WXG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | sing | 1.54Å | 1.54Å | |
| C04 | C03 | sing | 1.55Å | 1.53Å | |
| C05 | N06 | sing | 1.47Å | 1.45Å | |
| C03 | C02 | sing | 1.51Å | 1.47Å | |
| N06 | C02 | sing | 1.34Å | 1.44Å | |
| N06 | C07 | sing | 1.47Å | 1.41Å | |
| C02 | O01 | doub | 1.21Å | 1.16Å | |
| C08 | C07 | sing | 1.53Å | 1.55Å | |
| C08 | S09 | sing | 1.81Å | 1.79Å | |
| S09 | C10 | sing | 1.76Å | 1.80Å | |
| C10 | N11 | doub | 1.33Å | 1.29Å | Aromatic |
| C10 | C18 | sing | 1.41Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.35Å | 1.31Å | Aromatic |
| N17 | C16 | doub | 1.30Å | 1.30Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.29Å | Aromatic |
| C18 | C14 | doub | 1.40Å | 1.35Å | Aromatic |
| C16 | N15 | sing | 1.36Å | 1.34Å | Aromatic |
| C12 | N13 | doub | 1.32Å | 1.27Å | Aromatic |
| C14 | N13 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | N15 | sing | 1.37Å | 1.37Å | Aromatic |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 105.8° | 101.8° |
| C04 | C05 | N06 | 105.6° | 105.5° |
| C05 | C04 | H041 | 110.4° | 111.0° |
| C05 | C04 | H042 | 110.4° | 111.0° |
| C04 | C05 | H052 | 110.4° | 110.2° |
| C04 | C05 | H051 | 110.4° | 110.3° |
| C04 | C03 | C02 | 107.9° | 104.2° |
| C04 | C03 | H031 | 109.9° | 110.5° |
| C04 | C03 | H032 | 109.9° | 110.6° |
| C03 | C04 | H041 | 110.3° | 110.8° |
| C03 | C04 | H042 | 110.4° | 111.1° |
| C05 | N06 | C02 | 112.9° | 111.3° |
| C05 | N06 | C07 | 124.9° | 124.3° |
| N06 | C05 | H052 | 110.4° | 110.3° |
| N06 | C05 | H051 | 110.4° | 110.0° |
| C03 | C02 | N06 | 107.6° | 110.1° |
| C03 | C02 | O01 | 132.0° | 125.0° |
| C02 | C03 | H031 | 109.9° | 110.5° |
| C02 | C03 | H032 | 109.9° | 110.4° |
| C02 | N06 | C07 | 122.0° | 124.4° |
| N06 | C02 | O01 | 120.2° | 124.9° |
| N06 | C07 | C08 | 106.2° | 109.5° |
| N06 | C07 | H072 | 110.3° | 109.5° |
| N06 | C07 | H071 | 110.3° | 109.4° |
| C07 | C08 | S09 | 116.8° | 109.5° |
| C08 | C07 | H072 | 110.3° | 109.5° |
| C08 | C07 | H071 | 110.3° | 109.5° |
| C07 | C08 | H081 | 107.6° | 109.4° |
| C07 | C08 | H082 | 107.6° | 109.5° |
| C08 | S09 | C10 | 103.7° | 100.0° |
| S09 | C08 | H081 | 107.6° | 109.5° |
| S09 | C08 | H082 | 107.6° | 109.5° |
| S09 | C10 | N11 | 124.0° | 120.8° |
| S09 | C10 | C18 | 116.8° | 120.8° |
| N11 | C10 | C18 | 118.9° | 118.4° |
| C10 | N11 | C12 | 120.8° | 121.2° |
| C10 | C18 | N17 | 131.9° | 134.7° |
| C10 | C18 | C14 | 119.1° | 118.2° |
| C18 | N17 | C16 | 107.3° | 109.5° |
| N17 | C18 | C14 | 108.9° | 107.1° |
| N17 | C16 | N15 | 112.1° | 110.0° |
| N17 | C16 | H161 | 124.0° | 125.0° |
| N11 | C12 | N13 | 122.2° | 122.5° |
| N11 | C12 | H121 | 118.9° | 118.8° |
