P44
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 | 1.44Å | 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 | 1.36Å | |
| 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 | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | 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 | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C24 | sing | 1.53Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | N26 | trip | 1.14Å | 1.16Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | N05 | 110.3° | 109.6° |
| N01 | C02 | C03 | 107.7° | 108.8° |
| N01 | C02 | H02 | 126.2° | 125.6° |
| N01 | N05 | C04 | 108.8° | 108.0° |
| N01 | N05 | C09 | 131.0° | 133.0° |
| C03 | C02 | H02 | 126.2° | 125.6° |
| C02 | C03 | C25 | 128.4° | 126.6° |
| C02 | C03 | C04 | 105.9° | 106.8° |
| C25 | C03 | C04 | 125.6° | 126.6° |
| C03 | C25 | N26 | 174.8° | 180.0° |
| C03 | C04 | N06 | 132.4° | 133.5° |
| C03 | C04 | N05 | 107.2° | 106.9° |
| N06 | C04 | N05 | 120.3° | 119.6° |
| C04 | N06 | C07 | 116.6° | 120.1° |
| C04 | N05 | C09 | 120.2° | 119.0° |
| N05 | C09 | N08 | 120.4° | 119.4° |
| N05 | C09 | N10 | 118.6° | 120.3° |
| N06 | C07 | N17 | 117.7° | 119.5° |
| N06 | C07 | N08 | 124.2° | 121.0° |
| N17 | C07 | N08 | 118.1° | 119.5° |
| C07 | N17 | C18 | 121.5° | 120.0° |
| C07 | N17 | HN17 | 105.6° | 120.0° |
| C07 | N08 | C09 | 118.3° | 120.8° |
| N08 | C09 | N10 | 121.1° | 120.3° |
| C09 | N10 | C11 | 127.6° | 120.0° |
| C09 | N10 | HN10 | 116.2° | 120.0° |
| C11 | N10 | HN10 | 116.2° | 120.0° |
| N10 | C11 | C12 | 124.3° | 120.1° |
| N10 | C11 | C16 | 117.0° | 120.1° |
| C12 | C11 | C16 | 118.6° | 119.8° |
| C11 | C12 | C13 | 121.2° | 119.9° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C11 | C16 | C15 | 120.3° | 119.9° |
| C11 | C16 | H16 | 119.8° | 120.0° |
| C13 | C12 | H12 | 119.4° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C14 | C13 | H13 | 120.1° | 119.9° |
| C13 | C14 | C15 | 119.3° | 120.1° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C15 | C14 | H14 | 120.4° | 119.9° |
| C14 | C15 | C16 | 120.7° | 120.1° |
| C14 | C15 | H15 | 119.7° | 120.0° |
| C16 | C15 | H15 | 119.6° | 119.9° |
| C15 | C16 | H16 | 119.9° | 120.1° |
| C18 | N17 | HN17 | 105.7° | 120.0° |
| N17 | C18 | C19 | 111.8° | 109.5° |
| N17 | C18 | H181 | 108.7° | 109.5° |
| N17 | C18 | H182 | 108.2° | 109.5° |
| C19 | C18 | H181 | 108.7° | 109.5° |
| C19 | C18 | H182 | 108.2° | 109.4° |
| C18 | C19 | C20 | 112.2° | 109.5° |
| C18 | C19 | C24 | 112.4° | 109.5° |
| C18 | C19 | H19 | 106.1° | 109.5° |
| H181 | C18 | H182 | 111.3° | 109.5° |
| C20 | C19 | C24 | 111.1° | 109.4° |
| C20 | C19 | H19 | 107.4° | 109.5° |
| C19 | C20 | C21 | 109.6° | 109.5° |
| C19 | C20 | H201 | 109.4° | 109.4° |
| C19 | C20 | H202 | 109.4° | 109.5° |
| C24 | C19 | H19 | 107.3° | 109.5° |
| C19 | C24 | C23 | 111.8° | 109.4° |
