QM6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.27Å | |
| O03 | C02 | sing | 1.35Å | 1.27Å | |
| C04 | C02 | sing | 1.47Å | 1.54Å | |
| O05 | C04 | sing | 1.35Å | 1.31Å | Aromatic |
| C06 | O05 | sing | 1.35Å | 1.33Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.37Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.45Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.55Å | |
| N14 | C13 | sing | 1.47Å | 1.46Å | |
| C15 | N14 | sing | 1.35Å | 1.46Å | |
| O16 | C15 | doub | 1.22Å | 1.20Å | |
| C17 | C15 | sing | 1.48Å | 1.53Å | |
| C18 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | N21 | sing | 1.35Å | 1.45Å | |
| O23 | C22 | doub | 1.22Å | 1.19Å | |
| N24 | C22 | sing | 1.35Å | 1.45Å | |
| C25 | N24 | sing | 1.46Å | 1.46Å | |
| C26 | C25 | sing | 1.53Å | 1.51Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| N21 | C20 | sing | 1.39Å | 1.45Å | |
| C28 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C06 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C29 | sing | 1.40Å | 1.38Å | Aromatic |
| C25 | C27 | sing | 1.53Å | 1.52Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 121.3° | 120.0° |
| O01 | C02 | C04 | 119.3° | 120.0° |
| O03 | C02 | C04 | 119.3° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C02 | C04 | O05 | 123.4° | 125.1° |
| C02 | C04 | C12 | 127.9° | 125.1° |
| C04 | O05 | C06 | 111.4° | 110.9° |
| O05 | C04 | C12 | 108.7° | 109.8° |
| O05 | C06 | C07 | 130.9° | 133.3° |
| O05 | C06 | C11 | 109.7° | 107.6° |
| C06 | C07 | C08 | 120.7° | 119.9° |
| C07 | C06 | C11 | 119.4° | 119.1° |
| C06 | C07 | H071 | 119.7° | 120.0° |
| C07 | C08 | C09 | 119.8° | 120.7° |
| C08 | C07 | H071 | 119.6° | 120.1° |
| C07 | C08 | H081 | 120.1° | 119.6° |
| C08 | C09 | C10 | 120.0° | 120.5° |
| C09 | C08 | H081 | 120.1° | 119.7° |
| C08 | C09 | H091 | 120.0° | 119.7° |
| C09 | C10 | C11 | 119.5° | 119.7° |
| C09 | C10 | H101 | 120.2° | 120.2° |
| C10 | C09 | H091 | 120.0° | 119.8° |
| C10 | C11 | C12 | 134.8° | 134.2° |
| C10 | C11 | C06 | 120.6° | 120.1° |
| C11 | C10 | H101 | 120.2° | 120.2° |
| C11 | C12 | C13 | 123.1° | 126.9° |
| C11 | C12 | C04 | 105.6° | 106.1° |
| C12 | C11 | C06 | 104.6° | 105.7° |
| C12 | C13 | N14 | 117.1° | 109.5° |
| C13 | C12 | C04 | 131.3° | 127.0° |
| C12 | C13 | H132 | 107.5° | 109.5° |
| C12 | C13 | H131 | 107.5° | 109.5° |
| C13 | N14 | C15 | 117.9° | 120.0° |
| N14 | C13 | H132 | 107.5° | 109.5° |
| N14 | C13 | H131 | 107.5° | 109.5° |
| C13 | N14 | H141 | 121.0° | 120.0° |
| N14 | C15 | O16 | 122.3° | 119.9° |
| N14 | C15 | C17 | 117.1° | 120.0° |
| C15 | N14 | H141 | 121.1° | 120.0° |
| O16 | C15 | C17 | 120.4° | 120.0° |
| C15 | C17 | C18 | 123.3° | 120.1° |
| C15 | C17 | C29 | 116.4° | 120.1° |
