P55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.31Å | 1.35Å | 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 | 1.42Å | |
| 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 | 1.40Å | 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 | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | C22 | sing | 1.47Å | 1.47Å | |
| N17 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | N20 | sing | 1.47Å | 1.48Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N20 | C21 | sing | 1.47Å | 1.47Å | |
| N20 | C23 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C24 | H243 | 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 | 109.7° | 109.5° |
| N01 | C02 | C03 | 108.7° | 108.8° |
| N01 | C02 | H02 | 125.7° | 125.6° |
| N01 | N05 | C04 | 109.2° | 108.0° |
| N01 | N05 | C09 | 129.5° | 133.0° |
| C03 | C02 | H02 | 125.6° | 125.6° |
| C02 | C03 | C25 | 126.4° | 126.6° |
| C02 | C03 | C04 | 105.2° | 106.9° |
| C25 | C03 | C04 | 128.4° | 126.6° |
| C03 | C25 | N26 | 175.4° | 179.9° |
| C03 | C04 | N06 | 133.7° | 133.5° |
| C03 | C04 | N05 | 107.2° | 106.8° |
| N06 | C04 | N05 | 119.2° | 119.7° |
| C04 | N06 | C07 | 116.9° | 120.1° |
| C04 | N05 | C09 | 121.3° | 119.0° |
| N05 | C09 | N08 | 120.2° | 119.5° |
| N05 | C09 | N10 | 118.4° | 120.3° |
| N06 | C07 | N17 | 118.0° | 119.5° |
| N06 | C07 | N08 | 124.9° | 121.0° |
| N17 | C07 | N08 | 117.1° | 119.5° |
| C07 | N17 | C22 | 116.4° | 120.9° |
| C07 | N17 | C18 | 120.9° | 120.9° |
| C07 | N08 | C09 | 117.6° | 120.8° |
| N08 | C09 | N10 | 121.4° | 120.2° |
| C09 | N10 | C11 | 124.1° | 120.0° |
| C09 | N10 | HN10 | 117.9° | 119.9° |
| C11 | N10 | HN10 | 117.9° | 120.0° |
| N10 | C11 | C12 | 121.6° | 120.1° |
| N10 | C11 | C16 | 119.4° | 120.1° |
| C12 | C11 | C16 | 119.0° | 119.8° |
| C11 | C12 | C13 | 121.1° | 120.0° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C11 | C16 | C15 | 120.0° | 120.0° |
| C11 | C16 | H16 | 120.0° | 120.0° |
| C13 | C12 | H12 | 119.4° | 120.0° |
| C12 | C13 | C14 | 119.6° | 120.1° |
| C12 | C13 | H13 | 120.2° | 120.0° |
| C14 | C13 | H13 | 120.2° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.2° |
| C13 | C14 | H14 | 120.2° | 119.9° |
| C15 | C14 | H14 | 120.3° | 119.9° |
| C14 | C15 | C16 | 120.6° | 120.0° |
| C14 | C15 | H15 | 119.7° | 120.0° |
| C16 | C15 | H15 | 119.7° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C22 | N17 | C18 | 118.5° | 118.2° |
| N17 | C22 | C21 | 110.0° | 108.8° |
| N17 | C22 | H221 | 109.3° | 109.6° |
| N17 | C22 | H222 | 109.2° | 109.7° |
| N17 | C18 | C19 | 111.5° | 108.5° |
| N17 | C18 | H181 | 108.8° | 109.6° |
| N17 | C18 | H182 | 108.4° | 109.6° |
| C19 | C18 | H181 | 108.8° | 109.6° |
