QD0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| C02 | N03 | doub | 1.30Å | 1.37Å | Aromatic |
| C02 | C19 | sing | 1.41Å | 1.43Å | Aromatic |
| N03 | O04 | sing | 1.21Å | 1.37Å | Aromatic |
| O04 | C05 | sing | 1.34Å | 1.31Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.49Å | |
| C05 | C19 | doub | 1.35Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C07 | N08 | sing | 1.35Å | 1.47Å | |
| C07 | O18 | doub | 1.21Å | 1.23Å | |
| N08 | C09 | sing | 1.47Å | 1.45Å | |
| N08 | C17 | sing | 1.47Å | 1.46Å | |
| C09 | C10 | sing | 1.51Å | 1.50Å | |
| C09 | C14 | sing | 1.54Å | 1.48Å | |
| C10 | N11 | sing | 1.35Å | 1.44Å | |
| C10 | O13 | doub | 1.21Å | 1.23Å | |
| N11 | C12 | sing | 1.46Å | 1.44Å | |
| C14 | C15 | sing | 1.55Å | 1.48Å | |
| C15 | C17 | sing | 1.55Å | 1.51Å | |
| C15 | O16 | sing | 1.43Å | 1.40Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 126.1° | 126.8° |
| C01 | C02 | C19 | 127.3° | 126.8° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| N03 | C02 | C19 | 106.6° | 106.4° |
| C02 | N03 | O04 | 106.8° | 111.7° |
| C02 | C19 | C05 | 107.2° | 104.0° |
| C02 | C19 | H19 | 126.4° | 128.0° |
| N03 | O04 | C05 | 112.6° | 111.5° |
| O04 | C05 | C06 | 126.6° | 126.8° |
| O04 | C05 | C19 | 106.5° | 106.4° |
| C06 | C05 | C19 | 126.2° | 126.8° |
| C05 | C06 | C07 | 106.1° | 109.4° |
| C05 | C06 | H061 | 110.3° | 109.5° |
| C05 | C06 | H062 | 110.3° | 109.5° |
| C05 | C19 | H19 | 126.4° | 128.0° |
| C06 | C07 | N08 | 122.7° | 120.0° |
| C06 | C07 | O18 | 118.3° | 120.0° |
| C07 | C06 | H061 | 110.3° | 109.4° |
| C07 | C06 | H062 | 110.3° | 109.5° |
| N08 | C07 | O18 | 119.0° | 120.0° |
| C07 | N08 | C09 | 125.8° | 125.6° |
| C07 | N08 | C17 | 126.9° | 125.7° |
| C09 | N08 | C17 | 107.3° | 108.7° |
| N08 | C09 | C10 | 114.5° | 109.9° |
| N08 | C09 | C14 | 110.0° | 107.3° |
| N08 | C09 | H09 | 106.9° | 109.8° |
| N08 | C17 | C15 | 104.2° | 104.7° |
| N08 | C17 | H171 | 110.8° | 110.4° |
| N08 | C17 | H172 | 110.8° | 110.4° |
| C10 | C09 | C14 | 112.0° | 109.9° |
| C09 | C10 | N11 | 118.1° | 120.0° |
| C09 | C10 | O13 | 121.5° | 120.0° |
| C10 | C09 | H09 | 106.3° | 109.9° |
| C09 | C14 | C15 | 101.8° | 102.9° |
| C14 | C09 | H09 | 106.5° | 110.0° |
| C09 | C14 | H141 | 111.4° | 110.7° |
| C09 | C14 | H142 | 111.4° | 110.7° |
| N11 | C10 | O13 | 120.4° | 120.0° |
| C10 | N11 | C12 | 122.0° | 120.0° |
| C10 | N11 | H11 | 119.0° | 120.0° |
| C12 | N11 | H11 | 119.0° | 120.0° |
| N11 | C12 | H121 | 109.5° | 109.5° |
| N11 | C12 | H122 | 109.5° | 109.4° |
| N11 | C12 | H123 | 109.5° | 109.5° |
| C14 | C15 | C17 | 106.9° | 101.5° |
| C14 | C15 | O16 | 110.9° | 110.9° |
| C15 | C14 | H141 | 111.3° | 110.7° |
| C15 | C14 | H142 | 111.4° | 110.8° |
| C14 | C15 | H15 | 108.8° | 111.0° |
| C17 | C15 | O16 | 111.9° | 110.9° |
| C15 | C17 | H171 | 110.8° | 110.5° |
| C15 | C17 | H172 | 110.8° | 110.4° |
| C17 | C15 | H15 | 108.4° | 111.2° |
