QV1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.58Å | |
| C03 | C02 | sing | 1.55Å | 1.36Å | |
| N04 | C03 | sing | 1.47Å | 1.61Å | |
| C08 | C07 | doub | 1.38Å | 1.45Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.40Å | 1.44Å | |
| C07 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| O13 | C12 | sing | 1.35Å | 1.47Å | |
| C14 | O13 | sing | 1.34Å | 1.30Å | |
| O15 | C14 | doub | 1.22Å | 1.14Å | |
| C06 | C05 | sing | 1.48Å | 1.53Å | |
| O16 | C05 | doub | 1.22Å | 1.15Å | |
| C05 | N04 | sing | 1.35Å | 1.47Å | |
| C17 | N04 | sing | 1.47Å | 1.32Å | |
| C18 | C17 | sing | 1.54Å | 1.56Å | |
| C19 | C18 | sing | 1.51Å | 1.46Å | |
| O20 | C19 | doub | 1.21Å | 1.29Å | |
| O21 | C19 | sing | 1.34Å | 1.30Å | |
| C02 | C18 | sing | 1.55Å | 1.55Å | |
| C10 | C12 | sing | 1.39Å | 1.48Å | Aromatic |
| N11 | C14 | sing | 1.35Å | 1.34Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| O21 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 111.7° | 111.0° |
| C01 | C02 | C18 | 109.8° | 111.0° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.4° | 110.9° |
| C02 | C03 | N04 | 106.5° | 104.8° |
| C03 | C02 | C18 | 103.3° | 101.6° |
| C03 | C02 | H021 | 112.7° | 111.0° |
| C02 | C03 | H032 | 110.2° | 110.3° |
| C02 | C03 | H031 | 110.2° | 110.4° |
| C03 | N04 | C05 | 126.8° | 125.7° |
| C03 | N04 | C17 | 107.9° | 108.8° |
| N04 | C03 | H032 | 110.2° | 110.3° |
| N04 | C03 | H031 | 110.2° | 110.5° |
| C07 | C08 | C09 | 120.1° | 120.4° |
| C08 | C07 | C06 | 120.4° | 120.1° |
| C08 | C07 | H071 | 119.8° | 120.0° |
| C07 | C08 | H081 | 120.0° | 119.8° |
| C08 | C09 | C10 | 120.1° | 120.2° |
| C09 | C08 | H081 | 119.9° | 119.8° |
| C08 | C09 | H091 | 119.9° | 119.9° |
| C09 | C10 | N11 | 134.2° | 133.3° |
| C09 | C10 | C12 | 120.0° | 120.1° |
| C10 | C09 | H091 | 120.0° | 119.9° |
| N11 | C10 | C12 | 105.8° | 106.6° |
| C10 | N11 | C14 | 105.2° | 107.4° |
| C10 | N11 | H111 | 127.4° | 126.2° |
| C07 | C06 | C12 | 119.9° | 119.6° |
| C07 | C06 | C05 | 119.0° | 120.2° |
| C06 | C07 | H071 | 119.8° | 119.9° |
| C06 | C12 | O13 | 134.7° | 133.1° |
| C12 | C06 | C05 | 121.2° | 120.2° |
| C06 | C12 | C10 | 119.6° | 119.6° |
| C12 | O13 | C14 | 105.0° | 109.2° |
| O13 | C12 | C10 | 105.7° | 107.3° |
| O13 | C14 | O15 | 121.4° | 125.3° |
| O13 | C14 | N11 | 118.3° | 109.5° |
| O15 | C14 | N11 | 120.4° | 125.3° |
| C06 | C05 | O16 | 120.4° | 120.0° |
| C06 | C05 | N04 | 119.2° | 120.1° |
| O16 | C05 | N04 | 120.5° | 120.0° |
| C05 | N04 | C17 | 125.3° | 125.6° |
| N04 | C17 | C18 | 102.5° | 107.2° |
| N04 | C17 | H172 | 111.2° | 109.9° |
| N04 | C17 | H171 | 111.2° | 109.9° |
| C17 | C18 | C19 | 111.8° | 110.7° |
| C17 | C18 | C02 | 101.1° | 103.0° |
| C17 | C18 | H181 | 109.9° | 110.7° |
| C18 | C17 | H172 | 111.2° | 109.9° |
| C18 | C17 | H171 | 111.2° | 109.9° |
| C18 | C19 | O20 | 119.8° | 120.0° |
| C18 | C19 | O21 | 120.2° | 120.0° |