| C17 | C18 | C19 | 119.0° | 120.0° |
| C18 | C17 | C29 | 120.2° | 119.8° |
| C17 | C18 | H181 | 120.5° | 120.1° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C19 | C18 | H181 | 120.5° | 120.0° |
| C18 | C19 | H191 | 119.9° | 120.0° |
| C19 | C20 | N21 | 123.6° | 119.9° |
| C19 | C20 | C28 | 120.6° | 120.1° |
| C20 | C19 | H191 | 119.9° | 119.9° |
| N21 | C22 | O23 | 123.4° | 120.0° |
| N21 | C22 | N24 | 113.9° | 120.0° |
| C22 | N21 | C20 | 124.9° | 120.0° |
| C22 | N21 | H211 | 117.6° | 119.9° |
| O23 | C22 | N24 | 122.7° | 120.0° |
| C22 | N24 | C25 | 122.1° | 120.0° |
| C22 | N24 | H241 | 118.9° | 120.0° |
| N24 | C25 | C26 | 119.6° | 117.5° |
| N24 | C25 | C27 | 111.8° | 117.5° |
| N24 | C25 | H251 | 118.0° | 115.6° |
| C25 | N24 | H241 | 119.0° | 120.0° |
| C25 | C26 | C27 | 60.0° | 60.0° |
| C26 | C25 | C27 | 60.6° | 60.0° |
| C26 | C25 | H251 | 116.9° | 117.5° |
| C25 | C26 | H261 | 120.0° | 117.5° |
| C25 | C26 | H262 | 120.0° | 117.5° |
| C26 | C27 | C25 | 59.4° | 60.0° |
| C27 | C26 | H261 | 120.0° | 117.5° |
| C27 | C26 | H262 | 120.0° | 117.5° |
| C26 | C27 | H271 | 120.1° | 117.5° |
| C26 | C27 | H272 | 120.1° | 117.4° |
| N21 | C20 | C28 | 115.7° | 119.9° |
| C20 | N21 | H211 | 117.6° | 120.0° |
| C20 | C28 | C29 | 119.3° | 120.1° |
| C20 | C28 | H281 | 120.4° | 120.0° |
| C28 | C29 | C17 | 120.6° | 120.0° |
| C29 | C28 | H281 | 120.4° | 120.0° |
| C28 | C29 | H291 | 119.7° | 120.0° |
| C17 | C29 | H291 | 119.7° | 120.0° |
| C27 | C25 | H251 | 116.7° | 117.5° |
| C25 | C27 | H271 | 120.1° | 117.5° |
| C25 | C27 | H272 | 120.1° | 117.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 115.6° |
| H271 | C27 | H272 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 176.5° | 180.0° |
| O01 | C02 | C04 | O05 | 150.2° | 180.0° |
| O01 | C02 | C04 | C12 | 28.1° | 0.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| O03 | C02 | C04 | O05 | 26.4° | 0.1° |
| O03 | C02 | C04 | C12 | 155.2° | 180.0° |
| C02 | C04 | O05 | C12 | 178.6° | 179.9° |
| C02 | C04 | O05 | C06 | 179.0° | 179.8° |
| C02 | C04 | C12 | C11 | 179.0° | 179.8° |
| C02 | C04 | C12 | C13 | 1.2° | 0.1° |
| C04 | C02 | O03 | H1 | 176.5° | 180.0° |
| C04 | O05 | C06 | C07 | 179.8° | 179.9° |
| O05 | C04 | C12 | C11 | 0.4° | 0.3° |
| O05 | C04 | C12 | C13 | 179.7° | 180.0° |
| C04 | O05 | C06 | C11 | 0.2° | 0.0° |
| O05 | C06 | C07 | C11 | 179.9° | 179.9° |
| O05 | C06 | C07 | C08 | 179.8° | 179.9° |
| O05 | C06 | C11 | C10 | 179.7° | 179.8° |
| O05 | C06 | C11 | C12 | 0.0° | 0.1° |
| C06 | O05 | C04 | C12 | 0.4° | 0.2° |
| O05 | C06 | C07 | H071 | 0.2° | 0.1° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.0° | 0.4° |
| C07 | C06 | C11 | C10 | 0.2° | 0.3° |
| C07 | C06 | C11 | C12 | 179.9° | 179.8° |