| O16 | C15 | H15 | 109.9° | 110.9° |
| C15 | O16 | H16 | 109.5° | 113.9° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 110.4° |
| H141 | C14 | H142 | 109.5° | 110.8° |
| H121 | C12 | H122 | 109.4° | 109.4° |
| H121 | C12 | H123 | 109.4° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C19 | 179.8° | 179.7° |
| C01 | C02 | N03 | O04 | 179.5° | 179.9° |
| C01 | C02 | C19 | C05 | 177.3° | 179.9° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C19 | H19 | 2.7° | 0.0° |
| C02 | N03 | O04 | C05 | 2.2° | 0.0° |
| N03 | C02 | C19 | C05 | 2.4° | 0.4° |
| N03 | C02 | C01 | H011 | 0.0° | 90.0° |
| N03 | C02 | C01 | H012 | 120.0° | 150.0° |
| N03 | C02 | C01 | H013 | 120.0° | 29.9° |
| N03 | C02 | C19 | H19 | 177.6° | 179.7° |
| C19 | C02 | N03 | O04 | 0.3° | 0.2° |
| C02 | C19 | C05 | O04 | 3.7° | 0.4° |
| C02 | C19 | C05 | C06 | 175.0° | 179.9° |
| C02 | C19 | C05 | H19 | 180.0° | 179.9° |
| C19 | C02 | C01 | H011 | 179.7° | 90.3° |
| C19 | C02 | C01 | H012 | 60.3° | 29.7° |
| C19 | C02 | C01 | H013 | 59.7° | 149.7° |
| N03 | O04 | C05 | C06 | 174.9° | 180.0° |
| N03 | O04 | C05 | C19 | 3.8° | 0.3° |
| O04 | C05 | C06 | C19 | 169.5° | 179.6° |
| O04 | C05 | C06 | C07 | 87.6° | 90.1° |
| O04 | C05 | C19 | H19 | 176.3° | 179.7° |
| O04 | C05 | C06 | H061 | 31.9° | 29.9° |
| O04 | C05 | C06 | H062 | 153.0° | 149.9° |
| C05 | C06 | C07 | H061 | 119.4° | 120.0° |
| C05 | C06 | C07 | H062 | 119.5° | 120.0° |
| C05 | C06 | C07 | N08 | 105.0° | 180.0° |
| C05 | C06 | C07 | O18 | 73.4° | 0.1° |
| C06 | C05 | C19 | H19 | 5.0° | 0.0° |
| C05 | C06 | H061 | H062 | 121.6° | 120.0° |
| C19 | C05 | C06 | C07 | 81.9° | 90.3° |
| C19 | C05 | C06 | H061 | 158.6° | 149.8° |
| C19 | C05 | C06 | H062 | 37.5° | 29.7° |
| C06 | C07 | N08 | O18 | 178.4° | 179.9° |
| C06 | C07 | N08 | C09 | 178.8° | 180.0° |
| C06 | C07 | N08 | C17 | 0.4° | 0.3° |
| C07 | C06 | H061 | H062 | 121.6° | 120.0° |
| C07 | N08 | C09 | C17 | 178.6° | 179.8° |
| C07 | N08 | C09 | C10 | 50.2° | 59.5° |
| C07 | N08 | C09 | C14 | 177.5° | 179.0° |
| C07 | N08 | C17 | C15 | 163.2° | 155.8° |
| N08 | C07 | C06 | H061 | 14.5° | 60.0° |
| N08 | C07 | C06 | H062 | 135.5° | 60.0° |
| C07 | N08 | C09 | H09 | 67.3° | 61.5° |
| C07 | N08 | C17 | H171 | 44.0° | 85.3° |
| C07 | N08 | C17 | H172 | 77.6° | 37.0° |
| O18 | C07 | N08 | C09 | 0.4° | 0.1° |
| O18 | C07 | N08 | C17 | 177.9° | 179.6° |
| O18 | C07 | C06 | H061 | 167.2° | 119.9° |
| O18 | C07 | C06 | H062 | 46.1° | 120.0° |
| N08 | C09 | C10 | C14 | 126.1° | 117.9° |
| N08 | C09 | C10 | H09 | 117.8° | 121.0° |
| N08 | C09 | C14 | H09 | 115.5° | 119.4° |
| N08 | C09 | C10 | N11 | 142.5° | 161.5° |
| N08 | C09 | C10 | O13 | 36.0° | 18.6° |
| N08 | C09 | C14 | C15 | 21.7° | 22.2° |
| C09 | N08 | C17 | C15 | 15.4° | 24.4° |
| C09 | N08 | C17 | H171 | 134.6° | 94.4° |
| C09 | N08 | C17 | H172 | 103.8° | 143.2° |
