M87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C23 | sing | 1.35Å | 1.35Å | |
| C23 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | N12 | sing | 1.47Å | 1.46Å | |
| N12 | C11 | sing | 1.47Å | 1.42Å | |
| C11 | C08 | sing | 1.51Å | 1.51Å | |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.36Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.36Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | N01 | sing | 1.34Å | 1.38Å | Aromatic |
| C10 | C05 | sing | 1.42Å | 1.39Å | Aromatic |
| N01 | C02 | doub | 1.32Å | 1.35Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.36Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| N12 | H12 | sing | 1.01Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N02 | H022 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F23 | C23 | C24 | 122.0° | 120.1° |
| F23 | C23 | C22 | 117.5° | 120.0° |
| C24 | C23 | C22 | 120.5° | 119.9° |
| C23 | C24 | C25 | 120.3° | 120.0° |
| C23 | C24 | H24 | 119.8° | 119.9° |
| C23 | C22 | C21 | 119.3° | 120.0° |
| C23 | C22 | H22 | 120.3° | 120.0° |
| C24 | C25 | C26 | 118.8° | 120.0° |
| C25 | C24 | H24 | 119.8° | 120.1° |
| C24 | C25 | H25 | 120.6° | 120.0° |
| C25 | C26 | C21 | 120.2° | 120.0° |
| C26 | C25 | H25 | 120.6° | 119.9° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C26 | C21 | C22 | 120.8° | 120.0° |
| C26 | C21 | C14 | 124.2° | 120.0° |
| C21 | C26 | H26 | 119.9° | 120.0° |
| C22 | C21 | C14 | 115.0° | 120.0° |
| C21 | C22 | H22 | 120.3° | 120.0° |
| C21 | C14 | C13 | 117.3° | 109.5° |
| C21 | C14 | H141 | 107.5° | 109.4° |
| C21 | C14 | H142 | 107.5° | 109.5° |
| C14 | C13 | N12 | 107.3° | 109.4° |
| C13 | C14 | H141 | 107.5° | 109.5° |
| C13 | C14 | H142 | 107.4° | 109.5° |
| C14 | C13 | H131 | 110.0° | 109.5° |
| C14 | C13 | H132 | 110.0° | 109.5° |
| C13 | N12 | C11 | 113.6° | 111.0° |
| N12 | C13 | H131 | 110.0° | 109.5° |
| N12 | C13 | H132 | 110.0° | 109.4° |
| C13 | N12 | H12 | 108.4° | 111.0° |
| N12 | C11 | C08 | 119.4° | 109.5° |
| C11 | N12 | H12 | 108.4° | 111.0° |
| N12 | C11 | H111 | 106.9° | 109.5° |
| N12 | C11 | H112 | 106.9° | 109.4° |
| C11 | C08 | C07 | 122.6° | 119.5° |
| C11 | C08 | C09 | 116.6° | 119.5° |
| C08 | C11 | H111 | 106.9° | 109.5° |
| C08 | C11 | H112 | 106.9° | 109.5° |
| C07 | C08 | C09 | 120.5° | 121.0° |
| C08 | C07 | C06 | 119.6° | 120.8° |
| C08 | C07 | H07 | 120.2° | 119.6° |
| C08 | C09 | C10 | 120.3° | 119.8° |
| C08 | C09 | H09 | 119.9° | 120.1° |
| C07 | C06 | C05 | 118.9° | 119.7° |
| C06 | C07 | H07 | 120.2° | 119.6° |
| C07 | C06 | H06 | 120.5° | 120.2° |
| C06 | C05 | C10 | 121.2° | 119.6° |
| C06 | C05 | C04 | 121.4° | 121.3° |
| C05 | C06 | H06 | 120.6° | 120.2° |
| C09 | C10 | N01 | 119.1° | 121.0° |
| C09 | C10 | C05 | 119.2° | 119.1° |
| C10 | C09 | H09 | 119.8° | 120.1° |
| N01 | C10 | C05 | 121.6° | 119.9° |
| C10 | N01 | C02 | 122.4° | 121.2° |
| C10 | C05 | C04 | 117.4° | 119.1° |
| N01 | C02 | C03 | 117.3° | 121.6° |
| N01 | C02 | N02 | 120.4° | 119.2° |
