P45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.31Å | 1.36Å | Aromatic |
| N01 | N05 | sing | 1.40Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.41Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | C25 | sing | 1.43Å | 1.43Å | |
| C03 | C04 | doub | 1.40Å | 1.45Å | Aromatic |
| C04 | N06 | sing | 1.34Å | 1.34Å | Aromatic |
| C04 | N05 | sing | 1.37Å | 1.37Å | Aromatic |
| N05 | C09 | sing | 1.37Å | 1.32Å | Aromatic |
| N06 | C07 | doub | 1.32Å | 1.33Å | Aromatic |
| C07 | N17 | sing | 1.38Å | 1.35Å | |
| C07 | N08 | sing | 1.34Å | 1.33Å | Aromatic |
| N08 | C09 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | N10 | sing | 1.37Å | 1.36Å | |
| N10 | C11 | sing | 1.40Å | 1.36Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | CL27 | sing | 1.74Å | 1.74Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | N26 | trip | 1.14Å | 1.16Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | N05 | 110.6° | 109.5° |
| N01 | C02 | C03 | 108.2° | 108.7° |
| N01 | C02 | H02 | 125.9° | 125.6° |
| N01 | N05 | C04 | 108.2° | 108.0° |
| N01 | N05 | C09 | 131.0° | 133.0° |
| C03 | C02 | H02 | 125.9° | 125.7° |
| C02 | C03 | C25 | 126.2° | 126.5° |
| C02 | C03 | C04 | 105.2° | 106.9° |
| C25 | C03 | C04 | 128.6° | 126.6° |
| C03 | C25 | N26 | 174.9° | 179.9° |
| C03 | C04 | N06 | 133.3° | 133.6° |
| C03 | C04 | N05 | 107.9° | 106.8° |
| N06 | C04 | N05 | 118.8° | 119.6° |
| C04 | N06 | C07 | 117.6° | 120.1° |
| C04 | N05 | C09 | 120.9° | 119.0° |
| N05 | C09 | N08 | 120.8° | 119.5° |
| N05 | C09 | N10 | 119.8° | 120.3° |
| N06 | C07 | N17 | 117.2° | 119.5° |
| N06 | C07 | N08 | 124.7° | 121.0° |
| N17 | C07 | N08 | 118.2° | 119.5° |
| C07 | N17 | C18 | 122.6° | 119.9° |
| C07 | N17 | HN17 | 105.3° | 120.0° |
| C07 | N08 | C09 | 117.2° | 120.8° |
| N08 | C09 | N10 | 119.4° | 120.2° |
| C09 | N10 | C11 | 126.4° | 120.0° |
| C09 | N10 | HN10 | 116.8° | 120.0° |
| C11 | N10 | HN10 | 116.8° | 120.0° |
| N10 | C11 | C12 | 123.1° | 120.1° |
| N10 | C11 | C16 | 118.5° | 120.1° |
| C12 | C11 | C16 | 118.3° | 119.8° |
| C11 | C12 | C13 | 121.4° | 120.0° |
| C11 | C12 | H12 | 119.3° | 120.0° |
| C11 | C16 | C15 | 120.5° | 120.0° |
| C11 | C16 | H16 | 119.8° | 120.0° |
| C13 | C12 | H12 | 119.3° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.0° | 120.2° |
| C13 | C14 | H14 | 120.5° | 119.9° |
| C15 | C14 | H14 | 120.5° | 119.9° |
| C14 | C15 | C16 | 120.7° | 120.0° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C16 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C18 | N17 | HN17 | 105.3° | 120.1° |
| N17 | C18 | C19 | 115.1° | 109.4° |
| N17 | C18 | H181 | 107.6° | 109.5° |
| N17 | C18 | H182 | 106.4° | 109.5° |
| C19 | C18 | H181 | 107.6° | 109.5° |
| C19 | C18 | H182 | 106.3° | 109.4° |
| C18 | C19 | C24 | 121.6° | 120.0° |
| C18 | C19 | C20 | 119.0° | 120.0° |
