QN0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C04 | N03 | sing | 1.35Å | 1.44Å | |
| C06 | N05 | sing | 1.39Å | 1.43Å | |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.46Å | 1.43Å | |
| C13 | C12 | sing | 1.54Å | 1.49Å | |
| O15 | C14 | doub | 1.21Å | 1.26Å | |
| O16 | C14 | sing | 1.34Å | 1.26Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C17 | C13 | sing | 1.54Å | 1.50Å | |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| O20 | C19 | sing | 1.36Å | 1.40Å | |
| C21 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.45Å | |
| O25 | C10 | doub | 1.21Å | 1.18Å | |
| C10 | C09 | sing | 1.48Å | 1.51Å | |
| C26 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| N05 | C04 | sing | 1.35Å | 1.43Å | |
| O28 | C04 | doub | 1.22Å | 1.18Å | |
| N03 | C02 | sing | 1.47Å | 1.44Å | |
| C29 | C02 | sing | 1.53Å | 1.54Å | |
| C06 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C24 | sing | 1.51Å | 1.55Å | |
| C18 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å | |
| O20 | H201 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 108.8° | 109.5° |
| C01 | C02 | C29 | 111.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.5° | 109.5° |
| N03 | C04 | N05 | 112.3° | 120.0° |
| N03 | C04 | O28 | 124.0° | 120.0° |
| C04 | N03 | C02 | 122.6° | 120.0° |
| C04 | N03 | H031 | 118.7° | 120.0° |
| N05 | C06 | C07 | 114.4° | 119.9° |
| C06 | N05 | C04 | 125.5° | 120.0° |
| N05 | C06 | C27 | 123.4° | 119.9° |
| C06 | N05 | H051 | 117.3° | 120.0° |
| C06 | C07 | C08 | 119.6° | 120.1° |
| C07 | C06 | C27 | 121.9° | 120.1° |
| C06 | C07 | H071 | 120.2° | 120.0° |
| C07 | C08 | C09 | 118.5° | 119.9° |
| C08 | C07 | H071 | 120.2° | 119.9° |
| C07 | C08 | H081 | 120.7° | 120.0° |
| C08 | C09 | C10 | 120.4° | 120.1° |
| C08 | C09 | C26 | 121.7° | 119.9° |
| C09 | C08 | H081 | 120.8° | 120.1° |
| N11 | C12 | C13 | 108.5° | 110.3° |
| C12 | N11 | C10 | 118.0° | 120.0° |
| N11 | C12 | C24 | 120.0° | 110.3° |
| N11 | C12 | H121 | 108.0° | 110.3° |
| C12 | N11 | H111 | 121.0° | 120.0° |
| C12 | C13 | C14 | 113.8° | 110.8° |
| C12 | C13 | C17 | 103.3° | 102.4° |
| C13 | C12 | C24 | 105.7° | 105.2° |
| C13 | C12 | H121 | 107.3° | 110.4° |
| C12 | C13 | H131 | 109.2° | 110.8° |
| O15 | C14 | O16 | 121.3° | 120.0° |
| O15 | C14 | C13 | 121.3° | 120.0° |
| O16 | C14 | C13 | 117.4° | 120.0° |
| C14 | O16 | H1 | 109.5° | 117.0° |
| C14 | C13 | C17 | 112.7° | 111.0° |
| C14 | C13 | H131 | 108.8° | 110.7° |
| C13 | C17 | C18 | 104.2° | 105.2° |
| C17 | C13 | H131 | 109.0° | 110.8° |
| C13 | C17 | H171 | 110.8° | 110.3° |
| C13 | C17 | H172 | 110.8° | 110.3° |
| C17 | C18 | C19 | 127.7° | 130.4° |
| C17 | C18 | C24 | 110.4° | 109.8° |
| C18 | C17 | H171 | 110.8° | 110.3° |
| C18 | C17 | H172 | 110.8° | 110.4° |
| C18 | C19 | O20 | 118.5° | 119.9° |
| C18 | C19 | C21 | 119.1° | 120.1° |
| C19 | C18 | C24 | 121.9° | 119.8° |
| O20 | C19 | C21 | 122.4° | 119.9° |
| C19 | O20 | H201 | 109.5° | 114.0° |
| C19 | C21 | C22 | 120.1° | 119.8° |
