° | 120.2° |
| C19 | C20 | H20 | 120.5° | 119.9° |
| C21 | C20 | H20 | 120.5° | 119.9° |
| C20 | C21 | CL24 | 119.0° | 119.9° |
| C20 | C21 | C22 | 121.6° | 120.2° |
| CL24 | C21 | C22 | 119.4° | 119.9° |
| C21 | C22 | C23 | 119.0° | 120.2° |
| C21 | C22 | H22 | 120.5° | 119.9° |
| C23 | C22 | H22 | 120.5° | 119.9° |
| C22 | C23 | H23 | 120.0° | 120.1° |
| HN25 | N25 | HN2A | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C05 | H01 | 180.0° | 179.8° |
| C01 | C02 | C11 | S03 | 177.6° | 180.0° |
| C01 | C02 | S03 | C04 | 1.0° | 0.0° |
| C02 | C01 | C05 | C04 | 0.1° | 0.0° |
| C02 | C01 | C05 | C09 | 177.1° | 179.8° |
| C01 | C02 | C11 | C19 | 169.2° | 0.2° |
| C01 | C02 | C11 | C23 | 10.8° | 180.0° |
| C05 | C01 | C02 | C11 | 178.6° | 180.0° |
| C05 | C01 | C02 | S03 | 0.8° | 0.0° |
| C01 | C05 | C04 | S03 | 0.6° | 0.0° |
| C01 | C05 | C04 | C06 | 178.5° | 179.9° |
| C01 | C05 | C04 | C09 | 177.7° | 179.8° |
| C01 | C05 | C09 | N08 | 178.2° | 179.9° |
| C01 | C05 | C09 | N10 | 1.8° | 0.0° |
| H01 | C01 | C02 | C11 | 1.4° | 0.2° |
| H01 | C01 | C02 | S03 | 179.2° | 179.8° |
| H01 | C01 | C05 | C04 | 179.9° | 179.8° |
| H01 | C01 | C05 | C09 | 2.9° | 0.0° |
| C11 | C02 | S03 | C04 | 178.9° | 180.0° |
| C02 | C11 | C19 | C23 | 180.0° | 179.8° |
| C02 | C11 | C19 | C20 | 179.7° | 180.0° |
| C02 | C11 | C19 | H19 | 0.3° | 0.0° |
| C02 | C11 | C23 | C22 | 179.3° | 179.7° |
| C02 | C11 | C23 | H23 | 0.7° | 0.1° |
| C02 | S03 | C04 | C06 | 178.1° | 179.9° |
| C02 | S03 | C04 | C05 | 0.9° | 0.0° |
| S03 | C02 | C11 | C19 | 13.2° | 179.8° |
| S03 | C02 | C11 | C23 | 166.8° | 0.0° |
| S03 | C04 | C06 | C05 | 178.9° | 179.9° |
| S03 | C04 | C05 | C09 | 178.3° | 179.8° |
| S03 | C04 | C06 | C12 | 0.5° | 0.1° |
| S03 | C04 | C06 | C07 | 179.3° | 179.9° |
| C06 | C04 | C05 | C09 | 0.8° | 0.1° |
| C04 | C06 | C12 | C07 | 178.7° | 179.9° |
| C04 | C06 | C07 | N08 | 0.6° | 0.0° |
| C04 | C06 | C07 | H07 | 179.5° | 179.9° |
| C04 | C06 | C12 | O26 | 9.4° | 0.0° |
| C04 | C06 | C12 | N25 | 170.0° | 180.0° |
| C05 | C04 | C06 | C12 | 179.5° | 180.0° |
| C05 | C04 | C06 | C07 | 1.7° | 0.0° |
| C04 | C05 | C09 | N08 | 4.7° | 0.3° |
| C04 | C05 | C09 | N10 | 178.9° | 179.7° |
| C05 | C09 | N08 | C07 | 6.1° | 0.3° |
| C05 | C09 | N08 | N10 | 176.5° | 179.9° |
| C05 | C09 | N10 | C13 | 158.1° | 180.0° |
| C05 | C09 | N10 | HN10 | 81.9° | 0.0° |
| C12 | C06 | C07 | N08 | 179.3° | 180.0° |
| C12 | C06 | C07 | H07 | 0.7° | 0.0° |
| C06 | C12 | O26 | N25 | 179.4° | 180.0° |