| H181 | C18 | H182 | 114.0° | 109.5° |
| C24 | C19 | C20 | 119.4° | 120.1° |
| C19 | C24 | C23 | 119.9° | 120.0° |
| C19 | C24 | H24 | 120.0° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C21 | C20 | H20 | 119.9° | 120.0° |
| C20 | C21 | C22 | 120.9° | 120.0° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| C22 | C21 | H21 | 119.5° | 120.0° |
| C21 | C22 | C23 | 118.5° | 120.0° |
| C21 | C22 | CL27 | 120.3° | 120.0° |
| C23 | C22 | CL27 | 121.1° | 120.0° |
| C22 | C23 | C24 | 121.0° | 120.0° |
| C22 | C23 | H23 | 119.5° | 120.0° |
| C24 | C23 | H23 | 119.5° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H02 | 180.0° | 180.0° |
| N01 | C02 | C03 | C25 | 178.6° | 180.0° |
| N01 | C02 | C03 | C04 | 0.3° | 0.0° |
| C02 | N01 | N05 | C04 | 0.4° | 0.0° |
| C02 | N01 | N05 | C09 | 179.5° | 180.0° |
| N05 | N01 | C02 | C03 | 0.1° | 0.0° |
| N05 | N01 | C02 | H02 | 180.0° | 180.0° |
| N01 | N05 | C04 | C03 | 0.5° | 0.0° |
| N01 | N05 | C04 | N06 | 179.5° | 180.0° |
| N01 | N05 | C04 | C09 | 179.9° | 179.9° |
| N01 | N05 | C09 | N08 | 179.6° | 179.9° |
| N01 | N05 | C09 | N10 | 2.0° | 0.0° |
| C02 | C03 | C25 | C04 | 178.6° | 180.0° |
| C02 | C03 | C04 | N06 | 179.6° | 180.0° |
| C02 | C03 | C04 | N05 | 0.5° | 0.0° |
| C02 | C03 | C25 | N26 | 55.4° | 136.6° |
| H02 | C02 | C03 | C25 | 1.4° | 0.1° |
| H02 | C02 | C03 | C04 | 179.7° | 180.0° |
| C25 | C03 | C04 | N06 | 1.6° | 0.1° |
| C25 | C03 | C04 | N05 | 178.3° | 179.9° |
| C03 | C04 | N06 | N05 | 179.9° | 180.0° |
| C03 | C04 | N05 | C09 | 179.4° | 180.0° |
| C03 | C04 | N06 | C07 | 179.7° | 180.0° |
| C04 | C03 | C25 | N26 | 123.2° | 43.4° |
| N06 | C04 | N05 | C09 | 0.5° | 0.0° |
| C04 | N06 | C07 | N17 | 179.9° | 180.0° |
| C04 | N06 | C07 | N08 | 0.1° | 0.0° |
| N05 | C04 | N06 | C07 | 0.2° | 0.0° |
| C04 | N05 | C09 | N08 | 0.5° | 0.0° |
| C04 | N05 | C09 | N10 | 177.9° | 180.0° |
| N05 | C09 | N08 | C07 | 0.2° | 0.0° |
| N05 | C09 | N08 | N10 | 178.5° | 180.0° |
| N05 | C09 | N10 | C11 | 171.3° | 174.7° |
| N05 | C09 | N10 | HN10 | 8.7° | 5.2° |
| N06 | C07 | N17 | N08 | 179.8° | 180.0° |
| N06 | C07 | N08 | C09 | 0.1° | 0.0° |
| N06 | C07 | N17 | C18 | 177.7° | 0.1° |
| N06 | C07 | N17 | HN17 | 62.3° | 180.0° |
| N17 | C07 | N08 | C09 | 179.9° | 180.0° |
| C07 | N17 | C18 | HN17 | 120.0° | 180.0° |
| C07 | N17 | C18 | C19 | 82.3° | 180.0° |
| C07 | N17 | C18 | H181 | 157.7° | 60.0° |
| C07 | N17 | C18 | H182 | 35.1° | 60.1° |
| C07 | N08 | C09 | N10 | 178.3° | 180.0° |
| N08 | C07 | N17 | C18 | 2.1° | 180.0° |
| N08 | C07 | N17 | HN17 | 117.9° | 0.0° |
| N08 | C09 | N10 | C11 | 7.2° | 5.3° |
| N08 | C09 | N10 | HN10 | 172.8° | 174.7° |
| C09 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C09 | N10 | C11 | C12 | 34.4° | 147.2° |
| C09 | N10 | C11 | C16 | 147.8° | 33.1° |
| N10 | C11 | C12 | C16 | 177.8° | 179.7° |