| C05 | C04 | C03 | 119.2° | 118.3° |
| C05 | C04 | H04 | 120.4° | 120.8° |
| C04 | C03 | C02 | 122.2° | 119.9° |
| C03 | C04 | H04 | 120.4° | 120.9° |
| C04 | C03 | H03 | 118.9° | 120.0° |
| C03 | C02 | N02 | 122.3° | 119.2° |
| C02 | C03 | H03 | 118.9° | 120.1° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.5° | 120.0° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H021 | N02 | H022 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C23 | C24 | C22 | 179.9° | 179.7° |
| F23 | C23 | C24 | C25 | 179.8° | 180.0° |
| F23 | C23 | C22 | C21 | 179.8° | 179.8° |
| F23 | C23 | C24 | H24 | 0.2° | 0.1° |
| F23 | C23 | C22 | H22 | 0.2° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C24 | C23 | C22 | C21 | 0.1° | 0.5° |
| C24 | C23 | C22 | H22 | 179.9° | 179.7° |
| C23 | C24 | C25 | H25 | 179.9° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.2° |
| C23 | C22 | C21 | C26 | 0.7° | 0.5° |
| C23 | C22 | C21 | H22 | 180.0° | 179.8° |
| C23 | C22 | C21 | C14 | 178.9° | 179.8° |
| C22 | C23 | C24 | H24 | 179.7° | 179.8° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C21 | 0.5° | 0.1° |
| C24 | C25 | C26 | H26 | 179.5° | 180.0° |
| C25 | C26 | C21 | H26 | 180.0° | 179.9° |
| C25 | C26 | C21 | C22 | 0.9° | 0.2° |
| C25 | C26 | C21 | C14 | 179.0° | 180.0° |
| C26 | C25 | C24 | H24 | 179.9° | 179.9° |
| C26 | C21 | C22 | C14 | 178.2° | 179.8° |
| C26 | C21 | C14 | C13 | 43.7° | 90.0° |
| C26 | C21 | C22 | H22 | 179.3° | 179.7° |
| C21 | C26 | C25 | H25 | 179.5° | 180.0° |
| C26 | C21 | C14 | H141 | 164.8° | 150.0° |
| C26 | C21 | C14 | H142 | 77.4° | 30.0° |
| C22 | C21 | C14 | C13 | 138.2° | 89.8° |
| C22 | C21 | C26 | H26 | 179.1° | 179.7° |
| C22 | C21 | C14 | H141 | 17.0° | 30.2° |
| C22 | C21 | C14 | H142 | 100.7° | 150.2° |
| C21 | C14 | C13 | H141 | 121.1° | 120.0° |
| C21 | C14 | C13 | H142 | 121.1° | 120.0° |
| C21 | C14 | C13 | N12 | 172.1° | 180.0° |
| C14 | C21 | C22 | H22 | 1.1° | 0.1° |
| C14 | C21 | C26 | H26 | 1.1° | 0.1° |
| C21 | C14 | H141 | H142 | 116.5° | 120.0° |
| C21 | C14 | C13 | H131 | 68.2° | 60.0° |
| C21 | C14 | C13 | H132 | 52.4° | 60.0° |
| C14 | C13 | N12 | H131 | 119.7° | 120.0° |
| C14 | C13 | N12 | H132 | 119.7° | 120.0° |
| C14 | C13 | N12 | C11 | 179.1° | 180.0° |
| C13 | C14 | H141 | H142 | 116.4° | 120.0° |
| C14 | C13 | H131 | H132 | 121.0° | 120.1° |
| C14 | C13 | N12 | H12 | 60.3° | 56.0° |
| C13 | N12 | C11 | H12 | 120.6° | 124.0° |
| C13 | N12 | C11 | C08 | 179.6° | 180.0° |
| N12 | C13 | C14 | H141 | 51.0° | 60.0° |
| N12 | C13 | C14 | H142 | 66.8° | 60.0° |
| N12 | C13 | H131 | H132 | 121.0° | 120.0° |
| C13 | N12 | C11 | H111 | 59.0° | 60.0° |
| C13 | N12 | C11 | H112 | 58.3° | 60.0° |
| N12 | C11 | C08 | H111 | 121.4° | 120.0° |
| N12 | C11 | C08 | H112 | 121.4° | 119.9° |
| N12 | C11 | C08 | C07 | 57.6° | 90.0° |
| N12 | C11 | C08 | C09 | 128.8° | 90.3° |
| C11 | N12 | C13 | H131 | 59.4° | 60.0° |
| C11 | N12 | C13 | H132 | 61.3° | 60.0° |
| N12 | C11 | H111 | H112 | 115.5° | 120.0° |