| N08 | C09 | C14 | H141 | 97.0° | 140.6° |
| N08 | C09 | C14 | H142 | 140.5° | 96.2° |
| C17 | N08 | C09 | C10 | 131.1° | 120.7° |
| C17 | N08 | C09 | C14 | 3.9° | 1.3° |
| N08 | C17 | C15 | C14 | 29.6° | 37.3° |
| N08 | C17 | C15 | H171 | 119.2° | 118.8° |
| N08 | C17 | C15 | H172 | 119.2° | 118.8° |
| N08 | C17 | C15 | O16 | 92.0° | 155.2° |
| C17 | N08 | C09 | H09 | 111.3° | 118.3° |
| N08 | C17 | H171 | H172 | 122.5° | 122.3° |
| N08 | C17 | C15 | H15 | 146.7° | 80.8° |
| C10 | C09 | C14 | H09 | 115.9° | 121.1° |
| C09 | C10 | N11 | O13 | 178.5° | 180.0° |
| C09 | C10 | N11 | C12 | 179.2° | 179.9° |
| C10 | C09 | C14 | C15 | 150.4° | 97.2° |
| C10 | C09 | C14 | H141 | 31.6° | 21.1° |
| C10 | C09 | C14 | H142 | 90.9° | 144.4° |
| C09 | C10 | N11 | H11 | 0.8° | 0.1° |
| C14 | C09 | C10 | N11 | 91.4° | 80.7° |
| C14 | C09 | C10 | O13 | 90.2° | 99.3° |
| C09 | C14 | C15 | H141 | 118.8° | 118.3° |
| C09 | C14 | C15 | H142 | 118.8° | 118.4° |
| C09 | C14 | C15 | C17 | 31.1° | 35.7° |
| C09 | C14 | C15 | O16 | 91.1° | 153.6° |
| C09 | C14 | H141 | H142 | 123.6° | 123.2° |
| C09 | C14 | C15 | H15 | 147.9° | 82.6° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| N11 | C10 | C09 | H09 | 24.7° | 40.5° |
| C10 | N11 | C12 | H121 | 180.0° | 60.0° |
| C10 | N11 | C12 | H122 | 60.0° | 60.0° |
| C10 | N11 | C12 | H123 | 60.0° | 180.0° |
| O13 | C10 | N11 | C12 | 0.8° | 0.0° |
| O13 | C10 | C09 | H09 | 153.8° | 139.6° |
| O13 | C10 | N11 | H11 | 179.3° | 180.0° |
| N11 | C12 | H121 | H122 | 120.0° | 120.0° |
| N11 | C12 | H121 | H123 | 120.0° | 120.1° |
| N11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C14 | C15 | C17 | O16 | 121.6° | 117.9° |
| C14 | C15 | C17 | H15 | 117.1° | 118.1° |
| C14 | C15 | O16 | H15 | 120.3° | 123.9° |
| C15 | C14 | C09 | H09 | 93.7° | 141.7° |
| C14 | C15 | C17 | H171 | 148.8° | 81.5° |
| C14 | C15 | C17 | H172 | 89.5° | 156.1° |
| C15 | C14 | H141 | H142 | 123.6° | 123.3° |
| C14 | C15 | O16 | H16 | 180.0° | 180.0° |
| C17 | C15 | O16 | H15 | 120.4° | 124.1° |
| C15 | C17 | H171 | H172 | 122.4° | 122.4° |
| C17 | C15 | C14 | H141 | 87.7° | 154.0° |
| C17 | C15 | C14 | H142 | 149.8° | 82.7° |
| C17 | C15 | O16 | H16 | 60.8° | 68.0° |
| O16 | C15 | C17 | H171 | 27.2° | 36.4° |
| O16 | C15 | C17 | H172 | 148.9° | 86.0° |
| O16 | C15 | C14 | H141 | 150.1° | 88.1° |
| O16 | C15 | C14 | H142 | 27.6° | 35.2° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H09 | C09 | C14 | H141 | 147.5° | 100.0° |
| H09 | C09 | C14 | H142 | 25.0° | 23.3° |
| H171 | C17 | C15 | H15 | 94.1° | 160.4° |
| H172 | C17 | C15 | H15 | 27.5° | 38.0° |
| H141 | C14 | C15 | H15 | 29.1° | 35.8° |
| H142 | C14 | C15 | H15 | 93.4° | 159.1° |
| H11 | N11 | C12 | H121 | 0.0° | 120.0° |
| H11 | N11 | C12 | H122 | 120.0° | 120.0° |
| H11 | N11 | C12 | H123 | 120.0° | 0.0° |
| H121 | C12 | H122 | H123 | 119.9° | 120.0° |
| H15 | C15 | O16 | H16 | 59.7° | 56.1° |
