TWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.50Å | |
| C02 | O03 | sing | 1.45Å | 1.44Å | |
| O03 | C04 | sing | 1.34Å | 1.41Å | |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| C04 | O14 | doub | 1.21Å | 1.23Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| C05 | C10 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.49Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | doub | 1.36Å | 1.40Å | Aromatic |
| C08 | N13 | sing | 1.34Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.54Å | |
| C09 | C11 | sing | 1.39Å | 1.45Å | Aromatic |
| C11 | N12 | doub | 1.31Å | 1.37Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.34Å | 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 | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 106.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 110.2° | 109.5° |
| C01 | C02 | H022 | 110.2° | 109.5° |
| C02 | O03 | C04 | 110.2° | 117.0° |
| O03 | C02 | H021 | 110.2° | 109.5° |
| O03 | C02 | H022 | 110.2° | 109.4° |
| O03 | C04 | C05 | 118.3° | 120.0° |
| O03 | C04 | O14 | 123.2° | 120.1° |
| C05 | C04 | O14 | 118.4° | 120.0° |
| C04 | C05 | C06 | 111.5° | 109.5° |
| C04 | C05 | C10 | 116.1° | 109.5° |
| C04 | C05 | H05 | 105.4° | 109.4° |
| C06 | C05 | C10 | 111.9° | 109.5° |
| C05 | C06 | C07 | 107.2° | 109.5° |
| C06 | C05 | H05 | 105.6° | 109.5° |
| C05 | C06 | H061 | 110.1° | 109.4° |
| C05 | C06 | H062 | 110.0° | 109.5° |
| C05 | C10 | C09 | 97.5° | 108.4° |
| C10 | C05 | H05 | 105.5° | 109.4° |
| C05 | C10 | H101 | 112.4° | 109.7° |
| C05 | C10 | H102 | 112.4° | 109.7° |
| C06 | C07 | C08 | 105.9° | 108.4° |
| C07 | C06 | H061 | 110.0° | 109.5° |
| C07 | C06 | H062 | 110.0° | 109.5° |
| C06 | C07 | H071 | 110.3° | 109.6° |
| C06 | C07 | H072 | 110.4° | 109.7° |
| C07 | C08 | C09 | 125.7° | 124.1° |
| C07 | C08 | N13 | 126.3° | 128.0° |
| C08 | C07 | H071 | 110.3° | 109.7° |
| C08 | C07 | H072 | 110.4° | 109.7° |
| C09 | C08 | N13 | 107.9° | 107.8° |
| C08 | C09 | C10 | 124.4° | 124.1° |
| C08 | C09 | C11 | 106.0° | 108.0° |
| C08 | N13 | N12 | 108.2° | 107.9° |
| C08 | N13 | H13 | 125.9° | 126.1° |
| C10 | C09 | C11 | 129.5° | 127.9° |
| C09 | C10 | H101 | 112.4° | 109.7° |
| C09 | C10 | H102 | 112.4° | 109.7° |
| C09 | C11 | N12 | 106.5° | 108.0° |
| C09 | C11 | H11 | 126.7° | 126.0° |
| C11 | N12 | N13 | 111.4° | 108.3° |
| N12 | C11 | H11 | 126.8° | 126.0° |
| N12 | N13 | H13 | 125.9° | 126.1° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.7° |
| H071 | C07 | H072 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | H021 | 119.5° | 120.0° |
| C01 | C02 | O03 | H022 | 119.5° | 120.0° |
| C01 | C02 | O03 | C04 | 179.0° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 121.4° | 120.0° |
| C02 | O03 | C04 | C05 | 141.1° | 180.0° |
| C02 | O03 | C04 | O14 | 34.8° | 0.0° |
| O03 | C02 | C01 | H011 | 180.0° | 180.0° |
| O03 | C02 | C01 | H012 | 60.0° | 60.0° |
| O03 | C02 | C01 | H013 | 60.0° | 59.9° |
| O03 | C02 | H021 | H022 | 121.5° | 120.0° |
| O03 | C04 | C05 | O14 | 176.0° | 180.0° |
| O03 | C04 | C05 | C06 | 16.7° | 180.0° |
| O03 | C04 | C05 | C10 | 146.3° | 59.9° |
| C04 | O03 | C02 | H021 | 59.5° | 60.0° |
| C04 | O03 | C02 | H022 | 61.5° | 60.0° |
| O03 | C04 | C05 | H05 | 97.3° | 60.0° |
| C04 | C05 | C06 | C10 | 131.8° | 120.1° |
| C04 | C05 | C06 | H05 | 113.9° | 120.0° |
| C04 | C05 | C10 | H05 | 116.2° | 120.0° |
| C04 | C05 | C06 | C07 | 145.1° | 169.7° |
| C04 | C05 | C10 | C09 | 167.1° | 170.0° |