| C06 | C07 | C08 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 179.5° |
| C07 | C08 | C09 | C10 | 0.1° | 0.6° |
| C08 | C07 | C06 | C11 | 0.1° | 0.0° |
| C07 | C08 | C09 | H091 | 179.9° | 179.8° |
| C08 | C09 | C10 | H091 | 180.0° | 179.5° |
| C08 | C09 | C10 | C11 | 0.2° | 0.4° |
| C08 | C09 | C10 | H101 | 179.8° | 179.5° |
| C09 | C08 | C07 | H071 | 180.0° | 179.5° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 179.8° | 180.0° |
| C09 | C10 | C11 | C06 | 0.3° | 0.0° |
| C10 | C09 | C08 | H081 | 179.9° | 179.8° |
| C10 | C11 | C12 | C06 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | C04 | 179.9° | 179.7° |
| C11 | C10 | C09 | H091 | 179.8° | 179.9° |
| C11 | C12 | C13 | C04 | 179.8° | 179.6° |
| C11 | C12 | C13 | N14 | 161.0° | 90.0° |
| C11 | C12 | C13 | H132 | 77.9° | 150.0° |
| C11 | C12 | C13 | H131 | 39.9° | 30.0° |
| C12 | C11 | C10 | H101 | 0.2° | 0.1° |
| C12 | C13 | N14 | H132 | 121.1° | 120.0° |
| C12 | C13 | N14 | H131 | 121.1° | 120.0° |
| C12 | C13 | N14 | C15 | 126.2° | 180.0° |
| C13 | C12 | C11 | C06 | 179.9° | 180.0° |
| C12 | C13 | H132 | H131 | 116.5° | 120.0° |
| C12 | C13 | N14 | H141 | 53.8° | 0.0° |
| C13 | N14 | C15 | H141 | 180.0° | 180.0° |
| C13 | N14 | C15 | O16 | 2.0° | 0.0° |
| C13 | N14 | C15 | C17 | 176.5° | 180.0° |
| N14 | C13 | C12 | C04 | 18.8° | 90.3° |
| N14 | C13 | H132 | H131 | 116.6° | 120.0° |
| N14 | C15 | O16 | C17 | 174.4° | 179.9° |
| N14 | C15 | C17 | C18 | 157.9° | 180.0° |
| N14 | C15 | C17 | C29 | 26.2° | 0.1° |
| C15 | N14 | C13 | H132 | 112.7° | 60.0° |
| C15 | N14 | C13 | H131 | 5.1° | 60.0° |
| O16 | C15 | C17 | C18 | 27.4° | 0.0° |
| O16 | C15 | C17 | C29 | 148.5° | 180.0° |
| O16 | C15 | N14 | H141 | 178.0° | 180.0° |
| C15 | C17 | C18 | C29 | 175.8° | 180.0° |
| C15 | C17 | C18 | C19 | 176.8° | 179.6° |
| C15 | C17 | C29 | C28 | 177.9° | 180.0° |
| C15 | C17 | C18 | H181 | 3.3° | 0.0° |
| C15 | C17 | C29 | H291 | 2.1° | 0.0° |
| C17 | C15 | N14 | H141 | 3.5° | 0.1° |
| C17 | C18 | C19 | H181 | 180.0° | 179.6° |
| C17 | C18 | C19 | C20 | 1.1° | 0.1° |
| C18 | C17 | C29 | C28 | 1.9° | 0.0° |
| C17 | C18 | C19 | H191 | 178.9° | 180.0° |
| C18 | C17 | C29 | H291 | 178.1° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 179.9° | 180.0° |
| C18 | C19 | C20 | C28 | 2.3° | 0.5° |
| C19 | C18 | C17 | C29 | 1.0° | 0.3° |
| C19 | C20 | N21 | C22 | 9.9° | 146.6° |
| C19 | C20 | N21 | C28 | 177.8° | 179.4° |
| C19 | C20 | C28 | C29 | 1.4° | 0.9° |
| C20 | C19 | C18 | H181 | 178.9° | 179.7° |
| C19 | C20 | C28 | H281 | 178.6° | 180.0° |
| C19 | C20 | N21 | H211 | 170.1° | 33.4° |
| N21 | C22 | O23 | N24 | 179.6° | 180.0° |
| N21 | C22 | N24 | C25 | 177.9° | 180.0° |
| C22 | N21 | C20 | H211 | 180.0° | 180.0° |
