P63
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 | 1.36Å | Aromatic |
N05 | C09 | sing | 1.37Å | 1.31Å | 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 | 1.35Å | |
N10 | C11 | sing | 1.40Å | 1.36Å | |
N10 | HN10 | sing | 0.97Å | 1.00Å | |
C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
N17 | C18 | sing | 1.40Å | 1.36Å | |
N17 | HN17 | sing | 0.97Å | 1.00Å | |
C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | N27 | sing | 1.40Å | 1.36Å | |
C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C25 | N26 | trip | 1.14Å | 1.16Å | |
N27 | C28 | sing | 1.35Å | 1.35Å | |
N27 | HN27 | sing | 0.97Å | 1.00Å | |
C28 | O29 | doub | 1.21Å | 1.23Å | |
C28 | C30 | sing | 1.51Å | 1.53Å | |
C30 | H301 | sing | 1.09Å | 1.10Å | |
C30 | H302 | sing | 1.09Å | 1.10Å | |
C30 | H303 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | N01 | N05 | 108.9° | 109.5° |
N01 | C02 | C03 | 109.1° | 108.8° |
N01 | C02 | H02 | 125.4° | 125.6° |
N01 | N05 | C04 | 109.9° | 108.1° |
N01 | N05 | C09 | 129.9° | 133.0° |
C03 | C02 | H02 | 125.5° | 125.6° |
C02 | C03 | C25 | 126.3° | 126.6° |
C02 | C03 | C04 | 105.0° | 106.9° |
C25 | C03 | C04 | 128.7° | 126.6° |
C03 | C25 | N26 | 176.4° | 180.0° |
C03 | C04 | N06 | 134.1° | 133.5° |
C03 | C04 | N05 | 107.2° | 106.8° |
N06 | C04 | N05 | 118.7° | 119.7° |
C04 | N06 | C07 | 118.9° | 120.1° |
C04 | N05 | C09 | 120.2° | 118.9° |
N05 | C09 | N08 | 121.6° | 119.5° |
N05 | C09 | N10 | 115.3° | 120.2° |
N06 | C07 | N17 | 120.7° | 119.6° |
N06 | C07 | N08 | 122.8° | 121.0° |
N17 | C07 | N08 | 116.5° | 119.5° |
C07 | N17 | C18 | 129.9° | 119.9° |
C07 | N17 | HN17 | 115.1° | 120.1° |
C07 | N08 | C09 | 117.8° | 120.8° |
N08 | C09 | N10 | 123.0° | 120.2° |
C09 | N10 | C11 | 126.1° | 120.0° |
C09 | N10 | HN10 | 116.9° | 120.0° |
C11 | N10 | HN10 | 117.0° | 120.0° |
N10 | C11 | C16 | 122.9° | 120.0° |
N10 | C11 | C12 | 117.0° | 120.1° |
C16 | C11 | C12 | 120.1° | 119.9° |
C11 | C16 | C15 | 121.2° | 119.9° |
C11 | C16 | H16 | 119.4° | 120.1° |
C11 | C12 | C13 | 118.2° | 119.9° |
C11 | C12 | H12 | 120.9° | 120.0° |
C13 | C12 | H12 | 120.9° | 120.0° |
C12 | C13 | C14 | 121.6° | 120.1° |
C12 | C13 | H13 | 119.2° | 120.0° |
C14 | C13 | H13 | 119.2° | 120.0° |
C13 | C14 | C15 | 119.7° | 120.1° |
C13 | C14 | H14 | 120.1° | 119.9° |
C15 | C14 | H14 | 120.1° | 119.9° |
C14 | C15 | C16 | 118.5° | 120.1° |
C14 | C15 | H15 | 120.7° | 120.0° |
C16 | C15 | H15 | 120.8° | 120.0° |
C15 | C16 | H16 | 119.4° | 120.0° |
C18 | N17 | HN17 | 115.0° | 120.0° |
N17 | C18 | C19 | 124.6° | 120.0° |
N17 | C18 | C23 | 117.9° | 120.1° |
C19 | C18 | C23 | 117.5° | 119.9° |
C18 | C19 | C20 | 122.8° | 119.8° |
C18 | C19 | H19 | 118.6° | 120.1° |
C18 | C23 | C22 | 120.8° | 120.1° |
C18 | C23 | H23 | 119.6° | 120.0° |
C20 | C19 | H19 | 118.6° | 120.1° |
C19 | C20 | N27 | 122.4° | 120.0° |
C19 | C20 | C21 | 118.5° | 119.9° |
N27 | C20 | C21 | 118.0° | 120.0° |
C20 | N27 | C28 | 128.9° | 120.0° |
C20 | N27 | HN27 | 115.6° | 120.0° |
C20 | C21 | C22 | 120.0° | 120.1° |