| C04 | C05 | C06 | H061 | 95.2° | 70.3° |
| C04 | C05 | C06 | H062 | 25.5° | 49.7° |
| C04 | C05 | C10 | H101 | 49.1° | 70.3° |
| C04 | C05 | C10 | H102 | 75.0° | 50.3° |
| O14 | C04 | C05 | C06 | 167.3° | 0.0° |
| O14 | C04 | C05 | C10 | 37.6° | 120.1° |
| O14 | C04 | C05 | H05 | 78.7° | 120.0° |
| C06 | C05 | C10 | H05 | 114.3° | 120.0° |
| C05 | C06 | C07 | H061 | 119.7° | 120.0° |
| C05 | C06 | C07 | H062 | 119.7° | 120.0° |
| C05 | C06 | C07 | C08 | 45.5° | 50.0° |
| C06 | C05 | C10 | C09 | 63.5° | 49.9° |
| C05 | C06 | H061 | H062 | 121.1° | 120.0° |
| C06 | C05 | C10 | H101 | 178.5° | 169.7° |
| C06 | C05 | C10 | H102 | 54.5° | 69.8° |
| C05 | C06 | C07 | H071 | 164.9° | 169.7° |
| C05 | C06 | C07 | H072 | 74.0° | 69.8° |
| C10 | C05 | C06 | C07 | 83.1° | 70.2° |
| C05 | C10 | C09 | C08 | 23.6° | 16.6° |
| C05 | C10 | C09 | H101 | 118.0° | 119.8° |
| C05 | C10 | C09 | H102 | 118.0° | 119.7° |
| C05 | C10 | C09 | C11 | 153.7° | 163.4° |
| C10 | C05 | C06 | H061 | 36.6° | 49.8° |
| C10 | C05 | C06 | H062 | 157.3° | 169.7° |
| C05 | C10 | H101 | H102 | 125.6° | 120.5° |
| C06 | C07 | C08 | H071 | 119.4° | 119.7° |
| C06 | C07 | C08 | H072 | 119.5° | 119.8° |
| C06 | C07 | C08 | C09 | 10.0° | 16.7° |
| C06 | C07 | C08 | N13 | 170.7° | 163.4° |
| C07 | C06 | C05 | H05 | 31.2° | 49.8° |
| C07 | C06 | H061 | H062 | 121.0° | 120.0° |
| C06 | C07 | H071 | H072 | 121.6° | 120.5° |
| C07 | C08 | C09 | N13 | 179.4° | 179.9° |
| C07 | C08 | C09 | C10 | 1.0° | 0.0° |
| C07 | C08 | C09 | C11 | 178.8° | 179.9° |
| C07 | C08 | N13 | N12 | 179.5° | 180.0° |
| C08 | C07 | C06 | H061 | 74.2° | 70.0° |
| C08 | C07 | C06 | H062 | 165.1° | 170.0° |
| C08 | C07 | H071 | H072 | 121.6° | 120.6° |
| C07 | C08 | N13 | H13 | 0.5° | 0.1° |
| C08 | C09 | C10 | C11 | 177.3° | 179.9° |
| C08 | C09 | C11 | N12 | 1.0° | 0.1° |
| C09 | C08 | N13 | N12 | 0.1° | 0.1° |
| C08 | C09 | C10 | H101 | 141.6° | 136.4° |
| C08 | C09 | C10 | H102 | 94.4° | 103.1° |
| C09 | C08 | C07 | H071 | 129.4° | 136.3° |
| C09 | C08 | C07 | H072 | 109.5° | 103.1° |
| C09 | C08 | N13 | H13 | 179.9° | 179.9° |
| C08 | C09 | C11 | H11 | 179.0° | 180.0° |
| N13 | C08 | C09 | C10 | 178.4° | 179.9° |
| N13 | C08 | C09 | C11 | 0.6° | 0.1° |
| C08 | N13 | N12 | C11 | 0.8° | 0.0° |
| C08 | N13 | N12 | H13 | 180.0° | 180.0° |
| N13 | C08 | C07 | H071 | 51.3° | 43.7° |
| N13 | C08 | C07 | H072 | 69.8° | 76.8° |
| C10 | C09 | C11 | N12 | 178.7° | 179.9° |
| C09 | C10 | C05 | H05 | 50.8° | 70.1° |
| C09 | C10 | H101 | H102 | 125.6° | 120.5° |
| C10 | C09 | C11 | H11 | 1.3° | 0.0° |
| C09 | C11 | N12 | H11 | 180.0° | 179.9° |
| C09 | C11 | N12 | N13 | 1.1° | 0.1° |
| C11 | C09 | C10 | H101 | 35.7° | 43.7° |
| C11 | C09 | C10 | H102 | 88.3° | 76.9° |
| C11 | N12 | N13 | H13 | 179.2° | 180.0° |
| N13 | N12 | C11 | H11 | 178.9° | 179.9° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 60.5° | 60.0° |
| H011 | C01 | C02 | H022 | 60.5° | 60.0° |
| H012 | C01 | C02 | H021 | 59.5° | 60.0° |
| H012 | C01 | C02 | H022 | 179.5° | 180.0° |
| H013 | C01 | C02 | H021 | 179.5° | 179.9° |
| H013 | C01 | C02 | H022 | 59.5° | 60.0° |
| H05 | C05 | C06 | H061 | 150.9° | 169.8° |
| H05 | C05 | C06 | H062 | 88.4° | 70.3° |
| H05 | C05 | C10 | H101 | 67.2° | 49.7° |
| H05 | C05 | C10 | H102 | 168.8° | 170.2° |
| H061 | C06 | C07 | H071 | 45.2° | 49.7° |
| H061 | C06 | C07 | H072 | 166.3° | 170.2° |
| H062 | C06 | C07 | H071 | 75.5° | 70.3° |
| H062 | C06 | C07 | H072 | 45.6° | 50.2° |
