WWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C03 | N04 | sing | 1.46Å | 1.45Å | |
| N04 | C05 | sing | 1.35Å | 1.45Å | |
| O06 | C05 | doub | 1.22Å | 1.18Å | |
| C05 | C07 | sing | 1.48Å | 1.52Å | |
| C07 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.35Å | 1.35Å | Aromatic |
| N15 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| C16 | C11 | doub | 1.41Å | 1.35Å | Aromatic |
| C13 | O14 | sing | 1.35Å | 1.39Å | |
| C13 | N12 | sing | 1.36Å | 1.33Å | Aromatic |
| C09 | N10 | doub | 1.32Å | 1.31Å | Aromatic |
| C11 | N10 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.35Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 112.7° | 109.5° |
| C02 | C03 | N04 | 110.0° | 109.5° |
| C03 | C02 | H021 | 108.7° | 109.5° |
| C03 | C02 | H022 | 108.7° | 109.5° |
| C02 | C03 | H032 | 109.3° | 109.5° |
| C02 | C03 | H031 | 109.3° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C01 | C02 | H021 | 108.7° | 109.4° |
| C01 | C02 | H022 | 108.6° | 109.5° |
| C03 | N04 | C05 | 120.2° | 120.0° |
| N04 | C03 | H032 | 109.4° | 109.4° |
| N04 | C03 | H031 | 109.3° | 109.4° |
| C03 | N04 | H041 | 119.9° | 120.0° |
| N04 | C05 | O06 | 121.8° | 120.0° |
| N04 | C05 | C07 | 116.6° | 120.0° |
| C05 | N04 | H041 | 119.9° | 120.0° |
| O06 | C05 | C07 | 121.5° | 120.0° |
| C05 | C07 | C08 | 123.1° | 121.1° |
| C05 | C07 | C16 | 120.0° | 121.1° |
| C08 | C07 | C16 | 116.8° | 117.8° |
| C07 | C08 | C09 | 119.6° | 119.4° |
| C07 | C08 | H081 | 120.2° | 120.3° |
| C07 | C16 | N15 | 130.8° | 133.8° |
| C07 | C16 | C11 | 120.9° | 118.8° |
| C08 | C09 | N10 | 121.5° | 121.5° |
| C09 | C08 | H081 | 120.2° | 120.3° |
| C08 | C09 | H091 | 119.3° | 119.2° |
| C16 | N15 | C13 | 107.5° | 109.7° |
| N15 | C16 | C11 | 108.2° | 107.4° |
| N15 | C13 | O14 | 124.5° | 125.1° |
| N15 | C13 | N12 | 109.3° | 109.9° |
| C16 | C11 | N10 | 120.5° | 120.5° |
| C16 | C11 | N12 | 107.0° | 105.8° |
| O14 | C13 | N12 | 126.2° | 125.1° |
| C13 | O14 | H141 | 109.5° | 113.9° |
| C13 | N12 | C11 | 108.0° | 107.2° |
| C13 | N12 | H121 | 126.0° | 126.4° |
| C09 | N10 | C11 | 120.7° | 122.0° |
| N10 | C09 | H091 | 119.3° | 119.2° |
| N10 | C11 | N12 | 132.5° | 133.7° |
| C11 | N12 | H121 | 126.0° | 126.3° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H032 | C03 | H031 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | H021 | 120.5° | 120.0° |
| C03 | C02 | C01 | H022 | 120.5° | 120.0° |
| C02 | C03 | N04 | H032 | 120.1° | 120.0° |
| C02 | C03 | N04 | H031 | 120.1° | 120.0° |
| C02 | C03 | N04 | C05 | 123.4° | 180.0° |
| C03 | C02 | C01 | H012 | 180.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | H021 | H022 | 118.6° | 120.0° |
| C02 | C03 | H032 | H031 | 119.7° | 120.0° |
| C02 | C03 | N04 | H041 | 56.6° | 0.0° |
| C01 | C02 | C03 | N04 | 20.7° | 180.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 118.5° | 120.0° |
| C01 | C02 | C03 | H032 | 140.8° | 60.0° |
| C01 | C02 | C03 | H031 | 99.3° | 60.0° |
