M85
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | doub | 1.32Å | 1.34Å | Aromatic |
N01 | C10 | sing | 1.34Å | 1.36Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.36Å | |
C02 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
C03 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
C05 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
C06 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
C08 | C09 | sing | 1.36Å | 1.39Å | Aromatic |
C08 | C11 | sing | 1.51Å | 1.51Å | |
C09 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
C11 | O12 | sing | 1.43Å | 1.43Å | |
O12 | C25 | sing | 1.36Å | 1.37Å | |
C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | C27 | sing | 1.51Å | 1.52Å | |
C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
C27 | N28 | sing | 1.47Å | 1.47Å | |
N28 | C29 | sing | 1.47Å | 1.47Å | |
N02 | HN02 | sing | 0.97Å | 1.00Å | |
N02 | HN0A | sing | 0.97Å | 1.00Å | |
C03 | H03 | sing | 1.08Å | 1.08Å | |
C04 | H04 | sing | 1.08Å | 1.08Å | |
C06 | H06 | sing | 1.08Å | 1.08Å | |
C07 | H07 | sing | 1.08Å | 1.08Å | |
C09 | H09 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C27 | H27 | sing | 1.09Å | 1.10Å | |
C27 | H27A | sing | 1.09Å | 1.10Å | |
N28 | HN28 | sing | 1.01Å | 1.00Å | |
C29 | H29 | sing | 1.09Å | 1.10Å | |
C29 | H29A | sing | 1.09Å | 1.10Å | |
C29 | H29B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | N01 | C10 | 121.1° | 121.2° |
N01 | C02 | N02 | 120.3° | 119.2° |
N01 | C02 | C03 | 119.7° | 121.5° |
N01 | C10 | C05 | 120.6° | 119.9° |
N01 | C10 | C09 | 119.6° | 120.9° |
N02 | C02 | C03 | 120.0° | 119.2° |
C02 | N02 | HN02 | 109.5° | 120.0° |
C02 | N02 | HN0A | 109.4° | 120.0° |
C02 | C03 | C04 | 120.7° | 119.9° |
C02 | C03 | H03 | 119.7° | 120.1° |
C03 | C04 | C05 | 118.4° | 118.3° |
C04 | C03 | H03 | 119.6° | 120.0° |
C03 | C04 | H04 | 120.8° | 120.8° |
C04 | C05 | C06 | 119.7° | 121.3° |
C04 | C05 | C10 | 119.6° | 119.1° |
C05 | C04 | H04 | 120.8° | 120.9° |
C06 | C05 | C10 | 120.7° | 119.6° |
C05 | C06 | C07 | 119.5° | 119.6° |
C05 | C06 | H06 | 120.3° | 120.2° |
C05 | C10 | C09 | 119.8° | 119.1° |
C06 | C07 | C08 | 119.8° | 120.9° |
C07 | C06 | H06 | 120.2° | 120.2° |
C06 | C07 | H07 | 120.1° | 119.6° |
C07 | C08 | C09 | 120.8° | 121.0° |
C07 | C08 | C11 | 119.0° | 119.5° |
C08 | C07 | H07 | 120.1° | 119.6° |
C09 | C08 | C11 | 120.1° | 119.5° |
C08 | C09 | C10 | 119.4° | 119.7° |
C08 | C09 | H09 | 120.3° | 120.1° |
C08 | C11 | O12 | 110.6° | 109.5° |
C08 | C11 | H11 | 109.2° | 109.5° |
C08 | C11 | H11A | 109.2° | 109.5° |
C10 | C09 | H09 | 120.3° | 120.2° |
C11 | O12 | C25 | 119.2° | 117.1° |
O12 | C11 | H11 | 109.2° | 109.4° |
O12 | C11 | H11A | 109.2° | 109.5° |
O12 | C25 | C24 | 120.3° | 120.1° |
O12 | C25 | C26 | 119.6° | 120.1° |
C22 | C21 | C26 | 119.4° | 120.1° |
C22 | C21 | C27 | 120.8° | 120.0° |
C21 | C22 | C23 | 120.5° | 120.1° |
C21 | C22 | H22 | 119.7° | 119.9° |
C26 | C21 | C27 | 119.8° | 119.9° |
C21 | C26 | C25 | 120.3° | 119.9° |
C21 | C26 | H26 | 119.9° | 120.1° |
C21 | C27 | N28 | 110.6° | 109.5° |
