W8A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S03 | C04 | sing | 1.81Å | 1.79Å | |
| S03 | C02 | sing | 1.81Å | 1.86Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| O09 | C08 | doub | 1.21Å | 1.16Å | |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C02 | C08 | sing | 1.51Å | 1.52Å | |
| C08 | N10 | sing | 1.35Å | 1.39Å | |
| C05 | O06 | doub | 1.21Å | 1.21Å | |
| C05 | O07 | sing | 1.34Å | 1.29Å | |
| N10 | C11 | sing | 1.47Å | 1.42Å | |
| N10 | C14 | sing | 1.34Å | 1.42Å | |
| C11 | C12 | sing | 1.54Å | 1.49Å | |
| O15 | C14 | doub | 1.22Å | 1.15Å | |
| C14 | N13 | sing | 1.34Å | 1.41Å | |
| C12 | N13 | sing | 1.47Å | 1.43Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| O07 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | S03 | C02 | 114.4° | 103.0° |
| S03 | C04 | C05 | 113.9° | 109.5° |
| S03 | C04 | H041 | 108.3° | 109.5° |
| S03 | C04 | H042 | 108.4° | 109.5° |
| S03 | C02 | C01 | 112.3° | 109.5° |
| S03 | C02 | C08 | 110.7° | 109.5° |
| S03 | C02 | H021 | 103.1° | 109.5° |
| C01 | C02 | C08 | 117.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 105.9° | 109.5° |
| O09 | C08 | C02 | 127.3° | 120.0° |
| O09 | C08 | N10 | 112.3° | 120.0° |
| C04 | C05 | O06 | 104.7° | 120.0° |
| C04 | C05 | O07 | 132.2° | 120.0° |
| C05 | C04 | H041 | 108.4° | 109.5° |
| C05 | C04 | H042 | 108.3° | 109.5° |
| C02 | C08 | N10 | 120.1° | 120.0° |
| C08 | C02 | H021 | 106.1° | 109.5° |
| C08 | N10 | C11 | 126.0° | 125.4° |
| C08 | N10 | C14 | 124.1° | 125.4° |
| O06 | C05 | O07 | 122.9° | 120.0° |
| C05 | O07 | H1 | 109.5° | 117.0° |
| C11 | N10 | C14 | 109.8° | 109.2° |
| N10 | C11 | C12 | 105.7° | 103.9° |
| N10 | C11 | H111 | 110.4° | 110.6° |
| N10 | C11 | H112 | 110.4° | 110.7° |
| N10 | C14 | O15 | 125.1° | 123.0° |
| N10 | C14 | N13 | 108.6° | 113.9° |
| C11 | C12 | N13 | 107.1° | 103.8° |
| C12 | C11 | H111 | 110.4° | 110.5° |
| C12 | C11 | H112 | 110.4° | 110.5° |
| C11 | C12 | H122 | 110.1° | 110.5° |
| C11 | C12 | H121 | 110.1° | 110.6° |
| O15 | C14 | N13 | 126.2° | 123.1° |
| C14 | N13 | C12 | 108.8° | 109.2° |
| C14 | N13 | H131 | 125.6° | 125.4° |
| N13 | C12 | H122 | 110.1° | 110.6° |
| N13 | C12 | H121 | 110.0° | 110.5° |
| C12 | N13 | H131 | 125.6° | 125.4° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 110.5° |
| H122 | C12 | H121 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | S03 | C02 | C01 | 140.9° | 65.0° |
| S03 | C04 | C05 | H041 | 120.7° | 120.0° |
| S03 | C04 | C05 | H042 | 120.7° | 120.0° |
| C04 | S03 | C02 | C08 | 85.8° | 175.0° |
| S03 | C04 | C05 | O06 | 154.2° | 0.0° |
| S03 | C04 | C05 | O07 | 32.0° | 180.0° |
| C04 | S03 | C02 | H021 | 27.3° | 55.0° |
| S03 | C04 | H041 | H042 | 118.0° | 120.0° |
| S03 | C02 | C01 | C08 | 130.0° | 120.0° |
| S03 | C02 | C01 | H021 | 111.8° | 120.0° |
| S03 | C02 | C08 | O09 | 51.5° | 20.0° |
| C02 | S03 | C04 | C05 | 58.8° | 180.0° |
| S03 | C02 | C08 | H021 | 111.2° | 120.0° |
| S03 | C02 | C08 | N10 | 121.9° | 160.0° |
| S03 | C02 | C01 | H013 | 180.0° | 180.0° |