| C03 | N04 | C05 | H041 | 180.0° | 180.0° |
| C03 | N04 | C05 | O06 | 2.1° | 0.0° |
| C03 | N04 | C05 | C07 | 178.8° | 180.0° |
| N04 | C03 | C02 | H021 | 141.2° | 60.0° |
| N04 | C03 | C02 | H022 | 99.7° | 60.0° |
| N04 | C03 | H032 | H031 | 119.8° | 120.0° |
| N04 | C05 | O06 | C07 | 176.6° | 179.9° |
| N04 | C05 | C07 | C08 | 32.4° | 0.0° |
| N04 | C05 | C07 | C16 | 145.5° | 179.9° |
| C05 | N04 | C03 | H032 | 116.5° | 60.0° |
| C05 | N04 | C03 | H031 | 3.4° | 60.0° |
| O06 | C05 | C07 | C08 | 150.9° | 180.0° |
| O06 | C05 | C07 | C16 | 31.3° | 0.1° |
| O06 | C05 | N04 | H041 | 178.0° | 180.0° |
| C05 | C07 | C08 | C16 | 177.9° | 179.9° |
| C05 | C07 | C08 | C09 | 178.6° | 179.9° |
| C05 | C07 | C16 | N15 | 2.1° | 0.2° |
| C05 | C07 | C16 | C11 | 178.8° | 180.0° |
| C05 | C07 | C08 | H081 | 1.4° | 0.1° |
| C07 | C05 | N04 | H041 | 1.2° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C16 | N15 | 180.0° | 179.7° |
| C08 | C07 | C16 | C11 | 0.8° | 0.1° |
| C07 | C08 | C09 | N10 | 0.5° | 0.0° |
| C07 | C08 | C09 | H091 | 179.5° | 179.9° |
| C16 | C07 | C08 | C09 | 0.7° | 0.0° |
| C07 | C16 | N15 | C11 | 179.2° | 179.8° |
| C07 | C16 | N15 | C13 | 179.2° | 179.9° |
| C07 | C16 | C11 | N10 | 0.7° | 0.0° |
| C07 | C16 | C11 | N12 | 179.6° | 180.0° |
| C16 | C07 | C08 | H081 | 179.3° | 180.0° |
| C08 | C09 | N10 | H091 | 180.0° | 179.9° |
| C08 | C09 | N10 | C11 | 0.3° | 0.1° |
| C16 | N15 | C13 | O14 | 178.9° | 179.8° |
| C16 | N15 | C13 | N12 | 0.3° | 0.4° |
| N15 | C16 | C11 | N10 | 180.0° | 179.8° |
| N15 | C16 | C11 | N12 | 0.3° | 0.2° |
| C13 | N15 | C16 | C11 | 0.0° | 0.4° |
| N15 | C13 | O14 | N12 | 178.4° | 179.7° |
| N15 | C13 | N12 | C11 | 0.5° | 0.3° |
| N15 | C13 | N12 | H121 | 179.5° | 180.0° |
| N15 | C13 | O14 | H141 | 0.0° | 89.8° |
| C16 | C11 | N12 | C13 | 0.4° | 0.0° |
| C16 | C11 | N10 | C09 | 0.4° | 0.0° |
| C16 | C11 | N10 | N12 | 179.7° | 179.9° |
| C16 | C11 | N12 | H121 | 179.6° | 179.8° |
| O14 | C13 | N12 | C11 | 179.0° | 180.0° |
| O14 | C13 | N12 | H121 | 1.0° | 0.2° |
| C13 | N12 | C11 | N10 | 179.9° | 180.0° |
| C13 | N12 | C11 | H121 | 180.0° | 179.7° |
| N12 | C13 | O14 | H141 | 178.4° | 90.0° |
| C09 | N10 | C11 | N12 | 179.9° | 179.9° |
| N10 | C09 | C08 | H081 | 179.5° | 179.9° |
| C11 | N10 | C09 | H091 | 179.7° | 180.0° |
| N10 | C11 | N12 | H121 | 0.1° | 0.3° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 59.6° | 180.0° |
| H012 | C01 | C02 | H022 | 59.5° | 60.1° |
| H013 | C01 | C02 | H021 | 179.5° | 59.9° |
| H013 | C01 | C02 | H022 | 60.5° | 60.0° |
| H011 | C01 | C02 | H021 | 60.5° | 60.1° |
| H011 | C01 | C02 | H022 | 179.5° | 180.0° |
| H021 | C02 | C03 | H032 | 98.7° | 180.0° |
| H021 | C02 | C03 | H031 | 21.1° | 60.0° |
| H022 | C02 | C03 | H032 | 20.4° | 60.0° |
| H022 | C02 | C03 | H031 | 140.2° | 179.9° |
| H032 | C03 | N04 | H041 | 63.5° | 120.0° |
| H031 | C03 | N04 | H041 | 176.6° | 120.0° |
| H081 | C08 | C09 | H091 | 0.5° | 0.0° |
