WSD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4A | C04 | doub | 1.22Å | 1.25Å | |
| C04 | C4A | sing | 1.42Å | 1.40Å | |
| C04 | N03 | sing | 1.35Å | 1.36Å | |
| C4A | N05 | sing | 1.33Å | 1.36Å | |
| C4A | C8A | doub | 1.42Å | 1.40Å | |
| N05 | C06 | doub | 1.31Å | 1.36Å | |
| N03 | C02 | sing | 1.36Å | 1.36Å | |
| C02 | N02 | sing | 1.37Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.37Å | |
| N01 | C8A | sing | 1.33Å | 1.36Å | |
| C8A | N08 | sing | 1.38Å | 1.34Å | |
| N08 | C07 | sing | 1.47Å | 1.46Å | |
| C07 | C12 | sing | 1.53Å | 1.52Å | |
| C07 | C11 | sing | 1.53Å | 1.53Å | |
| C07 | C06 | sing | 1.51Å | 1.51Å | |
| C06 | C09 | sing | 1.41Å | 1.51Å | |
| C09 | O09 | doub | 1.22Å | 1.23Å | |
| C09 | C10 | sing | 1.51Å | 1.52Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N02 | H022 | sing | 0.97Å | 1.00Å | |
| N08 | H08 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| N03 | H03 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4A | C04 | C4A | 121.5° | 120.9° |
| O4A | C04 | N03 | 118.5° | 120.9° |
| C4A | C04 | N03 | 120.0° | 118.2° |
| C04 | C4A | N05 | 122.8° | 121.5° |
| C04 | C4A | C8A | 118.1° | 118.2° |
| C04 | N03 | C02 | 121.0° | 120.5° |
| C04 | N03 | H03 | 119.5° | 119.7° |
| N05 | C4A | C8A | 119.1° | 120.3° |
| C4A | N05 | C06 | 121.4° | 121.8° |
| C4A | C8A | N01 | 120.2° | 119.9° |
| C4A | C8A | N08 | 120.4° | 118.4° |
| N05 | C06 | C07 | 119.0° | 121.3° |
| N05 | C06 | C09 | 119.4° | 119.4° |
| N03 | C02 | N02 | 120.2° | 118.9° |
| N03 | C02 | N01 | 119.7° | 122.1° |
| C02 | N03 | H03 | 119.5° | 119.7° |
| N02 | C02 | N01 | 120.1° | 118.9° |
| C02 | N02 | H021 | 120.0° | 120.0° |
| C02 | N02 | H022 | 120.0° | 120.0° |
| C02 | N01 | C8A | 121.0° | 121.0° |
| N01 | C8A | N08 | 119.4° | 121.7° |
| C8A | N08 | C07 | 121.3° | 117.3° |
| C8A | N08 | H08 | 106.4° | 121.3° |
| N08 | C07 | C12 | 106.2° | 109.6° |
| N08 | C07 | C11 | 110.9° | 109.6° |
| N08 | C07 | C06 | 107.6° | 109.0° |
| C07 | N08 | H08 | 106.5° | 121.4° |
| C12 | C07 | C11 | 108.5° | 109.5° |
| C12 | C07 | C06 | 112.0° | 109.6° |
| C07 | C12 | H121 | 109.5° | 109.5° |
| C07 | C12 | H122 | 109.5° | 109.5° |
| C07 | C12 | H123 | 109.4° | 109.5° |
| C11 | C07 | C06 | 111.5° | 109.6° |
| C07 | C11 | H111 | 109.5° | 109.5° |
| C07 | C11 | H112 | 109.5° | 109.5° |
| C07 | C11 | H113 | 109.5° | 109.5° |
| C07 | C06 | C09 | 119.5° | 119.4° |
| C06 | C09 | O09 | 119.5° | 120.0° |
| C06 | C09 | C10 | 118.5° | 120.0° |
| O09 | C09 | C10 | 121.7° | 120.0° |
| C09 | C10 | H101 | 109.5° | 109.4° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C10 | H103 | 109.5° | 109.5° |
| H021 | N02 | H022 | 120.0° | 120.0° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4A | C04 | C4A | N03 | 179.2° | 179.8° |
| O4A | C04 | C4A | N05 | 0.5° | 0.4° |
| O4A | C04 | C4A | C8A | 179.5° | 178.7° |
| O4A | C04 | N03 | C02 | 179.3° | 179.5° |
| O4A | C04 | N03 | H03 | 0.7° | 0.4° |
| C04 | C4A | N05 | C8A | 180.0° | 179.1° |
| C04 | C4A | N05 | C06 | 179.3° | 168.5° |
| C4A | C04 | N03 | C02 | 0.1° | 0.3° |
| C04 | C4A | C8A | N01 | 0.5° | 1.4° |
| C04 | C4A | C8A | N08 | 179.4° | 178.2° |
| C4A | C04 | N03 | H03 | 179.9° | 179.8° |
| N03 | C04 | C4A | N05 | 179.7° | 179.9° |
| N03 | C04 | C4A | C8A | 0.4° | 1.1° |
| C04 | N03 | C02 | H03 | 180.0° | 179.9° |
| C04 | N03 | C02 | N02 | 179.3° | 179.7° |
| C04 | N03 | C02 | N01 | 1.0° | 0.3° |
| N05 | C4A | C8A | N01 | 179.5° | 179.5° |