| C19 | C24 | H241 | 108.7° | 109.5° |
| C19 | C24 | H242 | 108.2° | 109.5° |
| C21 | C20 | H201 | 109.4° | 109.5° |
| C21 | C20 | H202 | 109.4° | 109.5° |
| C20 | C21 | C22 | 111.5° | 109.5° |
| C20 | C21 | H211 | 108.8° | 109.5° |
| C20 | C21 | H212 | 108.3° | 109.5° |
| H201 | C20 | H202 | 109.6° | 109.4° |
| C22 | C21 | H211 | 108.8° | 109.5° |
| C22 | C21 | H212 | 108.4° | 109.5° |
| C21 | C22 | C23 | 110.3° | 109.4° |
| C21 | C22 | H221 | 109.2° | 109.5° |
| C21 | C22 | H222 | 109.0° | 109.5° |
| H211 | C21 | H212 | 111.1° | 109.4° |
| C23 | C22 | H221 | 109.2° | 109.5° |
| C23 | C22 | H222 | 109.0° | 109.5° |
| C22 | C23 | C24 | 111.7° | 109.5° |
| C22 | C23 | H231 | 108.8° | 109.5° |
| C22 | C23 | H232 | 108.2° | 109.5° |
| H221 | C22 | H222 | 110.1° | 109.5° |
| C24 | C23 | H231 | 108.7° | 109.5° |
| C24 | C23 | H232 | 108.3° | 109.4° |
| C23 | C24 | H241 | 108.7° | 109.5° |
| C23 | C24 | H242 | 108.2° | 109.5° |
| H231 | C23 | H232 | 111.2° | 109.4° |
| H241 | C24 | H242 | 111.3° | 109.5° |
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 | 176.7° | 180.0° |
| N01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | N01 | N05 | C04 | 0.4° | 0.0° |
| C02 | N01 | N05 | C09 | 179.0° | 180.0° |
| N05 | N01 | C02 | C03 | 0.0° | 0.0° |
| N05 | N01 | C02 | H02 | 180.0° | 180.0° |
| N01 | N05 | C04 | C03 | 0.7° | 0.0° |
| N01 | N05 | C04 | N06 | 179.7° | 180.0° |
| N01 | N05 | C04 | C09 | 179.5° | 180.0° |
| N01 | N05 | C09 | N08 | 179.8° | 180.0° |
| N01 | N05 | C09 | N10 | 0.2° | 0.0° |
| C02 | C03 | C25 | C04 | 176.5° | 180.0° |
| C02 | C03 | C04 | N06 | 179.8° | 180.0° |
| C02 | C03 | C04 | N05 | 0.7° | 0.0° |
| C02 | C03 | C25 | N26 | 91.3° | 12.0° |
| H02 | C02 | C03 | C25 | 3.3° | 0.0° |
| H02 | C02 | C03 | C04 | 179.6° | 180.0° |
| C25 | C03 | C04 | N06 | 3.0° | 0.0° |
| C25 | C03 | C04 | N05 | 176.5° | 180.0° |
| C03 | C04 | N06 | N05 | 179.4° | 180.0° |
| C03 | C04 | N05 | C09 | 178.8° | 180.0° |
| C03 | C04 | N06 | C07 | 179.1° | 180.0° |
| C04 | C03 | C25 | N26 | 85.2° | 168.0° |
| N06 | C04 | N05 | C09 | 0.8° | 0.0° |
| C04 | N06 | C07 | N17 | 178.7° | 180.0° |
| C04 | N06 | C07 | N08 | 0.3° | 0.1° |
| N05 | C04 | N06 | C07 | 0.4° | 0.1° |
| C04 | N05 | C09 | N08 | 0.5° | 0.0° |
| C04 | N05 | C09 | N10 | 179.1° | 180.0° |
| N05 | C09 | N08 | C07 | 0.2° | 0.0° |
| N05 | C09 | N08 | N10 | 179.6° | 180.0° |
| N05 | C09 | N10 | C11 | 171.4° | 174.7° |
| N05 | C09 | N10 | HN10 | 8.6° | 5.3° |
| N06 | C07 | N17 | N08 | 179.1° | 179.9° |
| N06 | C07 | N08 | C09 | 0.6° | 0.1° |
| N06 | C07 | N17 | C18 | 177.5° | 0.0° |
| N06 | C07 | N17 | HN17 | 62.5° | 180.0° |
| N17 | C07 | N08 | C09 | 178.4° | 180.0° |
| C07 | N17 | C18 | HN17 | 120.0° | 180.0° |
| C07 | N17 | C18 | C19 | 89.0° | 180.0° |
| C07 | N17 | C18 | H181 | 151.0° | 60.0° |
| C07 | N17 | C18 | H182 | 30.0° | 60.0° |
