M94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | N29 | sing | 1.47Å | 1.48Å | |
| N29 | C28 | sing | 1.47Å | 1.47Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | C25 | sing | 1.51Å | 1.51Å | |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | O12 | sing | 1.36Å | 1.37Å | |
| O12 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C08 | sing | 1.51Å | 1.50Å | |
| C10 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C05 | doub | 1.42Å | 1.39Å | Aromatic |
| C10 | N01 | sing | 1.34Å | 1.35Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.36Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.34Å | Aromatic |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| N29 | H29 | sing | 1.01Å | 1.00Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | 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) |
| C30 | N29 | C28 | 109.6° | 111.0° |
| N29 | C30 | H301 | 109.5° | 109.5° |
| N29 | C30 | H302 | 109.4° | 109.4° |
| N29 | C30 | H303 | 109.4° | 109.5° |
| C30 | N29 | H29 | 109.4° | 111.0° |
| N29 | C28 | C27 | 112.0° | 109.5° |
| C28 | N29 | H29 | 109.4° | 111.0° |
| N29 | C28 | H281 | 108.8° | 109.5° |
| N29 | C28 | H282 | 108.8° | 109.5° |
| C28 | C27 | C25 | 107.3° | 109.5° |
| C27 | C28 | H281 | 108.9° | 109.5° |
| C27 | C28 | H282 | 108.9° | 109.5° |
| C28 | C27 | H271 | 110.0° | 109.5° |
| C28 | C27 | H272 | 110.0° | 109.5° |
| C27 | C25 | C26 | 117.5° | 120.0° |
| C27 | C25 | C24 | 122.6° | 119.9° |
| C25 | C27 | H271 | 110.0° | 109.4° |
| C25 | C27 | H272 | 110.0° | 109.5° |
| C25 | C26 | C21 | 120.6° | 120.0° |
| C26 | C25 | C24 | 119.8° | 120.1° |
| C25 | C26 | H26 | 119.7° | 120.0° |
| C26 | C21 | C22 | 120.2° | 119.9° |
| C26 | C21 | O12 | 117.2° | 120.1° |
| C21 | C26 | H26 | 119.7° | 120.0° |
| C25 | C24 | C23 | 119.8° | 120.1° |
| C25 | C24 | H24 | 120.1° | 119.9° |
| C24 | C23 | C22 | 120.3° | 120.1° |
| C23 | C24 | H24 | 120.1° | 120.0° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C22 | C21 | 119.2° | 119.9° |
| C22 | C23 | H23 | 119.9° | 120.0° |
| C23 | C22 | H22 | 120.4° | 120.0° |
| C22 | C21 | O12 | 122.5° | 120.0° |
| C21 | C22 | H22 | 120.4° | 120.0° |
| C21 | O12 | C11 | 116.4° | 117.0° |
| O12 | C11 | C08 | 110.1° | 109.5° |
| O12 | C11 | H111 | 109.3° | 109.4° |
| O12 | C11 | H112 | 109.3° | 109.5° |
| C11 | C08 | C09 | 119.0° | 119.5° |
| C11 | C08 | C07 | 121.0° | 119.5° |
| C08 | C11 | H111 | 109.3° | 109.5° |
| C08 | C11 | H112 | 109.3° | 109.5° |
| C09 | C10 | C05 | 120.0° | 119.1° |
| C09 | C10 | N01 | 118.6° | 121.0° |
| C10 | C09 | C08 | 120.2° | 119.8° |
| C10 | C09 | H09 | 119.9° | 120.1° |
| C05 | C10 | N01 | 121.4° | 119.9° |
| C10 | C05 | C06 | 120.1° | 119.6° |
| C10 | C05 | C04 | 119.0° | 119.1° |
| C10 | N01 | C02 | 121.4° | 121.3° |
| C09 | C08 | C07 | 120.0° | 121.0° |
| C08 | C09 | H09 | 119.9° | 120.1° |
| C08 | C07 | C06 | 119.6° | 120.8° |
| C08 | C07 | H07 | 120.2° | 119.6° |
| C07 | C06 | C05 | 120.1° | 119.7° |
| C06 | C07 | H07 | 120.2° | 119.6° |
| C07 | C06 | H06 | 120.0° | 120.1° |
| C06 | C05 | C04 | 120.9° | 121.3° |
| C05 | C06 | H06 | 119.9° | 120.2° |
| C05 | C04 | C03 | 118.4° | 118.3° |
| C05 | C04 | H04 | 120.8° | 120.8° |
| C04 | C03 | C02 | 120.4° | 119.9° |
