QON
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.48Å | |
| C09 | N04 | sing | 1.47Å | 1.47Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C02 | N04 | sing | 1.35Å | 1.35Å | |
| C02 | O03 | doub | 1.21Å | 1.23Å | |
| N04 | C05 | sing | 1.47Å | 1.47Å | |
| O12 | C11 | doub | 1.21Å | 1.21Å | |
| C05 | C06 | sing | 1.53Å | 1.51Å | |
| C08 | C07 | sing | 1.53Å | 1.50Å | |
| C07 | C06 | sing | 1.53Å | 1.52Å | |
| C07 | N10 | sing | 1.47Å | 1.45Å | |
| C11 | N10 | sing | 1.35Å | 1.34Å | |
| C11 | C13 | sing | 1.48Å | 1.48Å | |
| C17 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.35Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C18 | sing | 1.53Å | 1.50Å | |
| C16 | C18 | sing | 1.51Å | 1.49Å | |
| C16 | O15 | sing | 1.34Å | 1.35Å | Aromatic |
| N14 | O15 | sing | 1.21Å | 1.35Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| N10 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| CL1 | C01 | sing | 1.80Å | 1.75Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N04 | 119.4° | 120.0° |
| C01 | C02 | O03 | 117.9° | 120.0° |
| C02 | C01 | H5 | 110.7° | 109.5° |
| C02 | C01 | H6 | 110.7° | 109.5° |
| C02 | C01 | CL1 | 104.4° | 109.5° |
| N04 | C09 | C08 | 110.8° | 109.0° |
| C09 | N04 | C02 | 123.6° | 120.6° |
| C09 | N04 | C05 | 120.6° | 118.8° |
| N04 | C09 | H14 | 109.1° | 109.6° |
| N04 | C09 | H15 | 109.1° | 109.6° |
| C09 | C08 | C07 | 111.2° | 109.4° |
| C09 | C08 | H12 | 109.0° | 109.6° |
| C09 | C08 | H13 | 109.0° | 109.4° |
| C08 | C09 | H14 | 109.1° | 109.5° |
| C08 | C09 | H15 | 109.1° | 109.4° |
| N04 | C02 | O03 | 122.4° | 120.0° |
| C02 | N04 | C05 | 115.5° | 120.6° |
| N04 | C05 | C06 | 111.6° | 108.8° |
| N04 | C05 | H7 | 109.0° | 109.6° |
| N04 | C05 | H8 | 109.0° | 109.6° |
| O12 | C11 | N10 | 124.1° | 120.0° |
| O12 | C11 | C13 | 119.5° | 120.0° |
| C05 | C06 | C07 | 108.2° | 109.3° |
| C06 | C05 | H7 | 109.0° | 109.6° |
| C06 | C05 | H8 | 108.9° | 109.6° |
| C05 | C06 | H9 | 109.8° | 109.5° |
| C05 | C06 | H10 | 109.8° | 109.5° |
| C08 | C07 | C06 | 111.0° | 109.6° |
| C08 | C07 | N10 | 110.7° | 109.5° |
| C08 | C07 | H11 | 108.8° | 109.4° |
| C07 | C08 | H12 | 109.0° | 109.5° |
| C07 | C08 | H13 | 109.0° | 109.5° |
| C06 | C07 | N10 | 108.2° | 109.5° |
| C07 | C06 | H9 | 109.8° | 109.5° |
| C07 | C06 | H10 | 109.8° | 109.5° |
| C06 | C07 | H11 | 108.6° | 109.5° |
| C07 | N10 | C11 | 121.3° | 120.0° |
| N10 | C07 | H11 | 109.5° | 109.4° |
| C07 | N10 | H16 | 119.4° | 120.0° |
| N10 | C11 | C13 | 116.3° | 120.0° |
| C11 | N10 | H16 | 119.3° | 120.0° |