| C19 | C21 | H211 | 120.0° | 120.1° |
| C21 | C22 | C23 | 120.5° | 120.0° |
| C22 | C21 | H211 | 119.9° | 120.1° |
| C21 | C22 | H221 | 119.7° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.3° |
| C23 | C22 | H221 | 119.7° | 120.0° |
| C22 | C23 | H231 | 120.2° | 119.8° |
| C23 | C24 | C12 | 135.2° | 130.4° |
| C23 | C24 | C18 | 118.7° | 119.9° |
| C24 | C23 | H231 | 120.1° | 119.8° |
| N11 | C10 | O25 | 122.1° | 120.0° |
| N11 | C10 | C09 | 115.4° | 120.0° |
| C10 | N11 | H111 | 121.0° | 120.0° |
| O25 | C10 | C09 | 122.2° | 120.0° |
| C10 | C09 | C26 | 117.8° | 120.1° |
| C09 | C26 | C27 | 120.0° | 119.9° |
| C09 | C26 | H261 | 120.0° | 120.1° |
| C26 | C27 | C06 | 118.2° | 120.1° |
| C27 | C26 | H261 | 120.0° | 120.0° |
| C26 | C27 | H271 | 120.9° | 120.0° |
| N05 | C04 | O28 | 123.6° | 120.0° |
| C04 | N05 | H051 | 117.2° | 120.0° |
| N03 | C02 | C29 | 107.0° | 109.5° |
| N03 | C02 | H021 | 110.7° | 109.5° |
| C02 | N03 | H031 | 118.7° | 120.0° |
| C29 | C02 | H021 | 109.4° | 109.5° |
| C02 | C29 | H291 | 109.5° | 109.5° |
| C02 | C29 | H292 | 109.5° | 109.5° |
| C02 | C29 | H293 | 109.5° | 109.5° |
| C06 | C27 | H271 | 120.9° | 119.9° |
| C12 | C24 | C18 | 106.0° | 109.7° |
| C24 | C12 | H121 | 106.7° | 110.3° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 110.3° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C04 | 155.8° | 155.0° |
| C01 | C02 | N03 | C29 | 120.5° | 120.0° |
| C01 | C02 | N03 | H021 | 120.4° | 120.0° |
| C01 | C02 | C29 | H021 | 121.2° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C29 | H291 | 180.0° | 60.0° |
| C01 | C02 | C29 | H292 | 60.0° | 180.0° |
| C01 | C02 | C29 | H293 | 60.0° | 60.0° |
| C01 | C02 | N03 | H031 | 24.3° | 25.0° |
| N03 | C04 | N05 | C06 | 176.9° | 175.8° |
| N03 | C04 | N05 | O28 | 177.6° | 179.9° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | C29 | 83.7° | 85.0° |
| C04 | N03 | C02 | H021 | 35.4° | 35.0° |
| N03 | C04 | N05 | H051 | 3.1° | 4.2° |
| N05 | C06 | C07 | C27 | 174.0° | 179.7° |
| N05 | C06 | C07 | C08 | 177.3° | 180.0° |
| N05 | C06 | C27 | C26 | 177.1° | 179.7° |
| C06 | N05 | C04 | H051 | 180.0° | 180.0° |
| C06 | N05 | C04 | O28 | 5.5° | 4.2° |
| N05 | C06 | C07 | H071 | 2.7° | 0.0° |
| N05 | C06 | C27 | H271 | 2.9° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.5° | 0.0° |
| C07 | C06 | C27 | C26 | 3.6° | 0.6° |
| C07 | C06 | N05 | C04 | 174.0° | 35.5° |
| C06 | C07 | C08 | H081 | 179.4° | 179.9° |
| C07 | C06 | C27 | H271 | 176.3° | 179.7° |
| C07 | C06 | N05 | H051 | 6.0° | 144.4° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 178.1° | 180.0° |
| C07 | C08 | C09 | C26 | 1.7° | 0.0° |
| C08 | C07 | C06 | C27 | 3.3° | 0.3° |
| C08 | C09 | C10 | N11 | 23.8° | 180.0° |
| C08 | C09 | C10 | O25 | 161.9° | 0.0° |
| C08 | C09 | C10 | C26 | 176.6° | 180.0° |
| C08 | C09 | C26 | C27 | 1.3° | 0.2° |
| C09 | C08 | C07 | H071 | 179.5° | 180.0° |
| C08 | C09 | C26 | H261 | 178.7° | 180.0° |
| N11 | C12 | C13 | C24 | 129.9° | 118.9° |