| C19 | C18 | H182 | 108.3° | 109.6° |
| C18 | C19 | N20 | 109.2° | 109.3° |
| C18 | C19 | H191 | 109.6° | 109.5° |
| C18 | C19 | H192 | 109.7° | 109.5° |
| H181 | C18 | H182 | 111.1° | 109.8° |
| N20 | C19 | H191 | 109.6° | 109.5° |
| N20 | C19 | H192 | 109.7° | 109.5° |
| C19 | N20 | C21 | 115.7° | 111.3° |
| C19 | N20 | C23 | 114.4° | 111.0° |
| H191 | C19 | H192 | 109.2° | 109.5° |
| C21 | N20 | C23 | 110.1° | 111.0° |
| N20 | C21 | C22 | 111.7° | 109.4° |
| N20 | C21 | H211 | 108.7° | 109.5° |
| N20 | C21 | H212 | 108.2° | 109.5° |
| N20 | C23 | C24 | 112.0° | 109.5° |
| N20 | C23 | H231 | 108.6° | 109.5° |
| N20 | C23 | H232 | 108.1° | 109.4° |
| C22 | C21 | H211 | 108.7° | 109.6° |
| C22 | C21 | H212 | 108.2° | 109.3° |
| C21 | C22 | H221 | 109.3° | 109.5° |
| C21 | C22 | H222 | 109.1° | 109.4° |
| H211 | C21 | H212 | 111.2° | 109.5° |
| H221 | C22 | H222 | 109.9° | 109.8° |
| C24 | C23 | H231 | 108.6° | 109.5° |
| C24 | C23 | H232 | 108.0° | 109.5° |
| C23 | C24 | H241 | 109.5° | 109.5° |
| C23 | C24 | H242 | 109.5° | 109.4° |
| C23 | C24 | H243 | 109.4° | 109.5° |
| H231 | C23 | H232 | 111.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H02 | 180.0° | 179.9° |
| N01 | C02 | C03 | C25 | 178.1° | 180.0° |
| N01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C02 | N01 | N05 | C04 | 0.5° | 0.1° |
| C02 | N01 | N05 | C09 | 179.4° | 180.0° |
| N05 | N01 | C02 | C03 | 0.1° | 0.1° |
| N05 | N01 | C02 | H02 | 179.9° | 180.0° |
| N01 | N05 | C04 | C03 | 0.6° | 0.0° |
| N01 | N05 | C04 | N06 | 179.6° | 179.9° |
| N01 | N05 | C04 | C09 | 179.9° | 179.9° |
| N01 | N05 | C09 | N08 | 179.6° | 180.0° |
| N01 | N05 | C09 | N10 | 1.6° | 0.1° |
| C02 | C03 | C25 | C04 | 177.9° | 179.9° |
| C02 | C03 | C04 | N06 | 179.7° | 179.9° |
| C02 | C03 | C04 | N05 | 0.5° | 0.0° |
| C02 | C03 | C25 | N26 | 40.3° | 103.6° |
| H02 | C02 | C03 | C25 | 2.0° | 0.1° |
| H02 | C02 | C03 | C04 | 179.7° | 180.0° |
| C25 | C03 | C04 | N06 | 2.1° | 0.1° |
| C25 | C03 | C04 | N05 | 177.8° | 180.0° |
| C03 | C04 | N06 | N05 | 179.8° | 179.9° |
| C03 | C04 | N05 | C09 | 179.3° | 180.0° |
| C03 | C04 | N06 | C07 | 179.7° | 180.0° |
| C04 | C03 | C25 | N26 | 137.6° | 76.4° |
| N06 | C04 | N05 | C09 | 0.6° | 0.1° |
| C04 | N06 | C07 | N17 | 178.6° | 180.0° |
| C04 | N06 | C07 | N08 | 0.4° | 0.1° |
| N05 | C04 | N06 | C07 | 0.1° | 0.1° |
| C04 | N05 | C09 | N08 | 0.5° | 0.1° |
| C04 | N05 | C09 | N10 | 178.3° | 180.0° |
| N05 | C09 | N08 | C07 | 0.1° | 0.1° |
| N05 | C09 | N08 | N10 | 178.8° | 179.9° |
| N05 | C09 | N10 | C11 | 170.0° | 174.4° |
| N05 | C09 | N10 | HN10 | 10.0° | 5.5° |
| N06 | C07 | N17 | N08 | 179.1° | 179.9° |
| N06 | C07 | N08 | C09 | 0.4° | 0.1° |