C21 | C27 | H27 | 109.2° | 109.5° |
C21 | C27 | H27A | 109.2° | 109.5° |
C22 | C23 | C24 | 119.8° | 120.0° |
C23 | C22 | H22 | 119.7° | 120.0° |
C22 | C23 | H23 | 120.1° | 120.0° |
C23 | C24 | C25 | 119.9° | 120.0° |
C24 | C23 | H23 | 120.1° | 120.0° |
C23 | C24 | H24 | 120.0° | 120.0° |
C24 | C25 | C26 | 120.1° | 119.9° |
C25 | C24 | H24 | 120.1° | 120.0° |
C25 | C26 | H26 | 119.9° | 120.0° |
C27 | N28 | C29 | 109.8° | 111.0° |
N28 | C27 | H27 | 109.2° | 109.5° |
N28 | C27 | H27A | 109.2° | 109.4° |
C27 | N28 | HN28 | 109.4° | 111.0° |
C29 | N28 | HN28 | 109.4° | 111.0° |
N28 | C29 | H29 | 109.5° | 109.5° |
N28 | C29 | H29A | 109.5° | 109.4° |
N28 | C29 | H29B | 109.5° | 109.5° |
HN02 | N02 | HN0A | 109.5° | 120.0° |
H11 | C11 | H11A | 109.4° | 109.5° |
H27 | C27 | H27A | 109.5° | 109.5° |
H29 | C29 | H29A | 109.5° | 109.5° |
H29 | C29 | H29B | 109.5° | 109.4° |
H29A | C29 | H29B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | N02 | C03 | 179.3° | 180.0° |
N01 | C02 | C03 | C04 | 0.2° | 0.0° |
C02 | N01 | C10 | C05 | 0.0° | 0.0° |
C02 | N01 | C10 | C09 | 179.6° | 180.0° |
N01 | C02 | N02 | HN02 | 0.0° | 0.0° |
N01 | C02 | N02 | HN0A | 120.0° | 180.0° |
N01 | C02 | C03 | H03 | 179.8° | 180.0° |
C10 | N01 | C02 | N02 | 179.7° | 180.0° |
C10 | N01 | C02 | C03 | 0.4° | 0.0° |
N01 | C10 | C05 | C04 | 0.5° | 0.1° |
N01 | C10 | C05 | C06 | 179.6° | 179.9° |
N01 | C10 | C05 | C09 | 179.6° | 179.9° |
N01 | C10 | C09 | C08 | 179.9° | 180.0° |
N01 | C10 | C09 | H09 | 0.1° | 0.0° |
N02 | C02 | C03 | C04 | 179.5° | 180.0° |
C02 | N02 | HN02 | HN0A | 120.0° | 180.0° |
N02 | C02 | C03 | H03 | 0.5° | 0.0° |
C02 | C03 | C04 | H03 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.3° | 0.0° |
C03 | C02 | N02 | HN02 | 179.3° | 180.0° |
C03 | C02 | N02 | HN0A | 60.7° | 0.0° |
C02 | C03 | C04 | H04 | 179.7° | 180.0° |
C03 | C04 | C05 | H04 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 179.8° | 180.0° |
C03 | C04 | C05 | C10 | 0.7° | 0.1° |
C04 | C05 | C06 | C10 | 179.1° | 179.9° |
C04 | C05 | C06 | C07 | 178.7° | 179.9° |
C04 | C05 | C10 | C09 | 179.9° | 180.0° |
C05 | C04 | C03 | H03 | 179.7° | 179.9° |
C04 | C05 | C06 | H06 | 1.3° | 0.1° |
C05 | C06 | C07 | H06 | 180.0° | 179.9° |
C05 | C06 | C07 | C08 | 1.8° | 0.0° |
C06 | C05 | C10 | C09 | 0.8° | 0.1° |
C06 | C05 | C04 | H04 | 0.2° | 0.1° |
C05 | C06 | C07 | H07 | 178.2° | 180.0° |
C10 | C05 | C06 | C07 | 0.3° | 0.1° |
C05 | C10 | C09 | C08 | 0.5° | 0.1° |
C10 | C05 | C04 | H04 | 179.3° | 180.0° |
C10 | C05 | C06 | H06 | 179.6° | 180.0° |
C05 | C10 | C09 | H09 | 179.5° | 180.0° |
C06 | C07 | C08 | H07 | 180.0° | 180.0° |
C06 | C07 | C08 | C09 | 2.2° | 0.0° |
C06 | C07 | C08 | C11 | 179.1° | 180.0° |
C07 | C08 | C09 | C11 | 178.7° | 180.0° |
C07 | C08 | C09 | C10 | 1.0° | 0.0° |
C07 | C08 | C11 | O12 | 130.1° | 90.0° |
C08 | C07 | C06 | H06 | 178.1° | 179.9° |
C07 | C08 | C09 | H09 | 179.0° | 180.0° |
C07 | C08 | C11 | H11 | 109.7° | 150.1° |
C07 | C08 | C11 | H11A | 9.9° | 30.1° |
C08 | C09 | C10 | H09 | 180.0° | 180.0° |
C09 | C08 | C11 | O12 | 51.2° | 90.0° |