| N11 | C12 | C13 | H121 | 116.5° | 122.2° |
| N11 | C12 | C13 | C14 | 39.4° | 26.8° |
| N11 | C12 | C13 | C17 | 161.8° | 145.3° |
| N11 | C12 | C24 | C23 | 39.3° | 43.9° |
| C12 | N11 | C10 | H111 | 180.0° | 179.9° |
| C12 | N11 | C10 | O25 | 4.5° | 0.0° |
| C12 | N11 | C10 | C09 | 178.9° | 180.0° |
| N11 | C12 | C24 | H121 | 123.1° | 122.0° |
| N11 | C12 | C24 | C18 | 144.7° | 136.2° |
| N11 | C12 | C13 | H131 | 82.3° | 96.5° |
| C12 | C13 | C14 | O15 | 43.1° | 85.0° |
| C12 | C13 | C14 | O16 | 136.2° | 95.1° |
| C12 | C13 | C14 | C17 | 117.1° | 113.1° |
| C12 | C13 | C14 | H131 | 121.9° | 123.4° |
| C12 | C13 | C17 | H131 | 116.0° | 118.2° |
| C12 | C13 | C17 | C18 | 29.8° | 26.3° |
| C13 | C12 | C24 | C23 | 162.2° | 162.8° |
| C13 | C12 | N11 | C10 | 128.7° | 161.9° |
| C13 | C12 | C24 | H121 | 114.0° | 119.1° |
| C13 | C12 | C24 | C18 | 21.8° | 17.2° |
| C12 | C13 | C17 | H171 | 89.4° | 92.6° |
| C12 | C13 | C17 | H172 | 149.0° | 145.4° |
| C13 | C12 | N11 | H111 | 51.3° | 18.1° |
| O15 | C14 | O16 | C13 | 179.3° | 180.0° |
| O15 | C14 | C13 | C17 | 74.0° | 28.1° |
| O15 | C14 | C13 | H131 | 165.0° | 151.7° |
| O15 | C14 | O16 | H1 | 0.0° | 0.1° |
| O16 | C14 | C13 | C17 | 106.6° | 151.9° |
| O16 | C14 | C13 | H131 | 14.3° | 28.3° |
| C14 | C13 | C17 | H131 | 120.8° | 123.5° |
| C14 | C13 | C17 | C18 | 93.4° | 92.0° |
| C14 | C13 | C12 | C24 | 90.6° | 92.1° |
| C14 | C13 | C12 | H121 | 155.9° | 149.0° |
| C14 | C13 | C17 | H171 | 147.5° | 149.1° |
| C14 | C13 | C17 | H172 | 25.8° | 27.1° |
| C13 | C14 | O16 | H1 | 179.3° | 180.0° |
| C13 | C17 | C18 | H171 | 119.2° | 118.9° |
| C13 | C17 | C18 | H172 | 119.2° | 119.0° |
| C13 | C17 | C18 | C19 | 161.9° | 162.8° |
| C17 | C13 | C12 | C24 | 31.9° | 26.4° |
| C13 | C17 | C18 | C24 | 17.2° | 17.2° |
| C17 | C13 | C12 | H121 | 81.7° | 92.6° |
| C13 | C17 | H171 | H172 | 122.4° | 122.1° |
| C17 | C18 | C19 | C24 | 179.1° | 180.0° |
| C17 | C18 | C19 | O20 | 0.3° | 0.0° |
| C17 | C18 | C19 | C21 | 179.5° | 180.0° |
| C17 | C18 | C24 | C23 | 179.4° | 180.0° |
| C17 | C18 | C24 | C12 | 2.6° | 0.0° |
| C18 | C17 | C13 | H131 | 145.8° | 144.5° |
| C18 | C17 | H171 | H172 | 122.5° | 122.2° |
| C18 | C19 | O20 | C21 | 179.8° | 180.0° |
| C18 | C19 | C21 | C22 | 0.3° | 0.1° |
| C19 | C18 | C24 | C23 | 1.4° | 0.0° |
| C19 | C18 | C24 | C12 | 178.2° | 180.0° |
| C19 | C18 | C17 | H171 | 78.9° | 78.3° |
| C19 | C18 | C17 | H172 | 42.8° | 43.9° |
| C18 | C19 | C21 | H211 | 179.7° | 180.0° |
| C18 | C19 | O20 | H201 | 180.0° | 90.0° |
| O20 | C19 | C21 | C22 | 179.9° | 179.9° |
| O20 | C19 | C18 | C24 | 179.4° | 179.9° |
| O20 | C19 | C21 | H211 | 0.1° | 0.0° |
| C19 | C21 | C22 | H211 | 180.0° | 180.0° |
| C19 | C21 | C22 | C23 | 0.1° | 0.1° |
| C21 | C19 | C18 | C24 | 0.4° | 0.1° |
| C19 | C21 | C22 | H221 | 179.9° | 180.0° |
| C21 | C19 | O20 | H201 | 0.2° | 90.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.8° | 0.0° |
| C21 | C22 | C23 | H231 | 179.2° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C12 | 177.2° | 180.0° |
