T2H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | O03 | sing | 1.43Å | 1.40Å | |
| O03 | C04 | sing | 1.36Å | 1.41Å | |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C10 | sing | 1.48Å | 1.40Å | |
| C10 | N11 | doub | 1.30Å | 1.33Å | Aromatic |
| C10 | S14 | sing | 1.76Å | 1.73Å | Aromatic |
| N11 | N12 | sing | 1.26Å | 1.37Å | Aromatic |
| S14 | C13 | sing | 1.76Å | 1.73Å | Aromatic |
| N12 | C13 | doub | 1.30Å | 1.32Å | Aromatic |
| C13 | N15 | sing | 1.39Å | 1.45Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 107.3° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C01 | C02 | H4 | 110.0° | 109.5° |
| C01 | C02 | H5 | 110.0° | 109.5° |
| C02 | O03 | C04 | 116.2° | 117.0° |
| O03 | C02 | H4 | 110.0° | 109.4° |
| O03 | C02 | H5 | 110.0° | 109.4° |
| O03 | C04 | C05 | 117.7° | 119.9° |
| O03 | C04 | C09 | 122.2° | 120.0° |
| C04 | C05 | C06 | 120.2° | 120.2° |
| C05 | C04 | C09 | 120.1° | 120.1° |
| C04 | C05 | H6 | 119.9° | 119.9° |
| C05 | C06 | C07 | 119.5° | 120.2° |
| C06 | C05 | H6 | 119.9° | 119.9° |
| C05 | C06 | H7 | 120.2° | 119.9° |
| C04 | C09 | C08 | 120.1° | 119.8° |
| C04 | C09 | H9 | 120.0° | 120.1° |
| C06 | C07 | C08 | 121.5° | 120.0° |
| C07 | C06 | H7 | 120.3° | 119.9° |
| C06 | C07 | H8 | 119.3° | 120.0° |
| C09 | C08 | C07 | 118.6° | 119.8° |
| C09 | C08 | C10 | 123.7° | 120.1° |
| C08 | C09 | H9 | 120.0° | 120.1° |
| C07 | C08 | C10 | 117.7° | 120.1° |
| C08 | C07 | H8 | 119.2° | 120.0° |
| C08 | C10 | N11 | 125.9° | 126.0° |
| C08 | C10 | S14 | 129.7° | 126.1° |
| N11 | C10 | S14 | 104.4° | 107.9° |
| C10 | N11 | N12 | 117.8° | 117.7° |
| C10 | S14 | C13 | 95.9° | 88.9° |
| N11 | N12 | C13 | 116.3° | 117.6° |
| S14 | C13 | N12 | 105.6° | 107.8° |
| S14 | C13 | N15 | 128.3° | 126.1° |
| N12 | C13 | N15 | 126.1° | 126.1° |
| C13 | N15 | H10 | 109.5° | 120.0° |
| C13 | N15 | H11 | 109.5° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H10 | N15 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | H4 | 119.7° | 120.0° |
| C01 | C02 | O03 | H5 | 119.6° | 120.0° |
| C01 | C02 | O03 | C04 | 173.3° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | H4 | H5 | 121.0° | 120.1° |
| C02 | O03 | C04 | C05 | 138.9° | 0.3° |
| C02 | O03 | C04 | C09 | 42.0° | 180.0° |
| O03 | C02 | C01 | H1 | 180.0° | 60.0° |
| O03 | C02 | C01 | H2 | 60.0° | 60.0° |
| O03 | C02 | C01 | H3 | 60.0° | 180.0° |
| O03 | C02 | H4 | H5 | 121.0° | 119.9° |
| O03 | C04 | C05 | C09 | 179.1° | 179.7° |
| O03 | C04 | C05 | C06 | 179.6° | 179.7° |
| O03 | C04 | C09 | C08 | 179.9° | 179.8° |
| C04 | O03 | C02 | H4 | 67.0° | 59.9° |
| C04 | O03 | C02 | H5 | 53.7° | 60.0° |
| O03 | C04 | C05 | H6 | 0.3° | 0.3° |
| O03 | C04 | C09 | H9 | 0.1° | 0.3° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C04 | C09 | C08 | 0.8° | 0.0° |
| C04 | C05 | C06 | H7 | 179.9° | 180.0° |
| C05 | C04 | C09 | H9 | 179.2° | 180.0° |
| C06 | C05 | C04 | C09 | 0.5° | 0.0° |
| C05 | C06 | C07 | H7 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.5° | 0.0° |
| C05 | C06 | C07 | H8 | 179.4° | 179.9° |
| C04 | C09 | C08 | H9 | 180.0° | 180.0° |
| C04 | C09 | C08 | C07 | 0.4° | 0.1° |
| C04 | C09 | C08 | C10 | 179.5° | 180.0° |
| C09 | C04 | C05 | H6 | 179.5° | 180.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.1° |
| C06 | C07 | C08 | H8 | 180.0° | 179.9° |
| C06 | C07 | C08 | C10 | 178.9° | 180.0° |
| C07 | C06 | C05 | H6 | 179.9° | 180.0° |
| C09 | C08 | C07 | C10 | 179.2° | 179.9° |
| C09 | C08 | C10 | N11 | 173.9° | 0.1° |
| C09 | C08 | C10 | S14 | 8.2° | 179.7° |
| C09 | C08 | C07 | H8 | 179.7° | 180.0° |
| C07 | C08 | C10 | N11 | 7.0° | 180.0° |
| C07 | C08 | C10 | S14 | 171.0° | 0.4° |
| C08 | C07 | C06 | H7 | 179.5° | 180.0° |
| C07 | C08 | C09 | H9 | 179.6° | 180.0° |
| C08 | C10 | N11 | S14 | 178.4° | 179.7° |
| C08 | C10 | N11 | N12 | 178.5° | 179.7° |
| C08 | C10 | S14 | C13 | 178.7° | 179.7° |
| C10 | C08 | C07 | H8 | 1.1° | 0.1° |
| C10 | C08 | C09 | H9 | 0.5° | 0.0° |
| N11 | C10 | S14 | C13 | 0.4° | 0.0° |
| C10 | N11 | N12 | C13 | 0.4° | 0.0° |
| S14 | C10 | N11 | N12 | 0.1° | 0.0° |
| C10 | S14 | C13 | N12 | 0.6° | 0.0° |
| C10 | S14 | C13 | N15 | 179.7° | 179.9° |
| N11 | N12 | C13 | S14 | 0.7° | 0.0° |
| N11 | N12 | C13 | N15 | 179.6° | 179.9° |
| S14 | C13 | N12 | N15 | 179.7° | 179.9° |
| S14 | C13 | N15 | H10 | 0.0° | 180.0° |
| S14 | C13 | N15 | H11 | 120.0° | 0.1° |
| N12 | C13 | N15 | H10 | 179.7° | 0.1° |
| N12 | C13 | N15 | H11 | 60.3° | 179.9° |
| C13 | N15 | H10 | H11 | 120.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 60.3° | 59.9° |
| H1 | C01 | C02 | H5 | 60.3° | 180.0° |
| H2 | C01 | C02 | H4 | 59.7° | 180.0° |
| H2 | C01 | C02 | H5 | 179.7° | 59.9° |
| H3 | C01 | C02 | H4 | 179.7° | 60.0° |
| H3 | C01 | C02 | H5 | 59.6° | 60.0° |
| H6 | C05 | C06 | H7 | 0.1° | 0.0° |
| H7 | C06 | C07 | H8 | 0.6° | 0.1° |