| C19 | C18 | C02 | 112.0° | 110.9° |
| C19 | C18 | H181 | 111.4° | 110.6° |
| O20 | C19 | O21 | 119.9° | 120.0° |
| C19 | O21 | H1 | 109.5° | 117.0° |
| C02 | C18 | H181 | 110.1° | 110.7° |
| C18 | C02 | H021 | 109.8° | 111.0° |
| C14 | N11 | H111 | 127.4° | 126.3° |
| H172 | C17 | H171 | 109.5° | 110.0° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C18 | 117.9° | 118.1° |
| C01 | C02 | C03 | H021 | 123.7° | 123.8° |
| C01 | C02 | C03 | N04 | 139.9° | 155.1° |
| C01 | C02 | C18 | C17 | 158.1° | 153.6° |
| C01 | C02 | C18 | C19 | 82.7° | 87.9° |
| C01 | C02 | C18 | H021 | 120.3° | 123.8° |
| C01 | C02 | C18 | H181 | 41.9° | 35.2° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 20.3° | 36.3° |
| C01 | C02 | C03 | H031 | 100.6° | 86.0° |
| C02 | C03 | N04 | H032 | 119.5° | 118.8° |
| C02 | C03 | N04 | H031 | 119.5° | 118.9° |
| C02 | C03 | N04 | C05 | 174.1° | 155.8° |
| C02 | C03 | N04 | C17 | 5.2° | 24.1° |
| C03 | C02 | C18 | C17 | 38.9° | 35.5° |
| C03 | C02 | C18 | C19 | 158.1° | 153.9° |
| C03 | C02 | C18 | H021 | 120.5° | 118.1° |
| C03 | C02 | C18 | H181 | 77.3° | 82.9° |
| C03 | C02 | C01 | H013 | 180.0° | 172.3° |
| C03 | C02 | C01 | H011 | 60.0° | 67.8° |
| C03 | C02 | C01 | H012 | 60.0° | 52.3° |
| C02 | C03 | H032 | H031 | 121.3° | 122.3° |
| C03 | N04 | C05 | C06 | 179.6° | 175.1° |
| C03 | N04 | C05 | O16 | 0.2° | 4.9° |
| C03 | N04 | C05 | C17 | 179.1° | 179.9° |
| C03 | N04 | C17 | C18 | 29.4° | 1.0° |
| N04 | C03 | C02 | C18 | 22.0° | 36.9° |
| C03 | N04 | C17 | H172 | 148.3° | 120.4° |
| C03 | N04 | C17 | H171 | 89.5° | 118.4° |
| N04 | C03 | C02 | H021 | 96.4° | 81.1° |
| N04 | C03 | H032 | H031 | 121.4° | 122.4° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C12 | 0.3° | 0.1° |
| C08 | C07 | C06 | C05 | 179.7° | 180.0° |
| C07 | C08 | C09 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | N11 | 179.9° | 179.7° |
| C09 | C08 | C07 | C06 | 0.1° | 0.1° |
| C08 | C09 | C10 | C12 | 0.0° | 0.1° |
| C09 | C08 | C07 | H071 | 179.9° | 180.0° |
| C09 | C10 | N11 | C12 | 179.9° | 179.8° |
| C09 | C10 | C12 | C06 | 0.2° | 0.1° |
| C09 | C10 | C12 | O13 | 180.0° | 180.0° |
| C09 | C10 | N11 | C14 | 179.7° | 180.0° |
| C10 | C09 | C08 | H081 | 180.0° | 180.0° |
| C09 | C10 | N11 | H111 | 0.3° | 0.0° |
| N11 | C10 | C12 | C06 | 179.8° | 179.7° |
| N11 | C10 | C12 | O13 | 0.0° | 0.2° |
| C10 | N11 | C14 | O13 | 0.5° | 0.2° |
| C10 | N11 | C14 | O15 | 179.4° | 179.9° |
| C10 | N11 | C14 | H111 | 180.0° | 180.0° |
| N11 | C10 | C09 | H091 | 0.0° | 0.2° |
| C07 | C06 | C12 | C05 | 179.3° | 179.9° |
| C07 | C06 | C12 | O13 | 179.9° | 179.9° |
| C07 | C06 | C05 | O16 | 55.9° | 133.5° |
| C07 | C06 | C05 | N04 | 123.9° | 46.4° |
| C07 | C06 | C12 | C10 | 0.4° | 0.1° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C06 | C12 | O13 | C10 | 179.8° | 179.8° |
| C06 | C12 | O13 | C14 | 179.9° | 179.8° |
