TWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | S01 | sing | 1.81Å | 1.92Å | |
| C02 | C03 | sing | 1.53Å | 1.68Å | |
| S09 | C10 | sing | 1.84Å | 1.82Å | |
| S09 | C03 | sing | 1.83Å | 1.73Å | |
| O13 | C12 | doub | 1.21Å | 1.25Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C11 | N15 | sing | 1.48Å | 1.47Å | |
| C12 | O14 | sing | 1.34Å | 1.27Å | |
| C03 | N15 | sing | 1.48Å | 1.38Å | |
| C03 | C04 | sing | 1.51Å | 1.36Å | |
| O05 | C04 | sing | 1.34Å | 1.35Å | |
| O05 | C06 | sing | 1.45Å | 1.44Å | |
| C04 | O08 | doub | 1.21Å | 1.21Å | |
| C06 | C07 | sing | 1.53Å | 1.49Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| S01 | H011 | sing | 1.34Å | 1.30Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å | |
| N15 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S01 | C02 | C03 | 118.6° | 109.5° |
| C02 | S01 | H011 | 102.0° | 103.0° |
| S01 | C02 | H021 | 107.2° | 109.5° |
| S01 | C02 | H022 | 107.1° | 109.5° |
| C02 | C03 | S09 | 101.6° | 110.4° |
| C02 | C03 | N15 | 99.5° | 110.4° |
| C02 | C03 | C04 | 99.0° | 110.4° |
| C03 | C02 | H021 | 107.1° | 109.4° |
| C03 | C02 | H022 | 107.2° | 109.4° |
| C10 | S09 | C03 | 92.4° | 96.3° |
| S09 | C10 | C11 | 103.1° | 101.0° |
| S09 | C10 | H101 | 111.0° | 111.1° |
| S09 | C10 | H102 | 111.1° | 111.1° |
| S09 | C03 | N15 | 112.6° | 104.6° |
| S09 | C03 | C04 | 119.5° | 110.5° |
| O13 | C12 | C11 | 120.2° | 120.0° |
| O13 | C12 | O14 | 125.5° | 120.0° |
| C10 | C11 | C12 | 110.4° | 109.9° |
| C10 | C11 | N15 | 107.0° | 107.3° |
| C10 | C11 | H111 | 107.6° | 109.9° |
| C11 | C10 | H101 | 111.0° | 111.1° |
| C11 | C10 | H102 | 111.1° | 111.1° |
| C12 | C11 | N15 | 115.7° | 109.9° |
| C11 | C12 | O14 | 114.3° | 120.0° |
| C12 | C11 | H111 | 107.4° | 109.9° |
| C11 | N15 | C03 | 112.9° | 110.9° |
| N15 | C11 | H111 | 108.4° | 109.9° |
| C11 | N15 | H2 | 108.6° | 111.0° |
| C12 | O14 | H1 | 109.5° | 117.0° |
| N15 | C03 | C04 | 119.0° | 110.4° |
| C03 | N15 | H2 | 108.6° | 111.0° |
| C03 | C04 | O05 | 119.8° | 120.0° |
| C03 | C04 | O08 | 121.3° | 120.0° |
| C04 | O05 | C06 | 117.8° | 117.0° |
| O05 | C04 | O08 | 118.3° | 120.0° |
| O05 | C06 | C07 | 107.1° | 109.5° |
| O05 | C06 | H061 | 110.1° | 109.4° |
| O05 | C06 | H062 | 110.1° | 109.5° |
| C07 | C06 | H061 | 110.1° | 109.5° |
| C07 | C06 | H062 | 110.0° | 109.5° |
| C06 | C07 | H072 | 109.5° | 109.5° |
| C06 | C07 | H071 | 109.5° | 109.5° |
| C06 | C07 | H073 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 111.0° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.4° | 109.4° |
| H072 | C07 | H073 | 109.5° | 109.4° |
| H071 | C07 | H073 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C02 | C03 | H021 | 121.3° | 120.0° |
| S01 | C02 | C03 | H022 | 121.3° | 120.0° |
| S01 | C02 | C03 | S09 | 176.1° | 64.9° |
| S01 | C02 | C03 | N15 | 60.6° | 180.0° |
| S01 | C02 | C03 | C04 | 61.1° | 57.6° |
| S01 | C02 | H021 | H022 | 115.9° | 120.0° |
| C02 | C03 | S09 | C10 | 118.6° | 115.7° |
| C02 | C03 | S09 | N15 | 105.5° | 118.8° |
| C02 | C03 | S09 | C04 | 107.5° | 122.4° |
| C02 | C03 | N15 | C11 | 99.4° | 89.3° |
| C02 | C03 | N15 | C04 | 106.0° | 122.4° |
| C02 | C03 | C04 | O05 | 51.8° | 54.3° |
| C02 | C03 | C04 | O08 | 137.6° | 125.7° |
| C03 | C02 | S01 | H011 | 180.0° | 180.0° |
| C03 | C02 | H021 | H022 | 115.9° | 120.0° |
| C02 | C03 | N15 | H2 | 21.1° | 34.6° |
| S09 | C10 | C11 | H101 | 118.9° | 117.9° |