| C03 | C04 | H04 | 120.8° | 120.9° |
| C04 | C03 | H03 | 119.8° | 120.0° |
| C03 | C02 | N02 | 121.7° | 119.2° |
| C03 | C02 | N01 | 119.4° | 121.5° |
| C02 | C03 | H03 | 119.8° | 120.1° |
| N02 | C02 | N01 | 118.9° | 119.2° |
| C02 | N02 | H021 | 109.5° | 120.0° |
| C02 | N02 | H022 | 109.4° | 120.0° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H021 | N02 | H022 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | N29 | C28 | H29 | 120.0° | 123.9° |
| C30 | N29 | C28 | C27 | 163.2° | 180.0° |
| N29 | C30 | H301 | H302 | 120.0° | 119.9° |
| N29 | C30 | H301 | H303 | 120.0° | 120.0° |
| N29 | C30 | H302 | H303 | 120.0° | 120.0° |
| C30 | N29 | C28 | H281 | 76.4° | 60.0° |
| C30 | N29 | C28 | H282 | 42.8° | 60.0° |
| N29 | C28 | C27 | H281 | 120.4° | 120.0° |
| N29 | C28 | C27 | H282 | 120.4° | 120.0° |
| N29 | C28 | C27 | C25 | 143.2° | 180.0° |
| C28 | N29 | C30 | H301 | 180.0° | 60.0° |
| C28 | N29 | C30 | H302 | 60.0° | 180.0° |
| C28 | N29 | C30 | H303 | 60.0° | 60.0° |
| N29 | C28 | H281 | H282 | 118.8° | 120.0° |
| N29 | C28 | C27 | H271 | 97.1° | 60.0° |
| N29 | C28 | C27 | H272 | 23.6° | 60.0° |
| C28 | C27 | C25 | H271 | 119.7° | 120.0° |
| C28 | C27 | C25 | H272 | 119.7° | 120.0° |
| C28 | C27 | C25 | C26 | 43.3° | 89.9° |
| C28 | C27 | C25 | C24 | 136.8° | 90.0° |
| C27 | C28 | N29 | H29 | 43.2° | 56.1° |
| C27 | C28 | H281 | H282 | 118.9° | 120.0° |
| C28 | C27 | H271 | H272 | 121.0° | 120.0° |
| C27 | C25 | C26 | C24 | 179.9° | 180.0° |
| C27 | C25 | C26 | C21 | 179.8° | 180.0° |
| C27 | C25 | C24 | C23 | 179.6° | 180.0° |
| C25 | C27 | C28 | H281 | 22.9° | 60.0° |
| C25 | C27 | C28 | H282 | 96.4° | 60.0° |
| C25 | C27 | H271 | H272 | 121.0° | 120.0° |
| C27 | C25 | C26 | H26 | 0.2° | 0.2° |
| C27 | C25 | C24 | H24 | 0.4° | 0.1° |
| C25 | C26 | C21 | H26 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.5° | 0.0° |
| C25 | C26 | C21 | C22 | 0.1° | 0.1° |
| C25 | C26 | C21 | O12 | 179.9° | 180.0° |
| C26 | C25 | C27 | H271 | 162.9° | 30.0° |
| C26 | C25 | C27 | H272 | 76.4° | 150.0° |
| C26 | C25 | C24 | H24 | 179.5° | 180.0° |
| C21 | C26 | C25 | C24 | 0.3° | 0.1° |
| C26 | C21 | C22 | C23 | 0.1° | 0.0° |
| C26 | C21 | C22 | O12 | 179.9° | 179.9° |
| C26 | C21 | O12 | C11 | 3.2° | 179.9° |
| C26 | C21 | C22 | H22 | 179.9° | 180.0° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.4° | 0.1° |
| C24 | C25 | C27 | H271 | 17.1° | 150.0° |
| C24 | C25 | C27 | H272 | 103.5° | 30.0° |
| C24 | C25 | C26 | H26 | 179.7° | 179.8° |
| C25 | C24 | C23 | H23 | 179.6° | 180.0° |
| C24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C24 | C23 | C22 | H22 | 179.9° | 179.9° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | O12 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 179.6° | 179.9° |
| C22 | C21 | O12 | C11 | 177.0° | 0.0° |
| C22 | C21 | C26 | H26 | 180.0° | 179.8° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C21 | O12 | C11 | C08 | 179.5° | 180.0° |
| O12 | C21 | C26 | H26 | 0.1° | 0.2° |
| O12 | C21 | C22 | H22 | 0.0° | 0.1° |
| C21 | O12 | C11 | H111 | 59.4° | 60.0° |
| C21 | O12 | C11 | H112 | 60.5° | 60.0° |
| O12 | C11 | C08 | H111 | 120.1° | 120.0° |
| O12 | C11 | C08 | H112 | 120.1° | 120.0° |