| C11 | C08 | C07 | C09 | 173.3° | 179.7° |
| C11 | C08 | C07 | C06 | 176.7° | 180.0° |
| C11 | C08 | C09 | C10 | 177.9° | 180.0° |
| C08 | C11 | N12 | H12 | 59.0° | 56.0° |
| C08 | C11 | H111 | H112 | 115.5° | 120.0° |
| C11 | C08 | C07 | H07 | 3.3° | 0.0° |
| C11 | C08 | C09 | H09 | 2.1° | 0.0° |
| C08 | C07 | C06 | H07 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 2.3° | 0.0° |
| C07 | C08 | C09 | C10 | 4.2° | 0.2° |
| C07 | C08 | C11 | H111 | 179.0° | 30.0° |
| C07 | C08 | C11 | H112 | 63.7° | 150.0° |
| C07 | C08 | C09 | H09 | 175.8° | 179.7° |
| C08 | C07 | C06 | H06 | 177.7° | 180.0° |
| C09 | C08 | C07 | C06 | 3.4° | 0.3° |
| C08 | C09 | C10 | H09 | 180.0° | 179.9° |
| C08 | C09 | C10 | N01 | 177.8° | 180.0° |
| C08 | C09 | C10 | C05 | 3.9° | 0.1° |
| C09 | C08 | C11 | H111 | 7.4° | 149.7° |
| C09 | C08 | C11 | H112 | 109.8° | 29.7° |
| C09 | C08 | C07 | H07 | 176.6° | 179.7° |
| C07 | C06 | C05 | H06 | 180.0° | 179.9° |
| C07 | C06 | C05 | C10 | 2.1° | 0.3° |
| C07 | C06 | C05 | C04 | 177.8° | 179.9° |
| C06 | C05 | C10 | C09 | 2.9° | 0.3° |
| C06 | C05 | C10 | N01 | 178.9° | 179.7° |
| C06 | C05 | C10 | C04 | 180.0° | 179.7° |
| C06 | C05 | C04 | C03 | 179.5° | 180.0° |
| C05 | C06 | C07 | H07 | 177.7° | 180.0° |
| C06 | C05 | C04 | H04 | 0.5° | 0.1° |
| C09 | C10 | N01 | C05 | 178.2° | 179.9° |
| C09 | C10 | N01 | C02 | 178.1° | 180.0° |
| C09 | C10 | C05 | C04 | 177.1° | 180.0° |
| N01 | C10 | C05 | C04 | 1.2° | 0.1° |
| C10 | N01 | C02 | C03 | 1.4° | 0.3° |
| C10 | N01 | C02 | N02 | 179.6° | 180.0° |
| N01 | C10 | C09 | H09 | 2.2° | 0.1° |
| C05 | C10 | N01 | C02 | 0.2° | 0.1° |
| C10 | C05 | C04 | C03 | 0.6° | 0.4° |
| C05 | C10 | C09 | H09 | 176.1° | 180.0° |
| C10 | C05 | C06 | H06 | 177.9° | 179.7° |
| C10 | C05 | C04 | H04 | 179.5° | 179.7° |
| N01 | C02 | C03 | C04 | 2.1° | 0.6° |
| N01 | C02 | C03 | N02 | 178.9° | 179.7° |
| N01 | C02 | C03 | H03 | 177.9° | 179.9° |
| N01 | C02 | N02 | H021 | 0.0° | 0.0° |
| N01 | C02 | N02 | H022 | 120.0° | 180.0° |
| C05 | C04 | C03 | H04 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 1.1° | 0.6° |
| C04 | C05 | C06 | H06 | 2.1° | 0.0° |
| C05 | C04 | C03 | H03 | 178.9° | 179.9° |
| C04 | C03 | C02 | H03 | 180.0° | 179.5° |
| C04 | C03 | C02 | N02 | 179.0° | 179.7° |
| C02 | C03 | C04 | H04 | 178.9° | 179.5° |
| C03 | C02 | N02 | H021 | 178.9° | 179.8° |
| C03 | C02 | N02 | H022 | 58.9° | 0.3° |
| N02 | C02 | C03 | H03 | 1.0° | 0.2° |
| C02 | N02 | H021 | H022 | 120.0° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| H25 | C25 | C26 | H26 | 0.5° | 0.1° |
| H141 | C14 | C13 | H131 | 170.6° | 180.0° |
| H141 | C14 | C13 | H132 | 68.7° | 59.9° |
| H142 | C14 | C13 | H131 | 52.9° | 60.0° |
| H142 | C14 | C13 | H132 | 173.6° | 180.0° |
| H131 | C13 | N12 | H12 | 180.0° | 176.0° |
| H132 | C13 | N12 | H12 | 59.3° | 63.9° |
| H12 | N12 | C11 | H111 | 179.6° | 176.0° |
| H12 | N12 | C11 | H112 | 62.4° | 64.0° |
| H07 | C07 | C06 | H06 | 2.3° | 0.0° |
| H04 | C04 | C03 | H03 | 1.1° | 0.0° |