C20 | C21 | H21 | 120.0° | 119.9° |
C22 | C21 | H21 | 120.0° | 120.0° |
C21 | C22 | C23 | 120.3° | 120.2° |
C21 | C22 | H22 | 119.9° | 119.9° |
C23 | C22 | H22 | 119.8° | 119.9° |
C22 | C23 | H23 | 119.6° | 120.0° |
C28 | N27 | HN27 | 115.6° | 120.1° |
N27 | C28 | O29 | 121.7° | 120.0° |
N27 | C28 | C30 | 119.0° | 120.0° |
O29 | C28 | C30 | 119.3° | 120.0° |
C28 | C30 | H301 | 109.5° | 109.4° |
C28 | C30 | H302 | 109.5° | 109.5° |
C28 | C30 | H303 | 109.5° | 109.4° |
H301 | C30 | H302 | 109.4° | 109.5° |
H301 | C30 | H303 | 109.4° | 109.5° |
H302 | C30 | H303 | 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 | 178.0° | 180.0° |
N01 | C02 | C03 | C04 | 0.1° | 0.1° |
C02 | N01 | N05 | C04 | 0.3° | 0.0° |
C02 | N01 | N05 | C09 | 179.9° | 179.9° |
N05 | N01 | C02 | C03 | 0.2° | 0.1° |
N05 | N01 | C02 | H02 | 179.8° | 180.0° |
N01 | N05 | C04 | C03 | 0.2° | 0.0° |
N01 | N05 | C04 | N06 | 179.6° | 180.0° |
N01 | N05 | C04 | C09 | 179.8° | 179.9° |
N01 | N05 | C09 | N08 | 179.0° | 179.9° |
N01 | N05 | C09 | N10 | 4.0° | 0.1° |
C02 | C03 | C25 | C04 | 177.6° | 180.0° |
C02 | C03 | C04 | N06 | 179.7° | 180.0° |
C02 | C03 | C04 | N05 | 0.1° | 0.1° |
C02 | C03 | C25 | N26 | 26.4° | 129.8° |
H02 | C02 | C03 | C25 | 2.0° | 0.0° |
H02 | C02 | C03 | C04 | 179.9° | 180.0° |
C25 | C03 | C04 | N06 | 1.7° | 0.0° |
C25 | C03 | C04 | N05 | 178.1° | 180.0° |
C03 | C04 | N06 | N05 | 179.7° | 179.9° |
C03 | C04 | N05 | C09 | 180.0° | 180.0° |
C03 | C04 | N06 | C07 | 179.5° | 179.9° |
C04 | C03 | C25 | N26 | 156.0° | 50.2° |
N06 | C04 | N05 | C09 | 0.2° | 0.1° |
C04 | N06 | C07 | N17 | 179.8° | 180.0° |
C04 | N06 | C07 | N08 | 0.2° | 0.0° |
N05 | C04 | N06 | C07 | 0.2° | 0.0° |
C04 | N05 | C09 | N08 | 0.8° | 0.1° |
C04 | N05 | C09 | N10 | 176.2° | 180.0° |
N05 | C09 | N08 | C07 | 0.9° | 0.1° |
N05 | C09 | N08 | N10 | 176.8° | 179.9° |
N05 | C09 | N10 | C11 | 171.1° | 174.5° |
N05 | C09 | N10 | HN10 | 8.9° | 5.4° |
N06 | C07 | N17 | N08 | 179.7° | 180.0° |
N06 | C07 | N08 | C09 | 0.4° | 0.0° |
N06 | C07 | N17 | C18 | 10.5° | 5.6° |
N06 | C07 | N17 | HN17 | 169.5° | 174.5° |
N17 | C07 | N08 | C09 | 179.3° | 179.9° |
C07 | N17 | C18 | HN17 | 180.0° | 179.9° |
C07 | N17 | C18 | C19 | 10.8° | 145.4° |
C07 | N17 | C18 | C23 | 172.0° | 34.9° |
C07 | N08 | C09 | N10 | 176.0° | 180.0° |
N08 | C07 | N17 | C18 | 169.8° | 174.5° |
N08 | C07 | N17 | HN17 | 10.2° | 5.4° |
N08 | C09 | N10 | C11 | 5.9° | 5.6° |
N08 | C09 | N10 | HN10 | 174.1° | 174.5° |
C09 | N10 | C11 | HN10 | 180.0° | 180.0° |
C09 | N10 | C11 | C16 | 32.0° | 145.4° |
C09 | N10 | C11 | C12 | 152.1° | 34.9° |
N10 | C11 | C16 | C12 | 175.7° | 179.7° |
N10 | C11 | C12 | C13 | 167.9° | 180.0° |
N10 | C11 | C12 | H12 | 12.1° | 0.1° |
N10 | C11 | C16 | C15 | 168.1° | 179.7° |
N10 | C11 | C16 | H16 | 11.9° | 0.0° |
HN10 | N10 | C11 | C16 | 148.0° | 34.6° |
HN10 | N10 | C11 | C12 | 27.9° | 145.1° |
C16 | C11 | C12 | C13 | 8.1° | 0.3° |
C16 | C11 | C12 | H12 | 171.9° | 179.8° |
C11 | C16 | C15 | C14 | 0.3° | 0.6° |