| C11 | C13 | C17 | 128.8° | 126.9° |
| C11 | C13 | N14 | 121.4° | 127.0° |
| C13 | C17 | C16 | 105.2° | 103.9° |
| C17 | C13 | N14 | 109.7° | 106.1° |
| C13 | C17 | H1 | 127.4° | 128.1° |
| C17 | C16 | C18 | 131.8° | 126.7° |
| C17 | C16 | O15 | 107.7° | 106.7° |
| C16 | C17 | H1 | 127.4° | 128.0° |
| C13 | N14 | O15 | 105.9° | 111.4° |
| C20 | C19 | C18 | 59.1° | 60.0° |
| C19 | C20 | C18 | 61.3° | 60.0° |
| C20 | C19 | H2 | 120.2° | 117.5° |
| C20 | C19 | H3 | 120.2° | 117.5° |
| C19 | C20 | H18 | 119.8° | 117.5° |
| C19 | C20 | H19 | 119.8° | 117.5° |
| C19 | C18 | C20 | 59.6° | 60.0° |
| C19 | C18 | C16 | 117.4° | 117.5° |
| C18 | C19 | H2 | 120.2° | 117.4° |
| C18 | C19 | H3 | 120.2° | 117.5° |
| C19 | C18 | H17 | 115.7° | 117.5° |
| C20 | C18 | C16 | 119.2° | 117.5° |
| C20 | C18 | H17 | 116.3° | 117.5° |
| C18 | C20 | H18 | 119.8° | 117.5° |
| C18 | C20 | H19 | 119.8° | 117.6° |
| C18 | C16 | O15 | 120.4° | 126.6° |
| C16 | C18 | H17 | 116.5° | 115.5° |
| C16 | O15 | N14 | 111.5° | 111.8° |
| H2 | C19 | H3 | 109.4° | 115.6° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | CL1 | 110.7° | 109.4° |
| H6 | C01 | CL1 | 110.7° | 109.4° |
| H7 | C05 | H8 | 109.5° | 109.7° |
| H9 | C06 | H10 | 109.4° | 109.5° |
| H12 | C08 | H13 | 109.5° | 109.5° |
| H14 | C09 | H15 | 109.5° | 109.7° |
| H18 | C20 | H19 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N04 | C09 | 6.7° | 0.3° |
| C01 | C02 | N04 | O03 | 173.8° | 180.0° |
| C01 | C02 | N04 | C05 | 167.2° | 180.0° |
| C02 | C01 | H5 | H6 | 122.4° | 120.1° |
| C02 | C01 | H5 | CL1 | 115.3° | 120.0° |
| C02 | C01 | H6 | CL1 | 115.3° | 120.0° |
| N04 | C09 | C08 | H14 | 120.2° | 119.9° |
| N04 | C09 | C08 | H15 | 120.2° | 119.8° |
| C09 | N04 | C02 | C05 | 173.9° | 179.8° |
| C09 | N04 | C02 | O03 | 179.6° | 179.8° |
| C09 | N04 | C05 | C06 | 45.3° | 53.4° |
| N04 | C09 | C08 | C07 | 45.9° | 54.4° |
| C09 | N04 | C05 | H7 | 75.1° | 66.4° |
| C09 | N04 | C05 | H8 | 165.6° | 173.2° |
| N04 | C09 | C08 | H12 | 74.3° | 174.5° |
| N04 | C09 | C08 | H13 | 166.2° | 65.5° |
| N04 | C09 | H14 | H15 | 119.4° | 120.4° |
| C08 | C09 | N04 | C02 | 145.8° | 126.4° |
| C08 | C09 | N04 | C05 | 40.6° | 53.3° |
| C09 | C08 | C07 | H12 | 120.3° | 120.1° |
| C09 | C08 | C07 | H13 | 120.3° | 119.8° |
| C09 | C08 | C07 | C06 | 59.8° | 61.2° |
| C09 | C08 | C07 | N10 | 180.0° | 178.7° |
| C09 | C08 | C07 | H11 | 59.7° | 58.8° |
| C09 | C08 | H12 | H13 | 119.2° | 119.9° |
| C08 | C09 | H14 | H15 | 119.4° | 120.1° |
| C02 | N04 | C05 | C06 | 140.6° | 126.4° |