| N06 | C07 | N17 | C22 | 26.6° | 1.6° |
| N06 | C07 | N17 | C18 | 177.1° | 178.7° |
| N17 | C07 | N08 | C09 | 178.6° | 180.0° |
| C07 | N17 | C22 | C18 | 157.0° | 179.7° |
| C07 | N17 | C18 | C19 | 106.5° | 128.8° |
| C07 | N17 | C18 | H181 | 133.5° | 111.5° |
| C07 | N17 | C18 | H182 | 12.6° | 9.1° |
| C07 | N17 | C22 | C21 | 109.4° | 128.9° |
| C07 | N17 | C22 | H221 | 10.6° | 9.1° |
| C07 | N17 | C22 | H222 | 130.8° | 111.5° |
| C07 | N08 | C09 | N10 | 178.7° | 180.0° |
| N08 | C07 | N17 | C22 | 152.5° | 178.5° |
| N08 | C07 | N17 | C18 | 3.9° | 1.3° |
| N08 | C09 | N10 | C11 | 8.8° | 5.7° |
| N08 | C09 | N10 | HN10 | 171.2° | 174.4° |
| C09 | N10 | C11 | HN10 | 180.0° | 179.9° |
| C09 | N10 | C11 | C12 | 43.7° | 144.9° |
| C09 | N10 | C11 | C16 | 138.5° | 35.3° |
| N10 | C11 | C12 | C16 | 177.8° | 179.8° |
| N10 | C11 | C12 | C13 | 174.3° | 180.0° |
| N10 | C11 | C12 | H12 | 5.7° | 0.1° |
| N10 | C11 | C16 | C15 | 174.2° | 179.7° |
| N10 | C11 | C16 | H16 | 5.8° | 0.1° |
| HN10 | N10 | C11 | C12 | 136.3° | 35.2° |
| HN10 | N10 | C11 | C16 | 41.5° | 144.6° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C11 | C12 | C13 | H13 | 179.7° | 179.9° |
| C12 | C11 | C16 | C15 | 3.7° | 0.5° |
| C12 | C11 | C16 | H16 | 176.4° | 179.7° |
| C16 | C11 | C12 | C13 | 3.5° | 0.2° |
| C16 | C11 | C12 | H12 | 176.5° | 179.7° |
| C11 | C16 | C15 | C14 | 0.6° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.8° |
| C11 | C16 | C15 | H15 | 179.4° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.7° | 0.0° |
| C12 | C13 | C14 | H14 | 177.2° | 179.9° |
| H12 | C12 | C13 | C14 | 179.6° | 180.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.6° | 0.3° |
| C13 | C14 | C15 | H15 | 177.4° | 180.0° |
| H13 | C13 | C14 | C15 | 177.2° | 180.0° |
| H13 | C13 | C14 | H14 | 2.8° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.4° | 179.7° |
| H14 | C14 | C15 | C16 | 177.4° | 179.7° |
| H14 | C14 | C15 | H15 | 2.6° | 0.0° |
| H15 | C15 | C16 | H16 | 0.6° | 0.0° |
| C22 | N17 | C18 | C19 | 49.3° | 50.9° |
| C22 | N17 | C18 | H181 | 70.6° | 68.8° |
| C22 | N17 | C18 | H182 | 168.5° | 170.6° |
| N17 | C22 | C21 | N20 | 47.6° | 53.6° |
| N17 | C22 | C21 | H221 | 120.0° | 119.8° |
| N17 | C22 | C21 | H222 | 119.8° | 119.8° |
| N17 | C22 | C21 | H211 | 167.6° | 173.7° |
| N17 | C22 | C21 | H212 | 71.4° | 66.3° |
| N17 | C22 | H221 | H222 | 119.8° | 120.5° |
| N17 | C18 | C19 | H181 | 120.0° | 119.7° |
| N17 | C18 | C19 | H182 | 119.1° | 119.7° |
| N17 | C18 | H181 | H182 | 119.2° | 120.5° |
| N17 | C18 | C19 | N20 | 49.4° | 53.8° |
| N17 | C18 | C19 | H191 | 169.4° | 173.8° |
| N17 | C18 | C19 | H192 | 70.8° | 66.1° |
| C18 | N17 | C22 | C21 | 47.6° | 50.9° |