C11 | C16 | C15 | H16 | 180.0° | 179.7° |
C11 | C16 | C15 | H15 | 179.7° | 179.7° |
C11 | C12 | C13 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 1.7° | 0.0° |
C11 | C12 | C13 | H13 | 178.4° | 179.9° |
C12 | C11 | C16 | C15 | 7.6° | 0.6° |
C12 | C11 | C16 | H16 | 172.4° | 179.7° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 5.5° | 0.0° |
C12 | C13 | C14 | H14 | 174.5° | 180.0° |
H12 | C12 | C13 | C14 | 178.3° | 179.9° |
H12 | C12 | C13 | H13 | 1.6° | 0.0° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 6.1° | 0.3° |
C13 | C14 | C15 | H15 | 173.9° | 180.0° |
H13 | C13 | C14 | C15 | 174.4° | 180.0° |
H13 | C13 | C14 | H14 | 5.6° | 0.0° |
C14 | C15 | C16 | H15 | 180.0° | 179.7° |
C14 | C15 | C16 | H16 | 179.6° | 179.7° |
H14 | C14 | C15 | C16 | 173.9° | 179.7° |
H14 | C14 | C15 | H15 | 6.1° | 0.0° |
H15 | C15 | C16 | H16 | 0.3° | 0.0° |
N17 | C18 | C19 | C23 | 177.3° | 179.7° |
N17 | C18 | C19 | C20 | 175.5° | 180.0° |
N17 | C18 | C19 | H19 | 4.5° | 0.1° |
N17 | C18 | C23 | C22 | 174.8° | 179.8° |
N17 | C18 | C23 | H23 | 5.2° | 0.0° |
HN17 | N17 | C18 | C19 | 169.2° | 34.7° |
HN17 | N17 | C18 | C23 | 8.0° | 145.0° |
C18 | C19 | C20 | H19 | 180.0° | 180.0° |
C18 | C19 | C20 | N27 | 167.1° | 180.0° |
C18 | C19 | C20 | C21 | 0.5° | 0.0° |
C19 | C18 | C23 | C22 | 2.6° | 0.5° |
C19 | C18 | C23 | H23 | 177.4° | 179.7° |
C23 | C18 | C19 | C20 | 1.8° | 0.3° |
C23 | C18 | C19 | H19 | 178.2° | 179.8° |
C18 | C23 | C22 | C21 | 1.2° | 0.5° |
C18 | C23 | C22 | H23 | 180.0° | 179.8° |
C18 | C23 | C22 | H22 | 178.8° | 179.7° |
C19 | C20 | N27 | C21 | 167.7° | 180.0° |
C19 | C20 | C21 | C22 | 2.0° | 0.0° |
C19 | C20 | C21 | H21 | 178.0° | 180.0° |
C19 | C20 | N27 | C28 | 52.2° | 34.7° |
C19 | C20 | N27 | HN27 | 127.8° | 145.3° |
H19 | C19 | C20 | N27 | 12.9° | 0.0° |
H19 | C19 | C20 | C21 | 179.5° | 180.0° |
N27 | C20 | C21 | C22 | 166.2° | 180.0° |
N27 | C20 | C21 | H21 | 13.8° | 0.0° |
C20 | N27 | C28 | HN27 | 180.0° | 180.0° |
C20 | N27 | C28 | O29 | 172.8° | 5.5° |
C20 | N27 | C28 | C30 | 7.0° | 174.5° |
C20 | C21 | C22 | H21 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 1.2° | 0.3° |
C20 | C21 | C22 | H22 | 178.8° | 180.0° |
C21 | C20 | N27 | C28 | 140.1° | 145.3° |
C21 | C20 | N27 | HN27 | 40.0° | 34.7° |
C21 | C22 | C23 | H22 | 180.0° | 179.7° |
C21 | C22 | C23 | H23 | 178.8° | 179.7° |
H21 | C21 | C22 | C23 | 178.8° | 179.8° |
H21 | C21 | C22 | H22 | 1.2° | 0.0° |
H22 | C22 | C23 | H23 | 1.2° | 0.0° |
N27 | C28 | O29 | C30 | 179.7° | 180.0° |
N27 | C28 | C30 | H301 | 6.2° | 0.0° |
N27 | C28 | C30 | H302 | 126.1° | 119.9° |
N27 | C28 | C30 | H303 | 113.8° | 120.0° |
HN27 | N27 | C28 | O29 | 7.3° | 174.5° |
HN27 | N27 | C28 | C30 | 173.0° | 5.5° |
O29 | C28 | C30 | H301 | 173.6° | 180.0° |
O29 | C28 | C30 | H302 | 53.6° | 60.0° |
O29 | C28 | C30 | H303 | 66.4° | 60.0° |
C28 | C30 | H301 | H302 | 120.0° | 120.0° |
C28 | C30 | H301 | H303 | 120.0° | 120.0° |
C28 | C30 | H302 | H303 | 120.0° | 120.0° |
H301 | C30 | H302 | H303 | 120.0° | 120.1° |