| O12 | C11 | C08 | C09 | 152.7° | 90.0° |
| O12 | C11 | C08 | C07 | 26.7° | 90.0° |
| O12 | C11 | H111 | H112 | 119.7° | 120.0° |
| C11 | C08 | C09 | C10 | 179.7° | 180.0° |
| C11 | C08 | C09 | C07 | 179.3° | 179.9° |
| C11 | C08 | C07 | C06 | 179.7° | 180.0° |
| C08 | C11 | H111 | H112 | 119.7° | 120.0° |
| C11 | C08 | C09 | H09 | 0.3° | 0.0° |
| C11 | C08 | C07 | H07 | 0.3° | 0.0° |
| C09 | C10 | C05 | N01 | 178.7° | 179.7° |
| C10 | C09 | C08 | H09 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 1.0° | 0.1° |
| C09 | C10 | C05 | C06 | 0.9° | 0.0° |
| C09 | C10 | C05 | C04 | 179.1° | 180.0° |
| C09 | C10 | N01 | C02 | 179.8° | 179.7° |
| C05 | C10 | C09 | C08 | 1.3° | 0.1° |
| C10 | C05 | C06 | C07 | 0.3° | 0.0° |
| C10 | C05 | C06 | C04 | 179.9° | 179.9° |
| C10 | C05 | C04 | C03 | 0.7° | 0.0° |
| C05 | C10 | N01 | C02 | 1.1° | 0.6° |
| C05 | C10 | C09 | H09 | 178.7° | 179.9° |
| C10 | C05 | C06 | H06 | 179.7° | 180.0° |
| C10 | C05 | C04 | H04 | 179.3° | 180.0° |
| N01 | C10 | C09 | C08 | 179.9° | 179.7° |
| N01 | C10 | C05 | C06 | 179.7° | 179.7° |
| N01 | C10 | C05 | C04 | 0.4° | 0.3° |
| C10 | N01 | C02 | C03 | 1.9° | 0.6° |
| C10 | N01 | C02 | N02 | 178.9° | 179.7° |
| N01 | C10 | C09 | H09 | 0.1° | 0.3° |
| C09 | C08 | C07 | C06 | 0.4° | 0.1° |
| C09 | C08 | C11 | H111 | 87.3° | 30.0° |
| C09 | C08 | C11 | H112 | 32.6° | 150.0° |
| C09 | C08 | C07 | H07 | 179.6° | 180.0° |
| C08 | C07 | C06 | H07 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C07 | C08 | C11 | H111 | 93.4° | 150.0° |
| C07 | C08 | C11 | H112 | 146.7° | 30.0° |
| C07 | C08 | C09 | H09 | 179.0° | 179.9° |
| C08 | C07 | C06 | H06 | 180.0° | 180.0° |
| C07 | C06 | C05 | H06 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.8° | 180.0° |
| C06 | C05 | C04 | C03 | 179.4° | 179.9° |
| C05 | C06 | C07 | H07 | 180.0° | 180.0° |
| C06 | C05 | C04 | H04 | 0.6° | 0.0° |
| C05 | C04 | C03 | H04 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 1.6° | 0.0° |
| C04 | C05 | C06 | H06 | 0.2° | 0.1° |
| C05 | C04 | C03 | H03 | 178.4° | 180.0° |
| C04 | C03 | C02 | H03 | 180.0° | 180.0° |
| C04 | C03 | C02 | N02 | 178.6° | 180.0° |
| C04 | C03 | C02 | N01 | 2.2° | 0.3° |
| C03 | C02 | N02 | N01 | 179.2° | 179.8° |
| C02 | C03 | C04 | H04 | 178.4° | 180.0° |
| C03 | C02 | N02 | H021 | 179.2° | 0.0° |
| C03 | C02 | N02 | H022 | 59.2° | 179.9° |
| N02 | C02 | C03 | H03 | 1.4° | 0.0° |
| C02 | N02 | H021 | H022 | 120.0° | 180.0° |
| N01 | C02 | C03 | H03 | 177.8° | 179.7° |
| N01 | C02 | N02 | H021 | 0.0° | 179.7° |
| N01 | C02 | N02 | H022 | 120.0° | 0.3° |
| H301 | C30 | H302 | H303 | 120.0° | 120.0° |
| H301 | C30 | N29 | H29 | 60.0° | 176.1° |
| H302 | C30 | N29 | H29 | 60.0° | 56.1° |
| H303 | C30 | N29 | H29 | 180.0° | 63.9° |
| H29 | N29 | C28 | H281 | 163.6° | 176.1° |
| H29 | N29 | C28 | H282 | 77.2° | 63.9° |
| H281 | C28 | C27 | H271 | 142.5° | 180.0° |
| H281 | C28 | C27 | H272 | 96.8° | 60.0° |
| H282 | C28 | C27 | H271 | 23.3° | 60.0° |
| H282 | C28 | C27 | H272 | 144.0° | 180.0° |
| H24 | C24 | C23 | H23 | 0.4° | 0.0° |
| H23 | C23 | C22 | H22 | 0.1° | 0.0° |
| H07 | C07 | C06 | H06 | 0.0° | 0.0° |
| H04 | C04 | C03 | H03 | 1.6° | 0.0° |