| C22 | C23 | C24 | C18 | 1.5° | 0.0° |
| C23 | C22 | C21 | H211 | 179.9° | 180.0° |
| C23 | C24 | C12 | C18 | 176.0° | 179.9° |
| C23 | C24 | C12 | H121 | 83.8° | 78.1° |
| C24 | C23 | C22 | H221 | 179.2° | 180.0° |
| N11 | C10 | O25 | C09 | 174.0° | 180.0° |
| N11 | C10 | C09 | C26 | 152.8° | 0.0° |
| C10 | N11 | C12 | C24 | 109.8° | 82.4° |
| C10 | N11 | C12 | H121 | 12.7° | 39.6° |
| O25 | C10 | C09 | C26 | 21.6° | 180.0° |
| O25 | C10 | N11 | H111 | 175.5° | 180.0° |
| C10 | C09 | C26 | C27 | 177.8° | 179.7° |
| C10 | C09 | C08 | H081 | 1.9° | 0.1° |
| C10 | C09 | C26 | H261 | 2.2° | 0.0° |
| C09 | C10 | N11 | H111 | 1.1° | 0.0° |
| C09 | C26 | C27 | H261 | 180.0° | 179.8° |
| C09 | C26 | C27 | C06 | 1.4° | 0.5° |
| C26 | C09 | C08 | H081 | 178.3° | 179.9° |
| C09 | C26 | C27 | H271 | 178.6° | 179.7° |
| C26 | C27 | C06 | H271 | 180.0° | 179.8° |
| N05 | C04 | N03 | C02 | 179.5° | 180.0° |
| C04 | N05 | C06 | C27 | 0.1° | 144.7° |
| N05 | C04 | N03 | H031 | 0.5° | 0.1° |
| O28 | C04 | N03 | C02 | 3.0° | 0.1° |
| O28 | C04 | N03 | H031 | 177.0° | 180.0° |
| O28 | C04 | N05 | H051 | 174.5° | 175.7° |
| N03 | C02 | C29 | H021 | 119.9° | 120.0° |
| N03 | C02 | C01 | H011 | 180.0° | 180.0° |
| N03 | C02 | C01 | H012 | 60.0° | 60.0° |
| N03 | C02 | C01 | H013 | 60.0° | 60.0° |
| N03 | C02 | C29 | H291 | 61.1° | 60.0° |
| N03 | C02 | C29 | H292 | 58.9° | 60.0° |
| N03 | C02 | C29 | H293 | 178.9° | 180.0° |
| C29 | C02 | C01 | H011 | 62.2° | 60.0° |
| C29 | C02 | C01 | H012 | 57.8° | 180.0° |
| C29 | C02 | C01 | H013 | 177.8° | 60.0° |
| C02 | C29 | H291 | H292 | 120.0° | 120.0° |
| C02 | C29 | H291 | H293 | 120.0° | 120.0° |
| C02 | C29 | H292 | H293 | 120.0° | 120.0° |
| C29 | C02 | N03 | H031 | 96.3° | 95.1° |
| C27 | C06 | C07 | H071 | 176.8° | 179.7° |
| C06 | C27 | C26 | H261 | 178.6° | 179.7° |
| C27 | C06 | N05 | H051 | 179.9° | 35.3° |
| C24 | C12 | C13 | H131 | 147.8° | 144.6° |
| C12 | C24 | C23 | H231 | 2.8° | 0.1° |
| C24 | C12 | N11 | H111 | 70.2° | 97.7° |
| C18 | C24 | C12 | H121 | 92.2° | 101.8° |
| C24 | C18 | C17 | H171 | 101.9° | 101.8° |
| C24 | C18 | C17 | H172 | 136.4° | 136.1° |
| C18 | C24 | C23 | H231 | 178.5° | 180.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.1° |
| H011 | C01 | C02 | H021 | 58.9° | 60.0° |
| H012 | C01 | C02 | H021 | 178.9° | 60.0° |
| H013 | C01 | C02 | H021 | 61.1° | 180.0° |
| H021 | C02 | C29 | H291 | 58.8° | 180.0° |
| H021 | C02 | C29 | H292 | 178.8° | 60.0° |
| H021 | C02 | C29 | H293 | 61.2° | 60.0° |
| H021 | C02 | N03 | H031 | 144.6° | 144.9° |
| H071 | C07 | C08 | H081 | 0.5° | 0.1° |
| H121 | C12 | C13 | H131 | 34.2° | 25.6° |
| H121 | C12 | N11 | H111 | 167.3° | 140.3° |
| H131 | C13 | C17 | H171 | 26.6° | 25.6° |
| H131 | C13 | C17 | H172 | 95.0° | 96.4° |
| H211 | C21 | C22 | H221 | 0.1° | 0.1° |
| H221 | C22 | C23 | H231 | 0.8° | 0.0° |
| H261 | C26 | C27 | H271 | 1.4° | 0.1° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