| S09 | C10 | C11 | H102 | 119.0° | 118.0° |
| S09 | C10 | C11 | C12 | 162.2° | 160.8° |
| S09 | C10 | C11 | N15 | 35.5° | 41.4° |
| C10 | S09 | C03 | N15 | 13.0° | 3.1° |
| C10 | S09 | C03 | C04 | 134.0° | 121.9° |
| S09 | C10 | C11 | H111 | 80.9° | 78.1° |
| S09 | C10 | H101 | H102 | 123.0° | 124.2° |
| C03 | S09 | C10 | C11 | 27.7° | 21.5° |
| S09 | C03 | N15 | C11 | 7.5° | 29.5° |
| S09 | C03 | N15 | C04 | 147.2° | 118.9° |
| S09 | C03 | C04 | O05 | 57.1° | 68.2° |
| S09 | C03 | C04 | O08 | 113.5° | 111.8° |
| C03 | S09 | C10 | H101 | 146.6° | 96.5° |
| C03 | S09 | C10 | H102 | 91.3° | 139.4° |
| S09 | C03 | C02 | H021 | 54.8° | 175.2° |
| S09 | C03 | C02 | H022 | 62.6° | 55.1° |
| S09 | C03 | N15 | H2 | 128.0° | 153.4° |
| O13 | C12 | C11 | C10 | 83.1° | 117.9° |
| O13 | C12 | C11 | O14 | 179.8° | 180.0° |
| O13 | C12 | C11 | N15 | 155.2° | 0.0° |
| O13 | C12 | C11 | H111 | 33.9° | 121.0° |
| O13 | C12 | O14 | H1 | 0.0° | 0.0° |
| C10 | C11 | C12 | N15 | 121.7° | 117.9° |
| C10 | C11 | C12 | H111 | 117.1° | 121.1° |
| C10 | C11 | N15 | H111 | 115.9° | 119.5° |
| C10 | C11 | C12 | O14 | 97.0° | 62.1° |
| C10 | C11 | N15 | C03 | 29.0° | 48.5° |
| C11 | C10 | H101 | H102 | 123.0° | 124.2° |
| C10 | C11 | N15 | H2 | 149.5° | 172.4° |
| C12 | C11 | N15 | H111 | 120.7° | 121.0° |
| C12 | C11 | N15 | C03 | 152.5° | 168.0° |
| C12 | C11 | C10 | H101 | 78.9° | 42.9° |
| C12 | C11 | C10 | H102 | 43.2° | 81.2° |
| C11 | C12 | O14 | H1 | 179.8° | 180.0° |
| C12 | C11 | N15 | H2 | 87.0° | 68.1° |
| N15 | C11 | C12 | O14 | 24.7° | 180.0° |
| C11 | N15 | C03 | H2 | 120.5° | 123.9° |
| C11 | N15 | C03 | C04 | 154.6° | 148.4° |
| N15 | C11 | C10 | H101 | 154.4° | 76.6° |
| N15 | C11 | C10 | H102 | 83.5° | 159.3° |
| O14 | C12 | C11 | H111 | 145.9° | 59.0° |
| N15 | C03 | C04 | O05 | 158.1° | 176.7° |
| N15 | C03 | C04 | O08 | 31.4° | 3.3° |
| C03 | N15 | C11 | H111 | 86.9° | 71.0° |
| N15 | C03 | C02 | H021 | 60.7° | 60.0° |
| N15 | C03 | C02 | H022 | 178.2° | 60.0° |
| C03 | C04 | O05 | O08 | 170.9° | 180.0° |
| C03 | C04 | O05 | C06 | 155.4° | 180.0° |
| C04 | C03 | C02 | H021 | 177.6° | 62.4° |
| C04 | C03 | C02 | H022 | 60.2° | 177.6° |
| C04 | C03 | N15 | H2 | 84.8° | 87.8° |
| C04 | O05 | C06 | C07 | 97.9° | 180.0° |
| C04 | O05 | C06 | H061 | 21.8° | 60.0° |
| C04 | O05 | C06 | H062 | 142.5° | 59.9° |
| C06 | O05 | C04 | O08 | 15.5° | 0.0° |
| O05 | C06 | C07 | H061 | 119.6° | 120.0° |
| O05 | C06 | C07 | H062 | 119.6° | 120.0° |
| O05 | C06 | H061 | H062 | 121.1° | 119.9° |
| O05 | C06 | C07 | H072 | 180.0° | 180.0° |
| O05 | C06 | C07 | H071 | 60.0° | 60.1° |
| O05 | C06 | C07 | H073 | 60.0° | 60.0° |
| C07 | C06 | H061 | H062 | 121.1° | 120.1° |
| C06 | C07 | H072 | H071 | 120.0° | 120.0° |
| C06 | C07 | H072 | H073 | 120.0° | 120.0° |
| C06 | C07 | H071 | H073 | 120.0° | 120.1° |
| H111 | C11 | C10 | H101 | 38.1° | 163.9° |
| H111 | C11 | C10 | H102 | 160.1° | 39.8° |
| H111 | C11 | N15 | H2 | 33.7° | 52.8° |
| H011 | S01 | C02 | H021 | 58.7° | 60.0° |
| H011 | S01 | C02 | H022 | 58.7° | 60.0° |
| H061 | C06 | C07 | H072 | 60.4° | 60.0° |
| H061 | C06 | C07 | H071 | 179.6° | 180.0° |
| H061 | C06 | C07 | H073 | 59.6° | 59.9° |
| H062 | C06 | C07 | H072 | 60.3° | 60.0° |
| H062 | C06 | C07 | H071 | 59.6° | 60.0° |
| H062 | C06 | C07 | H073 | 179.6° | 179.9° |
| H072 | C07 | H071 | H073 | 120.0° | 119.9° |