| C18 | C14 | N13 | 117.2° | 119.0° |
| C18 | C14 | N15 | 107.6° | 106.0° |
| C16 | N15 | C14 | 104.1° | 107.5° |
| N15 | C16 | H161 | 123.9° | 125.0° |
| C16 | N15 | H151 | 127.9° | 126.3° |
| C12 | N13 | C14 | 121.6° | 120.7° |
| N13 | C12 | H121 | 118.9° | 118.7° |
| N13 | C14 | N15 | 135.2° | 135.0° |
| C14 | N15 | H151 | 128.0° | 126.2° |
| H031 | C03 | H032 | 109.4° | 110.4° |
| H041 | C04 | H042 | 109.5° | 110.9° |
| H052 | C05 | H051 | 109.5° | 110.4° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H041 | 119.4° | 118.0° |
| C05 | C04 | C03 | H042 | 119.4° | 118.2° |
| C04 | C05 | N06 | H052 | 119.4° | 119.1° |
| C04 | C05 | N06 | H051 | 119.4° | 118.9° |
| C05 | C04 | C03 | C02 | 3.3° | 24.8° |
| C04 | C05 | N06 | C02 | 3.8° | 16.6° |
| C04 | C05 | N06 | C07 | 179.4° | 163.0° |
| C05 | C04 | C03 | H031 | 116.5° | 143.5° |
| C05 | C04 | C03 | H032 | 123.1° | 93.9° |
| C05 | C04 | H041 | H042 | 121.7° | 123.8° |
| C04 | C05 | H052 | H051 | 121.8° | 122.1° |
| C03 | C04 | C05 | N06 | 4.2° | 25.2° |
| C04 | C03 | C02 | H031 | 119.8° | 118.7° |
| C04 | C03 | C02 | H032 | 119.8° | 118.8° |
| C04 | C03 | C02 | N06 | 1.1° | 16.5° |
| C04 | C03 | C02 | O01 | 175.0° | 163.8° |
| C04 | C03 | H031 | H032 | 120.7° | 122.7° |
| C03 | C04 | H041 | H042 | 121.7° | 123.9° |
| C03 | C04 | C05 | H052 | 123.6° | 144.3° |
| C03 | C04 | C05 | H051 | 115.2° | 93.6° |
| C05 | N06 | C02 | C03 | 1.8° | 0.0° |
| C05 | N06 | C02 | C07 | 175.8° | 179.6° |
| C05 | N06 | C02 | O01 | 178.4° | 179.7° |
| C05 | N06 | C07 | C08 | 50.2° | 90.0° |
| N06 | C05 | C04 | H041 | 123.6° | 92.7° |
| N06 | C05 | C04 | H042 | 115.2° | 143.5° |
| N06 | C05 | H052 | H051 | 121.8° | 121.8° |
| C05 | N06 | C07 | H072 | 169.7° | 30.0° |
| C05 | N06 | C07 | H071 | 69.3° | 150.0° |
| C03 | C02 | N06 | O01 | 176.6° | 179.7° |
| C03 | C02 | N06 | C07 | 177.5° | 179.6° |
| C02 | C03 | H031 | H032 | 120.7° | 122.5° |
| C02 | C03 | C04 | H041 | 122.7° | 93.2° |
| C02 | C03 | C04 | H042 | 116.1° | 143.0° |
| C02 | N06 | C07 | C08 | 125.1° | 90.4° |
| N06 | C02 | C03 | H031 | 118.7° | 135.2° |
| N06 | C02 | C03 | H032 | 120.9° | 102.3° |
| C02 | N06 | C05 | H052 | 123.2° | 135.7° |
| C02 | N06 | C05 | H051 | 115.6° | 102.3° |
| C02 | N06 | C07 | H072 | 5.6° | 149.5° |
| C02 | N06 | C07 | H071 | 115.4° | 29.5° |
| C07 | N06 | C02 | O01 | 5.8° | 0.7° |
| N06 | C07 | C08 | H072 | 119.5° | 120.0° |
| N06 | C07 | C08 | H071 | 119.5° | 119.9° |
| N06 | C07 | C08 | S09 | 65.7° | 180.0° |
| C07 | N06 | C05 | H052 | 61.2° | 43.9° |
| C07 | N06 | C05 | H051 | 60.1° | 78.1° |
| N06 | C07 | H072 | H071 | 121.5° | 119.9° |
| N06 | C07 | C08 | H081 | 173.3° | 60.0° |