| C06 | C12 | N25 | HN25 | 179.4° | 0.1° |
| C06 | C12 | N25 | HN2A | 0.6° | 180.0° |
| C06 | C07 | N08 | H07 | 180.0° | 180.0° |
| C06 | C07 | N08 | C09 | 3.5° | 0.1° |
| C07 | C06 | C12 | O26 | 169.3° | 180.0° |
| C07 | C06 | C12 | N25 | 11.3° | 0.1° |
| C07 | N08 | C09 | N10 | 177.4° | 179.7° |
| H07 | C07 | N08 | C09 | 176.5° | 179.9° |
| N08 | C09 | N10 | C13 | 25.5° | 0.1° |
| N08 | C09 | N10 | HN10 | 94.5° | 180.0° |
| C09 | N10 | C13 | HN10 | 120.0° | 180.0° |
| C09 | N10 | C13 | C18 | 164.5° | 155.0° |
| C09 | N10 | C13 | C14 | 76.6° | 85.2° |
| C09 | N10 | C13 | H13 | 42.9° | 34.9° |
| N10 | C13 | C18 | C14 | 119.6° | 119.9° |
| N10 | C13 | C18 | H13 | 121.0° | 120.1° |
| N10 | C13 | C14 | H13 | 121.1° | 120.1° |
| N10 | C13 | C14 | N15 | 172.6° | 179.1° |
| N10 | C13 | C14 | H14 | 52.6° | 59.2° |
| N10 | C13 | C14 | H14A | 67.4° | 60.8° |
| N10 | C13 | C18 | C17 | 175.3° | 177.6° |
| N10 | C13 | C18 | H18 | 64.6° | 62.4° |
| N10 | C13 | C18 | H18A | 55.3° | 57.7° |
| HN10 | N10 | C13 | C18 | 44.5° | 25.0° |
| HN10 | N10 | C13 | C14 | 163.5° | 94.9° |
| HN10 | N10 | C13 | H13 | 77.1° | 145.1° |
| C11 | C19 | C20 | H19 | 180.0° | 180.0° |
| C11 | C19 | C20 | C21 | 0.3° | 0.1° |
| C11 | C19 | C20 | H20 | 179.7° | 180.0° |
| C19 | C11 | C23 | C22 | 0.7° | 0.5° |
| C19 | C11 | C23 | H23 | 179.3° | 179.7° |
| C23 | C11 | C19 | C20 | 0.3° | 0.2° |
| C23 | C11 | C19 | H19 | 179.7° | 179.8° |
| C11 | C23 | C22 | C21 | 1.1° | 0.6° |
| C11 | C23 | C22 | H23 | 180.0° | 179.8° |
| C11 | C23 | C22 | H22 | 178.9° | 179.8° |
| O26 | C12 | N25 | HN25 | 0.0° | 179.9° |
| O26 | C12 | N25 | HN2A | 180.0° | 0.1° |
| C12 | N25 | HN25 | HN2A | 180.0° | 179.9° |
| C18 | C13 | C14 | H13 | 121.7° | 119.9° |
| C18 | C13 | C14 | N15 | 55.3° | 59.1° |
| C18 | C13 | C14 | H14 | 64.7° | 60.8° |
| C18 | C13 | C14 | H14A | 175.3° | 179.2° |
| C13 | C18 | C17 | C16 | 57.2° | 57.6° |
| C13 | C18 | C17 | H18 | 120.0° | 120.0° |
| C13 | C18 | C17 | H18A | 120.0° | 119.9° |
| C13 | C18 | C17 | H17 | 177.2° | 177.6° |
| C13 | C18 | C17 | H17A | 62.8° | 62.3° |
| C13 | C18 | H18 | H18A | 119.3° | 120.1° |
| C13 | C14 | N15 | H14 | 120.0° | 120.0° |
| C13 | C14 | N15 | H14A | 120.0° | 120.1° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | N15 | C16 | 59.9° | 61.8° |
| C13 | C14 | N15 | HN15 | 179.9° | 174.2° |
| C14 | C13 | C18 | C17 | 55.8° | 57.6° |
| C14 | C13 | C18 | H18 | 175.8° | 177.6° |
| C14 | C13 | C18 | H18A | 64.2° | 62.3° |