| C22 | N21 | C20 | C28 | 172.3° | 33.9° |
| N21 | C22 | N24 | H241 | 2.2° | 0.0° |
| O23 | C22 | N24 | C25 | 2.5° | 0.0° |
| O23 | C22 | N21 | C20 | 0.2° | 5.4° |
| O23 | C22 | N21 | H211 | 179.8° | 174.7° |
| O23 | C22 | N24 | H241 | 177.5° | 179.9° |
| C22 | N24 | C25 | H241 | 180.0° | 179.9° |
| C22 | N24 | C25 | C26 | 86.3° | 136.4° |
| N24 | C22 | N21 | C20 | 179.8° | 174.7° |
| C22 | N24 | C25 | C27 | 153.8° | 155.0° |
| C22 | N24 | C25 | H251 | 66.8° | 9.3° |
| N24 | C22 | N21 | H211 | 0.2° | 5.3° |
| N24 | C25 | C26 | C27 | 99.7° | 107.5° |
| N24 | C25 | C26 | H251 | 153.3° | 145.0° |
| N24 | C25 | C27 | H251 | 140.0° | 145.0° |
| N24 | C25 | C26 | H261 | 150.8° | 145.0° |
| N24 | C25 | C26 | H262 | 9.8° | 0.0° |
| N24 | C25 | C27 | H271 | 138.0° | 0.1° |
| N24 | C25 | C27 | H272 | 3.4° | 145.0° |
| C25 | C26 | C27 | H261 | 109.5° | 107.5° |
| C25 | C26 | C27 | H262 | 109.5° | 107.5° |
| C26 | C25 | C27 | H251 | 107.3° | 107.5° |
| C25 | C26 | H261 | H262 | 144.7° | 145.7° |
| C25 | C26 | C27 | H271 | 109.3° | 107.5° |
| C25 | C26 | C27 | H272 | 109.3° | 107.5° |
| C26 | C25 | N24 | H241 | 93.7° | 43.6° |
| C27 | C26 | H261 | H262 | 144.8° | 145.7° |
| C26 | C27 | H271 | H272 | 145.1° | 145.6° |
| N21 | C20 | C28 | C29 | 179.3° | 179.7° |
| N21 | C20 | C19 | H191 | 0.0° | 0.0° |
| N21 | C20 | C28 | H281 | 0.7° | 0.6° |
| C20 | C28 | C29 | H281 | 180.0° | 179.1° |
| C20 | C28 | C29 | C17 | 0.7° | 0.6° |
| C28 | C20 | C19 | H191 | 177.7° | 179.4° |
| C20 | C28 | C29 | H291 | 179.3° | 179.4° |
| C28 | C20 | N21 | H211 | 7.8° | 146.0° |
| C28 | C29 | C17 | H291 | 180.0° | 180.0° |
| C04 | C12 | C11 | C06 | 0.3° | 0.3° |
| C04 | C12 | C13 | H132 | 102.3° | 29.6° |
| C04 | C12 | C13 | H131 | 139.9° | 149.7° |
| C06 | C11 | C10 | H101 | 179.7° | 180.0° |
| C11 | C06 | C07 | H071 | 179.9° | 180.0° |
| C29 | C17 | C18 | H181 | 179.0° | 179.9° |
| C17 | C29 | C28 | H281 | 179.3° | 179.7° |
| C25 | C27 | H271 | H272 | 145.0° | 145.7° |
| C27 | C25 | N24 | H241 | 26.2° | 25.1° |
| H181 | C18 | C19 | H191 | 1.1° | 0.4° |
| H132 | C13 | N14 | H141 | 67.3° | 120.0° |
| H131 | C13 | N14 | H141 | 174.9° | 120.0° |
| H101 | C10 | C09 | H091 | 0.2° | 0.0° |
| H071 | C07 | C08 | H081 | 0.0° | 0.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.3° |
| H251 | C25 | C26 | H261 | 2.5° | 0.0° |
| H251 | C25 | C26 | H262 | 143.5° | 145.1° |
| H251 | C25 | C27 | H271 | 2.0° | 145.1° |
| H251 | C25 | C27 | H272 | 143.4° | 0.0° |
| H251 | C25 | N24 | H241 | 113.3° | 170.7° |
| H261 | C26 | C27 | H271 | 0.2° | 145.0° |
| H261 | C26 | C27 | H272 | 141.2° | 0.0° |
| H262 | C26 | C27 | H271 | 141.3° | 0.0° |
| H262 | C26 | C27 | H272 | 0.2° | 145.0° |
| H281 | C28 | C29 | H291 | 0.7° | 0.3° |