| N06 | C07 | C08 | H082 | 55.3° | 60.0° |
| O01 | C02 | C03 | H031 | 65.3° | 45.1° |
| O01 | C02 | C03 | H032 | 55.2° | 77.4° |
| C07 | C08 | S09 | H081 | 121.0° | 120.0° |
| C07 | C08 | S09 | H082 | 121.0° | 120.1° |
| C07 | C08 | S09 | C10 | 69.0° | 180.0° |
| C08 | C07 | H072 | H071 | 121.5° | 120.0° |
| C07 | C08 | H081 | H082 | 116.7° | 120.0° |
| C08 | S09 | C10 | N11 | 1.1° | 0.0° |
| C08 | S09 | C10 | C18 | 172.1° | 179.7° |
| S09 | C08 | C07 | H072 | 53.8° | 60.0° |
| S09 | C08 | C07 | H071 | 174.8° | 60.1° |
| S09 | C08 | H081 | H082 | 116.7° | 120.0° |
| S09 | C10 | N11 | C18 | 173.2° | 179.7° |
| S09 | C10 | C18 | N17 | 4.5° | 0.3° |
| S09 | C10 | N11 | C12 | 178.8° | 179.7° |
| S09 | C10 | C18 | C14 | 179.2° | 179.7° |
| C10 | S09 | C08 | H081 | 52.1° | 60.0° |
| C10 | S09 | C08 | H082 | 170.0° | 60.0° |
| N11 | C10 | C18 | N17 | 178.2° | 180.0° |
| N11 | C10 | C18 | C14 | 5.5° | 0.0° |
| C10 | N11 | C12 | N13 | 3.5° | 0.1° |
| C10 | N11 | C12 | H121 | 176.5° | 180.0° |
| C10 | C18 | N17 | C14 | 176.6° | 180.0° |
| C10 | C18 | N17 | C16 | 176.4° | 180.0° |
| C18 | C10 | N11 | C12 | 5.7° | 0.0° |
| C10 | C18 | C14 | N13 | 3.1° | 0.0° |
| C10 | C18 | C14 | N15 | 176.8° | 180.0° |
| C18 | N17 | C16 | N15 | 0.1° | 0.1° |
| N17 | C18 | C14 | N13 | 179.8° | 180.0° |
| N17 | C18 | C14 | N15 | 0.3° | 0.0° |
| C18 | N17 | C16 | H161 | 179.9° | 180.0° |
| C16 | N17 | C18 | C14 | 0.1° | 0.0° |
| N17 | C16 | N15 | H161 | 180.0° | 180.0° |
| N17 | C16 | N15 | C14 | 0.2° | 0.1° |
| N17 | C16 | N15 | H151 | 179.7° | 180.0° |
| N11 | C12 | N13 | H121 | 180.0° | 179.9° |
| N11 | C12 | N13 | C14 | 1.0° | 0.1° |
| C18 | C14 | N15 | C16 | 0.3° | 0.1° |
| C18 | C14 | N13 | C12 | 0.9° | 0.1° |
| C18 | C14 | N13 | N15 | 179.9° | 179.9° |
| C18 | C14 | N15 | H151 | 179.7° | 180.0° |
| C16 | N15 | C14 | N13 | 179.8° | 180.0° |
| C16 | N15 | C14 | H151 | 180.0° | 179.9° |
| C12 | N13 | C14 | N15 | 179.0° | 180.0° |
| C14 | N13 | C12 | H121 | 179.0° | 179.9° |
| N13 | C14 | N15 | H151 | 0.3° | 0.1° |
| C14 | N15 | C16 | H161 | 179.8° | 180.0° |
| H031 | C03 | C04 | H041 | 3.0° | 25.5° |
| H031 | C03 | C04 | H042 | 124.1° | 98.3° |
| H032 | C03 | C04 | H041 | 117.5° | 148.1° |
| H032 | C03 | C04 | H042 | 3.6° | 24.3° |
| H041 | C04 | C05 | H052 | 117.0° | 26.4° |
| H041 | C04 | C05 | H051 | 4.2° | 148.5° |
| H042 | C04 | C05 | H052 | 4.2° | 97.4° |
| H042 | C04 | C05 | H051 | 125.4° | 24.7° |
| H072 | C07 | C08 | H081 | 67.2° | 60.0° |
| H072 | C07 | C08 | H082 | 174.8° | 180.0° |
| H071 | C07 | C08 | H081 | 53.8° | 179.9° |
| H071 | C07 | C08 | H082 | 64.1° | 59.9° |
| H161 | C16 | N15 | H151 | 0.3° | 0.1° |