C09 | C08 | C07 | H07 | 177.8° | 180.0° |
C09 | C08 | C11 | H11 | 69.0° | 30.0° |
C09 | C08 | C11 | H11A | 171.4° | 150.0° |
C11 | C08 | C09 | C10 | 179.7° | 180.0° |
C08 | C11 | O12 | H11 | 120.2° | 120.0° |
C08 | C11 | O12 | H11A | 120.2° | 120.1° |
C08 | C11 | O12 | C25 | 159.2° | 180.0° |
C11 | C08 | C07 | H07 | 0.9° | 0.0° |
C11 | C08 | C09 | H09 | 0.3° | 0.0° |
C08 | C11 | H11 | H11A | 119.5° | 120.1° |
C11 | O12 | C25 | C24 | 133.2° | 0.0° |
C11 | O12 | C25 | C26 | 46.6° | 180.0° |
O12 | C11 | H11 | H11A | 119.5° | 119.9° |
O12 | C25 | C26 | C21 | 179.8° | 180.0° |
O12 | C25 | C24 | C23 | 179.9° | 180.0° |
O12 | C25 | C24 | C26 | 179.8° | 180.0° |
C25 | O12 | C11 | H11 | 80.7° | 60.0° |
C25 | O12 | C11 | H11A | 39.0° | 59.9° |
O12 | C25 | C24 | H24 | 0.1° | 0.0° |
O12 | C25 | C26 | H26 | 0.2° | 0.0° |
C22 | C21 | C26 | C27 | 179.8° | 179.7° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.1° | 0.0° |
C22 | C21 | C26 | C25 | 0.0° | 0.0° |
C22 | C21 | C27 | N28 | 109.1° | 90.0° |
C21 | C22 | C23 | H23 | 180.0° | 180.0° |
C22 | C21 | C26 | H26 | 179.9° | 180.0° |
C22 | C21 | C27 | H27 | 130.7° | 150.0° |
C22 | C21 | C27 | H27A | 11.0° | 30.0° |
C26 | C21 | C22 | C23 | 0.0° | 0.0° |
C21 | C26 | C25 | C24 | 0.0° | 0.0° |
C21 | C26 | C25 | H26 | 180.0° | 180.0° |
C26 | C21 | C27 | N28 | 70.7° | 90.3° |
C26 | C21 | C22 | H22 | 180.0° | 180.0° |
C26 | C21 | C27 | H27 | 49.4° | 29.7° |
C26 | C21 | C27 | H27A | 169.1° | 149.7° |
C27 | C21 | C22 | C23 | 179.9° | 179.7° |
C27 | C21 | C26 | C25 | 179.9° | 179.7° |
C21 | C27 | N28 | H27 | 120.2° | 120.0° |
C21 | C27 | N28 | H27A | 120.2° | 120.0° |
C21 | C27 | N28 | C29 | 65.6° | 180.0° |
C27 | C21 | C22 | H22 | 0.1° | 0.3° |
C27 | C21 | C26 | H26 | 0.1° | 0.3° |
C21 | C27 | H27 | H27A | 119.5° | 120.0° |
C21 | C27 | N28 | HN28 | 54.4° | 56.0° |
C22 | C23 | C24 | H23 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 0.1° | 0.0° |
C22 | C23 | C24 | H24 | 179.9° | 180.0° |
C23 | C24 | C25 | H24 | 180.0° | 180.0° |
C23 | C24 | C25 | C26 | 0.1° | 0.0° |
C24 | C23 | C22 | H22 | 179.9° | 180.0° |
C25 | C24 | C23 | H23 | 179.9° | 180.0° |
C24 | C25 | C26 | H26 | 180.0° | 180.0° |
C26 | C25 | C24 | H24 | 179.9° | 180.0° |
C27 | N28 | C29 | HN28 | 120.1° | 124.0° |
N28 | C27 | H27 | H27A | 119.5° | 119.9° |
C27 | N28 | C29 | H29 | 180.0° | 60.0° |
C27 | N28 | C29 | H29A | 60.0° | 60.0° |
C27 | N28 | C29 | H29B | 60.0° | 180.0° |
C29 | N28 | C27 | H27 | 174.2° | 59.9° |
C29 | N28 | C27 | H27A | 54.6° | 60.0° |
N28 | C29 | H29 | H29A | 120.0° | 119.9° |
N28 | C29 | H29 | H29B | 120.0° | 120.0° |
N28 | C29 | H29A | H29B | 120.0° | 120.0° |
H03 | C03 | C04 | H04 | 0.3° | 0.0° |
H06 | C06 | C07 | H07 | 1.9° | 0.0° |
H22 | C22 | C23 | H23 | 0.0° | 0.0° |
H23 | C23 | C24 | H24 | 0.1° | 0.0° |
H27 | C27 | N28 | HN28 | 65.7° | 176.0° |
H27A | C27 | N28 | HN28 | 174.6° | 64.0° |
HN28 | N28 | C29 | H29 | 59.9° | 176.0° |
HN28 | N28 | C29 | H29A | 179.9° | 64.0° |
HN28 | N28 | C29 | H29B | 60.1° | 56.0° |
H29 | C29 | H29A | H29B | 120.0° | 120.0° |