T3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C13 | doub | 1.21Å | 1.26Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O14 | sing | 1.34Å | 1.26Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O11 | sing | 1.43Å | 1.41Å | |
| O11 | C08 | sing | 1.36Å | 1.40Å | |
| C08 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | N04 | sing | 1.40Å | 1.46Å | |
| C05 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| N04 | C02 | sing | 1.35Å | 1.46Å | |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | O03 | doub | 1.21Å | 1.19Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N04 | H10 | sing | 0.97Å | 1.00Å | |
| O14 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C13 | O14 | 119.5° | 120.0° |
| O15 | C13 | C12 | 119.9° | 120.0° |
| C06 | C07 | C08 | 119.8° | 120.1° |
| C07 | C06 | C05 | 120.2° | 120.0° |
| C07 | C06 | H5 | 119.9° | 120.1° |
| C06 | C07 | H6 | 120.1° | 120.0° |
| C07 | C08 | O11 | 119.3° | 120.0° |
| C07 | C08 | C09 | 120.4° | 120.0° |
| C08 | C07 | H6 | 120.1° | 120.0° |
| O14 | C13 | C12 | 120.7° | 120.0° |
| C13 | O14 | H11 | 109.5° | 117.0° |
| C13 | C12 | O11 | 106.7° | 109.5° |
| C13 | C12 | H8 | 110.1° | 109.5° |
| C13 | C12 | H9 | 110.2° | 109.4° |
| C06 | C05 | N04 | 119.8° | 120.1° |
| C06 | C05 | C10 | 119.7° | 120.0° |
| C05 | C06 | H5 | 119.9° | 120.0° |
| C12 | O11 | C08 | 116.5° | 117.0° |
| O11 | C12 | H8 | 110.2° | 109.5° |
| O11 | C12 | H9 | 110.1° | 109.5° |
| O11 | C08 | C09 | 120.3° | 120.0° |
| C08 | C09 | C10 | 119.6° | 120.0° |
| C08 | C09 | H7 | 120.2° | 120.0° |
| N04 | C05 | C10 | 120.4° | 120.0° |
| C05 | N04 | C02 | 122.8° | 119.9° |
| C05 | N04 | H10 | 118.6° | 120.0° |
| C05 | C10 | C09 | 120.3° | 120.0° |
| C05 | C10 | H1 | 119.8° | 120.0° |
| N04 | C02 | C01 | 119.4° | 119.9° |
| N04 | C02 | O03 | 121.2° | 120.0° |
| C02 | N04 | H10 | 118.6° | 120.1° |
| C09 | C10 | H1 | 119.8° | 120.0° |
| C10 | C09 | H7 | 120.2° | 120.0° |
| C01 | C02 | O03 | 119.3° | 120.1° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C13 | O14 | C12 | 179.9° | 180.0° |
| O15 | C13 | C12 | O11 | 11.1° | 0.0° |
| O15 | C13 | C12 | H8 | 108.5° | 120.0° |
| O15 | C13 | C12 | H9 | 130.7° | 120.0° |
| O15 | C13 | O14 | H11 | 0.0° | 0.1° |
| C06 | C07 | C08 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | H5 | 180.0° | 180.0° |
| C06 | C07 | C08 | O11 | 179.6° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.3° |
| C07 | C06 | C05 | N04 | 179.7° | 179.9° |
| C07 | C06 | C05 | C10 | 0.3° | 0.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C07 | C08 | O11 | C12 | 156.2° | 180.0° |
| C07 | C08 | O11 | C09 | 179.6° | 179.7° |
| C07 | C08 | C09 | C10 | 0.4° | 0.5° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| C07 | C08 | C09 | H7 | 179.6° | 180.0° |
| O14 | C13 | C12 | O11 | 169.0° | 180.0° |
| O14 | C13 | C12 | H8 | 71.5° | 60.0° |
| O14 | C13 | C12 | H9 | 49.4° | 60.0° |
| C13 | C12 | O11 | H8 | 119.6° | 120.0° |
| C13 | C12 | O11 | H9 | 119.6° | 120.0° |
| C13 | C12 | O11 | C08 | 170.2° | 180.0° |
| C13 | C12 | H8 | H9 | 121.3° | 120.0° |
| C12 | C13 | O14 | H11 | 180.0° | 179.9° |
| C06 | C05 | N04 | C10 | 179.5° | 180.0° |
| C06 | C05 | N04 | C02 | 129.7° | 33.4° |
| C06 | C05 | C10 | C09 | 0.6° | 0.2° |
| C06 | C05 | C10 | H1 | 179.4° | 180.0° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C06 | C05 | N04 | H10 | 50.3° | 146.7° |
| C12 | O11 | C08 | C09 | 24.2° | 0.3° |
| O11 | C12 | H8 | H9 | 121.2° | 120.0° |
| O11 | C08 | C09 | C10 | 179.9° | 179.7° |
| O11 | C08 | C07 | H6 | 0.4° | 0.0° |
| O11 | C08 | C09 | H7 | 0.1° | 0.2° |
| C08 | O11 | C12 | H8 | 50.7° | 60.0° |
| C08 | O11 | C12 | H9 | 70.2° | 60.0° |
| C08 | C09 | C10 | C05 | 0.7° | 0.5° |
| C08 | C09 | C10 | H7 | 180.0° | 179.5° |
| C08 | C09 | C10 | H1 | 179.3° | 179.7° |
| C09 | C08 | C07 | H6 | 179.9° | 179.7° |
| C05 | N04 | C02 | H10 | 180.0° | 179.9° |
| N04 | C05 | C10 | C09 | 179.9° | 179.8° |
| C05 | N04 | C02 | C01 | 179.7° | 174.7° |
| C05 | N04 | C02 | O03 | 0.6° | 5.2° |
| N04 | C05 | C10 | H1 | 0.1° | 0.0° |
| N04 | C05 | C06 | H5 | 0.3° | 0.0° |
| C10 | C05 | N04 | C02 | 50.8° | 146.7° |
| C05 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | C05 | C06 | H5 | 179.8° | 180.0° |
| C05 | C10 | C09 | H7 | 179.3° | 180.0° |
| C10 | C05 | N04 | H10 | 129.2° | 33.2° |
| N04 | C02 | C01 | O03 | 179.7° | 180.0° |
| N04 | C02 | C01 | H2 | 179.6° | 90.0° |
| N04 | C02 | C01 | H3 | 59.6° | 30.1° |
| N04 | C02 | C01 | H4 | 60.3° | 150.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | N04 | H10 | 0.3° | 5.4° |
| O03 | C02 | C01 | H2 | 0.0° | 90.0° |
| O03 | C02 | C01 | H3 | 120.0° | 150.0° |
| O03 | C02 | C01 | H4 | 120.0° | 30.1° |
| O03 | C02 | N04 | H10 | 179.4° | 174.7° |
| H1 | C10 | C09 | H7 | 0.7° | 0.2° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C06 | C07 | H6 | 0.0° | 0.0° |