| C18 | N17 | C22 | H221 | 167.6° | 170.6° |
| C18 | N17 | C22 | H222 | 72.2° | 68.8° |
| C19 | C18 | H181 | H182 | 119.2° | 120.5° |
| C18 | C19 | N20 | H191 | 120.0° | 120.0° |
| C18 | C19 | N20 | H192 | 120.1° | 119.9° |
| C18 | C19 | H191 | H192 | 120.1° | 120.1° |
| C18 | C19 | N20 | C21 | 55.4° | 63.1° |
| C18 | C19 | N20 | C23 | 175.0° | 172.7° |
| H181 | C18 | C19 | N20 | 70.6° | 65.9° |
| H181 | C18 | C19 | H191 | 49.4° | 54.1° |
| H181 | C18 | C19 | H192 | 169.2° | 174.2° |
| H182 | C18 | C19 | N20 | 168.5° | 173.5° |
| H182 | C18 | C19 | H191 | 71.5° | 66.5° |
| H182 | C18 | C19 | H192 | 48.4° | 53.6° |
| N20 | C19 | H191 | H192 | 120.1° | 120.0° |
| C19 | N20 | C21 | C23 | 131.7° | 124.2° |
| C19 | N20 | C21 | C22 | 55.5° | 62.9° |
| C19 | N20 | C21 | H211 | 175.5° | 176.9° |
| C19 | N20 | C21 | H212 | 63.5° | 56.8° |
| C19 | N20 | C23 | C24 | 61.5° | 170.0° |
| C19 | N20 | C23 | H231 | 178.5° | 50.0° |
| C19 | N20 | C23 | H232 | 57.4° | 70.0° |
| H191 | C19 | N20 | C21 | 175.4° | 176.9° |
| H191 | C19 | N20 | C23 | 55.0° | 52.7° |
| H192 | C19 | N20 | C21 | 64.8° | 56.8° |
| H192 | C19 | N20 | C23 | 64.9° | 67.4° |
| N20 | C21 | C22 | H211 | 120.0° | 120.1° |
| N20 | C21 | C22 | H212 | 119.1° | 119.9° |
| N20 | C21 | H211 | H212 | 119.1° | 120.1° |
| N20 | C21 | C22 | H221 | 167.7° | 173.3° |
| N20 | C21 | C22 | H222 | 72.1° | 66.3° |
| C21 | N20 | C23 | C24 | 70.8° | 65.6° |
| C21 | N20 | C23 | H231 | 49.2° | 174.3° |
| C21 | N20 | C23 | H232 | 170.3° | 54.3° |
| C23 | N20 | C21 | C22 | 172.8° | 172.9° |
| C23 | N20 | C21 | H211 | 52.8° | 52.7° |
| C23 | N20 | C21 | H212 | 68.1° | 67.4° |
| N20 | C23 | C24 | H231 | 120.0° | 120.0° |
| N20 | C23 | C24 | H232 | 118.9° | 119.9° |
| N20 | C23 | H231 | H232 | 119.0° | 120.0° |
| N20 | C23 | C24 | H241 | 93.1° | 60.0° |
| N20 | C23 | C24 | H242 | 26.9° | 60.0° |
| N20 | C23 | C24 | H243 | 146.9° | 180.0° |
| C22 | C21 | H211 | H212 | 119.1° | 119.9° |
| C21 | C22 | H221 | H222 | 119.7° | 120.2° |
| H211 | C21 | C22 | H221 | 72.3° | 66.5° |
| H211 | C21 | C22 | H222 | 47.9° | 53.9° |
| H212 | C21 | C22 | H221 | 48.6° | 53.5° |
| H212 | C21 | C22 | H222 | 168.8° | 173.9° |
| C24 | C23 | H231 | H232 | 118.9° | 120.0° |
| C23 | C24 | H241 | H242 | 120.0° | 120.0° |
| C23 | C24 | H241 | H243 | 120.0° | 120.0° |
| C23 | C24 | H242 | H243 | 120.0° | 120.0° |
| H231 | C23 | C24 | H241 | 146.9° | NaN° |
| H231 | C23 | C24 | H242 | 93.1° | 60.0° |
| H231 | C23 | C24 | H243 | 26.9° | 60.0° |
| H232 | C23 | C24 | H241 | 25.8° | 60.0° |
| H232 | C23 | C24 | H242 | 145.8° | 180.0° |
| H232 | C23 | C24 | H243 | 94.2° | 60.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