| N05 | C4A | C8A | N08 | 0.5° | 0.9° |
| C4A | N05 | C06 | C07 | 19.3° | 2.7° |
| C4A | N05 | C06 | C09 | 176.9° | 177.3° |
| C8A | C4A | N05 | C06 | 0.6° | 12.4° |
| C4A | C8A | N01 | C02 | 1.6° | 0.9° |
| C4A | C8A | N01 | N08 | 179.0° | 179.5° |
| C4A | C8A | N08 | C07 | 20.7° | 28.6° |
| C4A | C8A | N08 | H08 | 100.9° | 151.4° |
| N05 | C06 | C07 | N08 | 35.5° | 27.6° |
| N05 | C06 | C07 | C12 | 151.9° | 147.5° |
| N05 | C06 | C07 | C11 | 86.3° | 92.3° |
| N05 | C06 | C07 | C09 | 163.7° | 179.9° |
| N05 | C06 | C09 | O09 | 165.6° | 173.9° |
| N05 | C06 | C09 | C10 | 19.7° | 6.1° |
| N03 | C02 | N02 | N01 | 179.7° | 179.9° |
| N03 | C02 | N01 | C8A | 1.9° | 0.0° |
| N03 | C02 | N02 | H021 | 179.6° | 0.0° |
| N03 | C02 | N02 | H022 | 0.4° | 180.0° |
| N02 | C02 | N01 | C8A | 178.4° | 180.0° |
| C02 | N02 | H021 | H022 | 180.0° | 180.0° |
| N02 | C02 | N03 | H03 | 0.7° | 0.4° |
| C02 | N01 | C8A | N08 | 179.4° | 178.6° |
| N01 | C02 | N02 | H021 | 0.0° | 180.0° |
| N01 | C02 | N02 | H022 | 180.0° | 0.0° |
| N01 | C02 | N03 | H03 | 179.0° | 179.7° |
| N01 | C8A | N08 | C07 | 158.3° | 151.9° |
| N01 | C8A | N08 | H08 | 80.1° | 28.1° |
| C8A | N08 | C07 | H08 | 121.6° | 180.0° |
| C8A | N08 | C07 | C12 | 156.6° | 159.5° |
| C8A | N08 | C07 | C11 | 85.7° | 80.3° |
| C8A | N08 | C07 | C06 | 36.5° | 39.6° |
| N08 | C07 | C12 | C11 | 119.3° | 120.2° |
| N08 | C07 | C12 | C06 | 117.2° | 119.5° |
| N08 | C07 | C11 | C06 | 119.8° | 119.5° |
| N08 | C07 | C06 | C09 | 160.8° | 152.3° |
| N08 | C07 | C12 | H121 | 180.0° | 49.5° |
| N08 | C07 | C12 | H122 | 60.0° | 169.6° |
| N08 | C07 | C12 | H123 | 60.0° | 70.5° |
| N08 | C07 | C11 | H111 | 180.0° | 60.0° |
| N08 | C07 | C11 | H112 | 60.0° | 180.0° |
| N08 | C07 | C11 | H113 | 60.0° | 60.0° |
| C12 | C07 | C11 | C06 | 123.8° | 120.3° |
| C12 | C07 | C06 | C09 | 44.4° | 32.5° |
| C12 | C07 | N08 | H08 | 35.0° | 20.5° |
| C07 | C12 | H121 | H122 | 120.0° | 120.1° |
| C07 | C12 | H121 | H123 | 120.0° | 120.0° |
| C07 | C12 | H122 | H123 | 120.0° | 120.0° |
| C12 | C07 | C11 | H111 | 63.7° | 179.8° |
| C12 | C07 | C11 | H112 | 56.3° | 59.8° |
| C12 | C07 | C11 | H113 | 176.3° | 60.2° |
| C11 | C07 | C06 | C09 | 77.4° | 87.8° |
| C11 | C07 | N08 | H08 | 152.7° | 99.7° |
| C11 | C07 | C12 | H121 | 60.7° | 70.7° |
| C11 | C07 | C12 | H122 | 179.3° | 49.4° |
| C11 | C07 | C12 | H123 | 59.3° | 169.3° |
| C07 | C11 | H111 | H112 | 120.0° | 120.0° |
| C07 | C11 | H111 | H113 | 120.0° | 120.0° |
| C07 | C11 | H112 | H113 | 120.0° | 120.0° |
| C07 | C06 | C09 | O09 | 2.0° | 6.1° |
| C07 | C06 | C09 | C10 | 176.7° | 173.9° |
| C06 | C07 | N08 | H08 | 85.1° | 140.4° |
| C06 | C07 | C12 | H121 | 62.8° | 169.0° |
| C06 | C07 | C12 | H122 | 57.2° | 70.9° |
| C06 | C07 | C12 | H123 | 177.2° | 49.0° |
| C06 | C07 | C11 | H111 | 60.2° | 59.5° |
| C06 | C07 | C11 | H112 | 179.9° | 60.5° |
| C06 | C07 | C11 | H113 | 59.9° | 179.5° |
| C06 | C09 | O09 | C10 | 174.5° | 180.0° |
| C06 | C09 | C10 | H101 | 174.6° | 0.0° |
| C06 | C09 | C10 | H102 | 65.5° | 120.0° |
| C06 | C09 | C10 | H103 | 54.6° | 120.0° |
| O09 | C09 | C10 | H101 | 0.0° | 180.0° |
| O09 | C09 | C10 | H102 | 120.0° | 60.0° |
| O09 | C09 | C10 | H103 | 120.0° | 60.0° |
| C09 | C10 | H101 | H102 | 120.0° | 120.0° |
| C09 | C10 | H101 | H103 | 120.0° | 120.0° |
| C09 | C10 | H102 | H103 | 120.0° | 120.1° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