| H13 | C13 | C14 | N15 | 66.4° | 60.8° |
| H13 | C13 | C14 | H14 | 173.6° | 179.3° |
| H13 | C13 | C14 | H14A | 53.6° | 59.3° |
| H13 | C13 | C18 | C17 | 63.7° | 62.3° |
| H13 | C13 | C18 | H18 | 56.3° | 57.7° |
| H13 | C13 | C18 | H18A | 176.3° | 177.8° |
| N15 | C14 | H14 | H14A | 120.0° | 120.0° |
| C14 | N15 | C16 | HN15 | 120.0° | 124.1° |
| C14 | N15 | C16 | C17 | 62.8° | 61.8° |
| C14 | N15 | C16 | H16 | 57.3° | 58.3° |
| C14 | N15 | C16 | H16A | 177.3° | 178.3° |
| H14 | C14 | N15 | C16 | 60.2° | 58.2° |
| H14 | C14 | N15 | HN15 | 59.8° | 65.8° |
| H14A | C14 | N15 | C16 | 179.9° | 178.2° |
| H14A | C14 | N15 | HN15 | 60.1° | 54.1° |
| N15 | C16 | C17 | H16 | 120.0° | 120.0° |
| N15 | C16 | C17 | H16A | 120.0° | 119.9° |
| N15 | C16 | H16 | H16A | 119.7° | 120.0° |
| N15 | C16 | C17 | C18 | 59.8° | 59.2° |
| N15 | C16 | C17 | H17 | 179.8° | 179.1° |
| N15 | C16 | C17 | H17A | 60.2° | 60.7° |
| HN15 | N15 | C16 | C17 | 177.2° | 174.2° |
| HN15 | N15 | C16 | H16 | 62.7° | 65.8° |
| HN15 | N15 | C16 | H16A | 57.3° | 54.2° |
| C17 | C16 | H16 | H16A | 119.6° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 119.9° |
| C16 | C17 | C18 | H17A | 120.0° | 119.9° |
| C16 | C17 | H17 | H17A | 120.6° | 120.1° |
| C16 | C17 | C18 | H18 | 177.2° | 177.6° |
| C16 | C17 | C18 | H18A | 62.8° | 62.2° |
| H16 | C16 | C17 | C18 | 60.2° | 60.8° |
| H16 | C16 | C17 | H17 | 59.8° | 59.1° |
| H16 | C16 | C17 | H17A | 179.7° | 179.2° |
| H16A | C16 | C17 | C18 | 179.8° | 179.1° |
| H16A | C16 | C17 | H17 | 60.2° | 60.9° |
| H16A | C16 | C17 | H17A | 59.8° | 59.2° |
| C18 | C17 | H17 | H17A | 120.5° | 120.1° |
| C17 | C18 | H18 | H18A | 119.3° | 120.1° |
| H17 | C17 | C18 | H18 | 62.8° | 62.5° |
| H17 | C17 | C18 | H18A | 57.2° | 57.7° |
| H17A | C17 | C18 | H18 | 57.2° | 57.7° |
| H17A | C17 | C18 | H18A | 177.2° | 177.8° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | CL24 | 179.7° | 179.9° |
| C19 | C20 | C21 | C22 | 0.8° | 0.0° |
| H19 | C19 | C20 | C21 | 179.7° | 180.0° |
| H19 | C19 | C20 | H20 | 0.3° | 0.1° |
| C20 | C21 | CL24 | C22 | 179.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.2° | 0.3° |
| C20 | C21 | C22 | H22 | 178.8° | 180.0° |
| H20 | C20 | C21 | CL24 | 0.3° | 0.0° |
| H20 | C20 | C21 | C22 | 179.2° | 179.9° |
| CL24 | C21 | C22 | C23 | 179.9° | 179.8° |
| CL24 | C21 | C22 | H22 | 0.1° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C21 | C22 | C23 | H23 | 178.9° | 179.7° |
| H22 | C22 | C23 | H23 | 1.1° | 0.0° |