| N04 | C02 | C01 | H5 | 43.6° | 60.0° |
| N04 | C02 | C01 | H6 | 165.2° | 60.0° |
| C02 | N04 | C05 | H7 | 99.1° | 113.8° |
| C02 | N04 | C05 | H8 | 20.3° | 6.6° |
| C02 | N04 | C09 | H14 | 25.5° | 6.6° |
| C02 | N04 | C09 | H15 | 94.0° | 113.8° |
| N04 | C02 | C01 | CL1 | 75.6° | 180.0° |
| O03 | C02 | N04 | C05 | 6.5° | 0.0° |
| O03 | C02 | C01 | H5 | 142.4° | 119.9° |
| O03 | C02 | C01 | H6 | 20.8° | 120.0° |
| O03 | C02 | C01 | CL1 | 98.4° | 0.0° |
| N04 | C05 | C06 | H7 | 120.3° | 119.8° |
| N04 | C05 | C06 | H8 | 120.3° | 119.8° |
| N04 | C05 | C06 | C07 | 53.1° | 54.6° |
| N04 | C05 | H7 | H8 | 119.1° | 120.4° |
| N04 | C05 | C06 | H9 | 172.9° | 174.6° |
| N04 | C05 | C06 | H10 | 66.8° | 65.3° |
| C05 | N04 | C09 | H14 | 160.8° | 173.1° |
| C05 | N04 | C09 | H15 | 79.6° | 66.4° |
| O12 | C11 | N10 | C07 | 18.0° | 0.2° |
| O12 | C11 | N10 | C13 | 174.9° | 179.8° |
| O12 | C11 | C13 | C17 | 4.1° | 0.1° |
| O12 | C11 | C13 | N14 | 179.4° | 179.7° |
| O12 | C11 | N10 | H16 | 161.9° | 179.7° |
| C05 | C06 | C07 | C08 | 62.8° | 61.3° |
| C05 | C06 | C07 | H9 | 119.8° | 120.0° |
| C05 | C06 | C07 | H10 | 119.8° | 120.0° |
| C05 | C06 | C07 | N10 | 175.6° | 178.6° |
| C06 | C05 | H7 | H8 | 119.0° | 120.3° |
| C05 | C06 | H9 | H10 | 120.6° | 120.1° |
| C05 | C06 | C07 | H11 | 56.8° | 58.7° |
| C08 | C07 | C06 | N10 | 121.6° | 120.1° |
| C08 | C07 | C06 | H11 | 119.6° | 120.0° |
| C08 | C07 | N10 | H11 | 119.9° | 119.9° |
| C08 | C07 | N10 | C11 | 94.0° | 84.9° |
| C08 | C07 | C06 | H9 | 177.4° | 178.7° |
| C08 | C07 | C06 | H10 | 57.0° | 58.6° |
| C07 | C08 | H12 | H13 | 119.2° | 120.1° |
| C07 | C08 | C09 | H14 | 166.1° | 174.2° |
| C07 | C08 | C09 | H15 | 74.3° | 65.4° |
| C08 | C07 | N10 | H16 | 85.9° | 95.1° |
| C06 | C07 | N10 | H11 | 118.2° | 120.0° |
| C06 | C07 | N10 | C11 | 144.1° | 155.0° |
| C07 | C06 | C05 | H7 | 67.2° | 65.2° |
| C07 | C06 | C05 | H8 | 173.4° | 174.4° |
| C07 | C06 | H9 | H10 | 120.5° | 120.1° |
| C06 | C07 | C08 | H12 | 60.5° | 178.7° |
| C06 | C07 | C08 | H13 | 179.9° | 58.6° |
| C06 | C07 | N10 | H16 | 35.9° | 25.0° |
| C07 | N10 | C11 | H16 | 180.0° | 180.0° |
| C07 | N10 | C11 | C13 | 156.8° | 180.0° |
| N10 | C07 | C06 | H9 | 55.7° | 58.6° |
| N10 | C07 | C06 | H10 | 64.6° | 61.4° |
| N10 | C07 | C08 | H12 | 59.7° | 58.6° |
| N10 | C07 | C08 | H13 | 59.7° | 61.4° |
| N10 | C11 | C13 | C17 | 171.0° | 179.7° |
| N10 | C11 | C13 | N14 | 5.5° | 0.1° |
| C11 | N10 | C07 | H11 | 25.9° | 35.0° |
| C11 | C13 | C17 | N14 | 176.8° | 179.7° |