| N10 | C11 | C12 | C13 | 175.0° | 180.0° |
| N10 | C11 | C12 | H12 | 5.0° | 0.0° |
| N10 | C11 | C16 | C15 | 174.8° | 179.7° |
| N10 | C11 | C16 | H16 | 5.2° | 0.0° |
| HN10 | N10 | C11 | C12 | 145.6° | 32.8° |
| HN10 | N10 | C11 | C16 | 32.2° | 146.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 3.1° | 0.6° |
| C12 | C11 | C16 | H16 | 176.9° | 179.7° |
| C16 | C11 | C12 | C13 | 2.7° | 0.3° |
| C16 | C11 | C12 | H12 | 177.3° | 179.7° |
| C11 | C16 | C15 | C14 | 0.7° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | H15 | 179.3° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.3° | 0.0° |
| C12 | C13 | C14 | H14 | 177.6° | 180.0° |
| H12 | C12 | C13 | C14 | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.0° | 0.3° |
| C13 | C14 | C15 | H15 | 178.0° | 180.0° |
| H13 | C13 | C14 | C15 | 177.6° | 180.0° |
| H13 | C13 | C14 | H14 | 2.4° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.2° | 179.7° |
| H14 | C14 | C15 | C16 | 178.0° | 179.7° |
| H14 | C14 | C15 | H15 | 2.1° | 0.0° |
| H15 | C15 | C16 | H16 | 0.7° | 0.0° |
| N17 | C18 | C19 | H181 | 120.0° | 120.1° |
| N17 | C18 | C19 | H182 | 117.5° | 120.0° |
| N17 | C18 | H181 | H182 | 117.7° | 120.1° |
| N17 | C18 | C19 | C24 | 22.5° | 90.0° |
| N17 | C18 | C19 | C20 | 157.3° | 89.7° |
| HN17 | N17 | C18 | C19 | 37.7° | 0.0° |
| HN17 | N17 | C18 | H181 | 82.3° | 120.0° |
| HN17 | N17 | C18 | H182 | 155.2° | 120.0° |
| C19 | C18 | H181 | H182 | 117.7° | 119.9° |
| C18 | C19 | C24 | C20 | 179.8° | 179.8° |
| C18 | C19 | C20 | C21 | 179.0° | 180.0° |
| C18 | C19 | C20 | H20 | 1.0° | 0.0° |
| C18 | C19 | C24 | C23 | 179.3° | 179.7° |
| C18 | C19 | C24 | H24 | 0.8° | 0.1° |
| H181 | C18 | C19 | C24 | 97.5° | 30.0° |
| H181 | C18 | C19 | C20 | 82.7° | 150.2° |
| H182 | C18 | C19 | C24 | 139.9° | 150.0° |
| H182 | C18 | C19 | C20 | 39.8° | 30.3° |
| C24 | C19 | C20 | C21 | 1.2° | 0.2° |
| C24 | C19 | C20 | H20 | 178.8° | 179.7° |
| C19 | C24 | C23 | C22 | 0.9° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.8° |
| C19 | C24 | C23 | H23 | 179.1° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.4° | 0.1° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| C20 | C19 | C24 | C23 | 1.0° | 0.5° |
| C20 | C19 | C24 | H24 | 179.0° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 2.2° | 0.1° |
| C20 | C21 | C22 | CL27 | 176.8° | 179.9° |
| H20 | C20 | C21 | C22 | 179.6° | 180.0° |
| H20 | C20 | C21 | H21 | 0.4° | 0.1° |
| C21 | C22 | C23 | CL27 | 179.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.4° | 0.2° |
| C21 | C22 | C23 | H23 | 177.6° | 180.0° |
| H21 | C21 | C22 | C23 | 177.8° | 180.0° |
| H21 | C21 | C22 | CL27 | 3.2° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 179.1° | 179.7° |
| CL27 | C22 | C23 | C24 | 176.5° | 179.8° |
| CL27 | C22 | C23 | H23 | 3.5° | 0.0° |
| H23 | C23 | C24 | H24 | 0.9° | 0.1° |