| C07 | N08 | C09 | N10 | 179.8° | 180.0° |
| N08 | C07 | N17 | C18 | 3.4° | 180.0° |
| N08 | C07 | N17 | HN17 | 116.6° | 0.0° |
| N08 | C09 | N10 | C11 | 8.2° | 5.3° |
| N08 | C09 | N10 | HN10 | 171.8° | 174.7° |
| C09 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C09 | N10 | C11 | C12 | 33.6° | 147.2° |
| C09 | N10 | C11 | C16 | 148.0° | 33.0° |
| N10 | C11 | C12 | C16 | 178.3° | 179.8° |
| N10 | C11 | C12 | C13 | 176.5° | 180.0° |
| N10 | C11 | C12 | H12 | 3.5° | 0.0° |
| N10 | C11 | C16 | C15 | 176.6° | 179.6° |
| N10 | C11 | C16 | H16 | 3.4° | 0.1° |
| HN10 | N10 | C11 | C12 | 146.4° | 32.8° |
| HN10 | N10 | C11 | C16 | 32.0° | 146.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 1.8° | 0.6° |
| C12 | C11 | C16 | H16 | 178.1° | 179.7° |
| C16 | C11 | C12 | C13 | 1.8° | 0.3° |
| C16 | C11 | C12 | H12 | 178.2° | 179.8° |
| C11 | C16 | C15 | C14 | 0.2° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | H15 | 179.8° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.0° |
| C12 | C13 | C14 | H14 | 178.4° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 179.9° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.5° | 0.3° |
| C13 | C14 | C15 | H15 | 178.5° | 180.0° |
| H13 | C13 | C14 | C15 | 178.4° | 180.0° |
| H13 | C13 | C14 | H14 | 1.6° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.6° |
| C14 | C15 | C16 | H16 | 179.8° | 179.7° |
| H14 | C14 | C15 | C16 | 178.5° | 179.7° |
| H14 | C14 | C15 | H15 | 1.6° | 0.1° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| N17 | C18 | C19 | H181 | 120.0° | 120.0° |
| N17 | C18 | C19 | H182 | 119.0° | 120.0° |
| N17 | C18 | H181 | H182 | 119.1° | 120.0° |
| N17 | C18 | C19 | C20 | 62.0° | 175.0° |
| N17 | C18 | C19 | C24 | 172.0° | 65.0° |
| N17 | C18 | C19 | H19 | 55.1° | 55.0° |
| HN17 | N17 | C18 | C19 | 31.0° | 0.0° |
| HN17 | N17 | C18 | H181 | 89.0° | 120.0° |
| HN17 | N17 | C18 | H182 | 150.0° | 120.0° |
| C19 | C18 | H181 | H182 | 119.1° | 120.0° |
| C18 | C19 | C20 | C24 | 126.7° | 120.0° |
| C18 | C19 | C20 | H19 | 116.2° | 120.0° |
| C18 | C19 | C24 | H19 | 116.2° | 120.0° |
| C18 | C19 | C20 | C21 | 176.4° | NaN° |
| C18 | C19 | C20 | H201 | 56.4° | 60.0° |
| C18 | C19 | C20 | H202 | 63.7° | 60.0° |
| C18 | C19 | C24 | C23 | 178.3° | 180.0° |
| C18 | C19 | C24 | H241 | 61.7° | 60.0° |
| C18 | C19 | C24 | H242 | 59.3° | 60.0° |
| H181 | C18 | C19 | C20 | 58.0° | 55.0° |
| H181 | C18 | C19 | C24 | 68.0° | 175.0° |
| H181 | C18 | C19 | H19 | 175.1° | 65.0° |
| H182 | C18 | C19 | C20 | 179.0° | 65.0° |
| H182 | C18 | C19 | C24 | 53.0° | 55.0° |
| H182 | C18 | C19 | H19 | 63.9° | 175.0° |
| C20 | C19 | C24 | H19 | 117.2° | 119.9° |
| C19 | C20 | C21 | H201 | 120.0° | 120.0° |
| C19 | C20 | C21 | H202 | 119.9° | 120.0° |
| C19 | C20 | H201 | H202 | 119.9° | 119.9° |
| C19 | C20 | C21 | C22 | 58.6° | 60.0° |