| C11 | C13 | C17 | C16 | 177.0° | 180.0° |
| C11 | C13 | N14 | O15 | 179.1° | 180.0° |
| C11 | C13 | C17 | H1 | 3.1° | 0.1° |
| C13 | C11 | N10 | H16 | 23.2° | 0.1° |
| C13 | C17 | C16 | H1 | 180.0° | 179.9° |
| C13 | C17 | C16 | C18 | 179.2° | 179.9° |
| C13 | C17 | C16 | O15 | 1.8° | 0.2° |
| C17 | C13 | N14 | O15 | 2.0° | 0.3° |
| C16 | C17 | C13 | N14 | 0.1° | 0.3° |
| C17 | C16 | C18 | C19 | 36.1° | 120.0° |
| C17 | C16 | C18 | C20 | 32.6° | 171.4° |
| C17 | C16 | C18 | O15 | 177.1° | 179.9° |
| C17 | C16 | O15 | N14 | 3.1° | 0.1° |
| C17 | C16 | C18 | H17 | 179.7° | 25.7° |
| C13 | N14 | O15 | C16 | 3.1° | 0.1° |
| N14 | C13 | C17 | H1 | 179.9° | 179.8° |
| C20 | C19 | C18 | H2 | 109.2° | 107.5° |
| C20 | C19 | C18 | H3 | 109.2° | 107.5° |
| C19 | C20 | C18 | H18 | 109.8° | 107.5° |
| C19 | C20 | C18 | H19 | 109.8° | 107.5° |
| C19 | C20 | C18 | C16 | 106.5° | 107.5° |
| C20 | C19 | H2 | H3 | 145.2° | 145.8° |
| C20 | C19 | C18 | H17 | 106.7° | 107.5° |
| C19 | C20 | H18 | H19 | 144.1° | 145.6° |
| C19 | C18 | C16 | H17 | 143.6° | 145.7° |
| C19 | C18 | C16 | O15 | 146.8° | 60.1° |
| C18 | C19 | H2 | H3 | 145.2° | 145.6° |
| C20 | C18 | C16 | H17 | 147.7° | 145.7° |
| C20 | C18 | C16 | O15 | 144.5° | 8.5° |
| C18 | C20 | H18 | H19 | 144.0° | 145.8° |
| C18 | C16 | O15 | N14 | 179.1° | 179.9° |
| C18 | C16 | C17 | H1 | 0.8° | 0.0° |
| C16 | C18 | C19 | H2 | 141.3° | 0.1° |
| C16 | C18 | C19 | H3 | 0.2° | 145.0° |
| C16 | C18 | C20 | H18 | 3.3° | 0.1° |
| C16 | C18 | C20 | H19 | 143.7° | 145.0° |
| O15 | C16 | C17 | H1 | 178.2° | 179.9° |
| O15 | C16 | C18 | H17 | 3.2° | 154.2° |
| H2 | C19 | C18 | H17 | 2.6° | 145.0° |
| H2 | C19 | C20 | H18 | 141.0° | 0.1° |
| H2 | C19 | C20 | H19 | 0.5° | 145.0° |
| H3 | C19 | C18 | H17 | 144.1° | 0.0° |
| H3 | C19 | C20 | H18 | 0.6° | 145.0° |
| H3 | C19 | C20 | H19 | 141.0° | 0.1° |
| H5 | C01 | H6 | CL1 | 122.3° | 119.9° |
| H7 | C05 | C06 | H9 | 52.6° | 54.8° |
| H7 | C05 | C06 | H10 | 172.9° | 174.8° |
| H8 | C05 | C06 | H9 | 66.8° | 65.6° |
| H8 | C05 | C06 | H10 | 53.6° | 54.5° |
| H9 | C06 | C07 | H11 | 63.0° | 61.3° |
| H10 | C06 | C07 | H11 | 176.6° | 178.6° |
| H11 | C07 | C08 | H12 | 179.9° | 61.3° |
| H11 | C07 | C08 | H13 | 60.6° | 178.7° |
| H11 | C07 | N10 | H16 | 154.1° | 145.0° |
| H12 | C08 | C09 | H14 | 45.9° | 65.7° |
| H12 | C08 | C09 | H15 | 165.5° | 54.7° |
| H13 | C08 | C09 | H14 | 73.6° | 54.4° |
| H13 | C08 | C09 | H15 | 46.0° | 174.7° |
| H17 | C18 | C20 | H18 | 144.5° | 145.1° |
| H17 | C18 | C20 | H19 | 4.1° | 0.0° |