| C12 | C06 | C05 | O16 | 124.8° | 46.6° |
| C12 | C06 | C05 | N04 | 55.4° | 133.4° |
| C12 | C06 | C07 | H071 | 179.7° | 180.0° |
| C12 | O13 | C14 | O15 | 179.4° | 180.0° |
| O13 | C12 | C06 | C05 | 0.6° | 0.2° |
| C12 | O13 | C14 | N11 | 0.5° | 0.1° |
| O13 | C14 | O15 | N11 | 178.9° | 179.9° |
| C14 | O13 | C12 | C10 | 0.3° | 0.1° |
| O13 | C14 | N11 | H111 | 179.5° | 179.8° |
| O15 | C14 | N11 | H111 | 0.6° | 0.1° |
| C06 | C05 | O16 | N04 | 179.8° | 180.0° |
| C06 | C05 | N04 | C17 | 0.5° | 4.8° |
| C05 | C06 | C12 | C10 | 179.7° | 180.0° |
| C05 | C06 | C07 | H071 | 0.3° | 0.1° |
| O16 | C05 | N04 | C17 | 179.3° | 175.2° |
| C05 | N04 | C17 | C18 | 149.9° | 178.9° |
| C05 | N04 | C17 | H172 | 31.0° | 59.5° |
| C05 | N04 | C17 | H171 | 91.2° | 61.7° |
| C05 | N04 | C03 | H032 | 54.6° | 85.4° |
| C05 | N04 | C03 | H031 | 66.4° | 36.9° |
| N04 | C17 | C18 | H172 | 118.9° | 119.4° |
| N04 | C17 | C18 | H171 | 118.9° | 119.4° |
| N04 | C17 | C18 | C19 | 161.7° | 140.8° |
| N04 | C17 | C18 | C02 | 42.3° | 22.2° |
| N04 | C17 | C18 | H181 | 74.0° | 96.2° |
| N04 | C17 | H172 | H171 | 123.2° | 121.2° |
| C17 | N04 | C03 | H032 | 124.7° | 94.7° |
| C17 | N04 | C03 | H031 | 114.4° | 143.0° |
| C17 | C18 | C19 | C02 | 112.7° | 113.7° |
| C17 | C18 | C19 | H181 | 123.5° | 123.1° |
| C17 | C18 | C19 | O20 | 106.3° | 118.5° |
| C17 | C18 | C19 | O21 | 73.7° | 61.4° |
| C17 | C18 | C02 | H181 | 116.2° | 118.4° |
| C18 | C17 | H172 | H171 | 123.3° | 121.1° |
| C17 | C18 | C02 | H021 | 81.6° | 82.6° |
| C18 | C19 | O20 | O21 | 180.0° | 179.9° |
| C19 | C18 | C02 | H181 | 124.6° | 123.2° |
| C19 | C18 | C17 | H172 | 79.5° | 21.4° |
| C19 | C18 | C17 | H171 | 42.8° | 99.8° |
| C19 | C18 | C02 | H021 | 37.6° | 35.9° |
| C18 | C19 | O21 | H1 | 180.0° | 180.0° |
| O20 | C19 | C18 | C02 | 141.0° | 4.8° |
| O20 | C19 | C18 | H181 | 17.2° | 118.4° |
| O20 | C19 | O21 | H1 | 0.0° | 0.1° |
| O21 | C19 | C18 | C02 | 39.0° | 175.0° |
| O21 | C19 | C18 | H181 | 162.8° | 61.7° |
| C02 | C18 | C17 | H172 | 161.2° | 97.2° |
| C02 | C18 | C17 | H171 | 76.5° | 141.6° |
| C18 | C02 | C01 | H013 | 66.1° | 60.0° |
| C18 | C02 | C01 | H011 | 173.9° | 180.0° |
| C18 | C02 | C01 | H012 | 53.9° | 60.0° |
| C18 | C02 | C03 | H032 | 97.5° | 81.8° |
| C18 | C02 | C03 | H031 | 141.6° | 155.9° |
| C12 | C10 | N11 | C14 | 0.2° | 0.2° |
| C12 | C10 | C09 | H091 | 179.9° | 180.0° |
| C12 | C10 | N11 | H111 | 179.8° | 179.8° |
| H181 | C18 | C17 | H172 | 44.9° | 144.4° |
| H181 | C18 | C17 | H171 | 167.1° | 23.3° |
| H181 | C18 | C02 | H021 | 162.2° | 159.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 54.5° | 63.9° |
| H011 | C01 | C02 | H021 | 65.5° | 56.1° |
| H012 | C01 | C02 | H021 | 174.5° | 176.1° |
| H021 | C02 | C03 | H032 | 144.0° | 160.1° |
| H021 | C02 | C03 | H031 | 23.1° | 37.8° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H081 | C08 | C09 | H091 | 0.0° | 0.1° |