| C19 | C20 | C21 | H211 | 61.4° | 60.0° |
| C19 | C20 | C21 | H212 | 177.8° | 179.9° |
| C20 | C19 | C24 | C23 | 55.1° | 60.0° |
| C20 | C19 | C24 | H241 | 65.0° | 60.0° |
| C20 | C19 | C24 | H242 | 174.1° | 180.0° |
| C24 | C19 | C20 | C21 | 56.8° | 60.0° |
| C24 | C19 | C20 | H201 | 176.8° | 180.0° |
| C24 | C19 | C20 | H202 | 63.1° | 60.1° |
| C19 | C24 | C23 | C22 | 53.8° | 60.0° |
| C19 | C24 | C23 | H241 | 120.0° | 120.0° |
| C19 | C24 | C23 | H242 | 119.0° | 120.0° |
| C19 | C24 | C23 | H231 | 66.2° | 60.0° |
| C19 | C24 | C23 | H232 | 172.8° | 180.0° |
| C19 | C24 | H241 | H242 | 119.1° | 120.0° |
| H19 | C19 | C20 | C21 | 60.2° | 60.0° |
| H19 | C19 | C20 | H201 | 59.8° | 60.1° |
| H19 | C19 | C20 | H202 | 179.8° | NaN° |
| H19 | C19 | C24 | C23 | 62.1° | 60.0° |
| H19 | C19 | C24 | H241 | 177.9° | 179.9° |
| H19 | C19 | C24 | H242 | 56.9° | 60.0° |
| C21 | C20 | H201 | H202 | 119.9° | 120.0° |
| C20 | C21 | C22 | H211 | 120.0° | 120.0° |
| C20 | C21 | C22 | H212 | 119.1° | 120.0° |
| C20 | C21 | H211 | H212 | 119.2° | 119.9° |
| C20 | C21 | C22 | C23 | 57.4° | 60.0° |
| C20 | C21 | C22 | H221 | 177.4° | 180.0° |
| C20 | C21 | C22 | H222 | 62.3° | 60.0° |
| H201 | C20 | C21 | C22 | 178.6° | 180.0° |
| H201 | C20 | C21 | H211 | 58.6° | 60.0° |
| H201 | C20 | C21 | H212 | 62.2° | 60.0° |
| H202 | C20 | C21 | C22 | 61.3° | 60.0° |
| H202 | C20 | C21 | H211 | 178.7° | 180.0° |
| H202 | C20 | C21 | H212 | 57.8° | 60.0° |
| C22 | C21 | H211 | H212 | 119.2° | 120.0° |
| C21 | C22 | C23 | H221 | 120.0° | 120.0° |
| C21 | C22 | C23 | H222 | 119.7° | 120.0° |
| C21 | C22 | H221 | H222 | 119.7° | 120.1° |
| C21 | C22 | C23 | C24 | 54.4° | 60.1° |
| C21 | C22 | C23 | H231 | 65.6° | 60.0° |
| C21 | C22 | C23 | H232 | 173.5° | 180.0° |
| H211 | C21 | C22 | C23 | 62.6° | 60.0° |
| H211 | C21 | C22 | H221 | 57.4° | 60.0° |
| H211 | C21 | C22 | H222 | 177.7° | 180.0° |
| H212 | C21 | C22 | C23 | 176.5° | 180.0° |
| H212 | C21 | C22 | H221 | 63.5° | 60.0° |
| H212 | C21 | C22 | H222 | 56.8° | 60.0° |
| C23 | C22 | H221 | H222 | 119.6° | 120.0° |
| C22 | C23 | C24 | H231 | 120.0° | 120.1° |
| C22 | C23 | C24 | H232 | 119.1° | 120.0° |
| C22 | C23 | H231 | H232 | 119.1° | 120.0° |
| C22 | C23 | C24 | H241 | 66.2° | 59.9° |
| C22 | C23 | C24 | H242 | 172.8° | 180.0° |
| H221 | C22 | C23 | C24 | 174.5° | 179.9° |
| H221 | C22 | C23 | H231 | 54.5° | 60.0° |
| H221 | C22 | C23 | H232 | 66.5° | 60.0° |
| H222 | C22 | C23 | C24 | 65.3° | 60.0° |
| H222 | C22 | C23 | H231 | 174.8° | 179.9° |
| H222 | C22 | C23 | H232 | 53.8° | 60.0° |
| C24 | C23 | H231 | H232 | 119.1° | 120.0° |
| C23 | C24 | H241 | H242 | 119.0° | 120.0° |
| H231 | C23 | C24 | H241 | 173.8° | 180.0° |
| H231 | C23 | C24 | H242 | 52.8° | 59.9° |
| H232 | C23 | C24 | H241 | 52.8° | 60.0° |
| H232 | C23 | C24 | H242 | 68.2° | 60.0° |