| S03 | C02 | C01 | H012 | 60.0° | 60.0° |
| S03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C02 | S03 | C04 | H041 | 61.8° | 60.0° |
| C02 | S03 | C04 | H042 | 179.5° | 60.0° |
| C01 | C02 | C08 | O09 | 79.2° | 100.0° |
| C01 | C02 | C08 | H021 | 118.1° | 120.0° |
| C01 | C02 | C08 | N10 | 107.3° | 80.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O09 | C08 | C02 | N10 | 173.5° | 180.0° |
| O09 | C08 | N10 | C11 | 2.6° | 0.0° |
| O09 | C08 | N10 | C14 | 178.1° | 180.0° |
| O09 | C08 | C02 | H021 | 162.7° | 140.0° |
| C04 | C05 | O06 | O07 | 174.5° | 180.0° |
| C05 | C04 | H041 | H042 | 117.9° | 120.0° |
| C04 | C05 | O07 | H1 | 172.8° | 180.0° |
| C02 | C08 | N10 | C11 | 177.0° | 180.0° |
| C02 | C08 | N10 | C14 | 7.5° | 0.0° |
| C08 | C02 | C01 | H013 | 50.0° | 60.0° |
| C08 | C02 | C01 | H012 | 170.0° | 180.0° |
| C08 | C02 | C01 | H011 | 70.0° | 60.0° |
| C08 | N10 | C11 | C14 | 176.1° | 180.0° |
| C08 | N10 | C11 | C12 | 177.8° | 180.0° |
| C08 | N10 | C14 | O15 | 0.7° | 0.1° |
| C08 | N10 | C14 | N13 | 177.5° | 180.0° |
| N10 | C08 | C02 | H021 | 10.8° | 40.0° |
| C08 | N10 | C11 | H111 | 58.3° | 61.4° |
| C08 | N10 | C11 | H112 | 62.8° | 61.4° |
| O06 | C05 | C04 | H041 | 85.1° | 120.0° |
| O06 | C05 | C04 | H042 | 33.5° | 120.0° |
| O06 | C05 | O07 | H1 | 0.0° | 0.0° |
| O07 | C05 | C04 | H041 | 88.6° | 60.0° |
| O07 | C05 | C04 | H042 | 152.7° | 60.0° |
| N10 | C11 | C12 | H111 | 119.4° | 118.6° |
| N10 | C11 | C12 | H112 | 119.4° | 118.8° |
| C11 | N10 | C14 | O15 | 176.9° | 180.0° |
| C11 | N10 | C14 | N13 | 1.3° | 0.0° |
| N10 | C11 | C12 | N13 | 1.5° | 0.0° |
| N10 | C11 | H111 | H112 | 121.8° | 122.9° |
| N10 | C11 | C12 | H122 | 121.1° | 118.6° |
| N10 | C11 | C12 | H121 | 118.1° | 118.6° |
| C14 | N10 | C11 | C12 | 1.7° | 0.0° |
| N10 | C14 | O15 | N13 | 177.9° | 180.0° |
| N10 | C14 | N13 | C12 | 0.3° | 0.0° |
| C14 | N10 | C11 | H111 | 117.7° | 118.6° |
| C14 | N10 | C11 | H112 | 121.1° | 118.6° |
| N10 | C14 | N13 | H131 | 179.7° | 180.0° |
| C11 | C12 | N13 | C14 | 0.7° | 0.0° |
| C11 | C12 | N13 | H122 | 119.7° | 118.6° |
| C11 | C12 | N13 | H121 | 119.6° | 118.6° |
| C12 | C11 | H111 | H112 | 121.7° | 122.7° |
| C11 | C12 | H122 | H121 | 121.1° | 122.8° |
| C11 | C12 | N13 | H131 | 179.3° | 180.0° |
| O15 | C14 | N13 | C12 | 177.9° | 180.0° |
| O15 | C14 | N13 | H131 | 2.2° | 0.0° |
| C14 | N13 | C12 | H131 | 180.0° | 180.0° |
| C14 | N13 | C12 | H122 | 120.4° | 118.6° |
| C14 | N13 | C12 | H121 | 118.9° | 118.6° |
| N13 | C12 | C11 | H111 | 118.0° | 118.6° |
| N13 | C12 | C11 | H112 | 120.9° | 118.8° |
| N13 | C12 | H122 | H121 | 121.1° | 122.8° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 68.2° | 60.0° |
| H012 | C01 | C02 | H021 | 51.8° | 60.0° |
| H011 | C01 | C02 | H021 | 171.8° | 180.0° |
| H111 | C11 | C12 | H122 | 1.7° | 122.8° |
| H111 | C11 | C12 | H121 | 122.4° | 0.0° |
| H112 | C11 | C12 | H122 | 119.5° | 0.2° |
| H112 | C11 | C12 | H121 | 1.3° | 122.7° |
| H122 | C12 | N13 | H131 | 59.7° | 61.4° |
| H121 | C12 | N13 | H131 | 61.1° | 61.4° |
