JTF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N01 | sing | 1.47Å | 1.46Å | |
| N01 | C02 | sing | 1.47Å | 1.46Å | |
| N01 | C03 | sing | 1.47Å | 1.46Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C04 | N02 | sing | 1.46Å | 1.45Å | |
| N02 | C05 | sing | 1.40Å | 1.37Å | |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.37Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.46Å | 1.44Å | |
| C09 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.35Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | C13 | sing | 1.41Å | 1.46Å | |
| C13 | O1 | doub | 1.22Å | 1.23Å | |
| C13 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C1 | sing | 1.38Å | 1.39Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H023 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| N02 | H02 | sing | 0.97Å | 1.00Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N01 | C02 | 109.9° | 111.0° |
| C01 | N01 | C03 | 110.6° | 111.0° |
| N01 | C01 | H011 | 109.5° | 109.5° |
| N01 | C01 | H012 | 109.5° | 109.5° |
| N01 | C01 | H013 | 109.5° | 109.5° |
| C02 | N01 | C03 | 111.4° | 111.0° |
| N01 | C02 | H021 | 109.5° | 109.4° |
| N01 | C02 | H022 | 109.5° | 109.5° |
| N01 | C02 | H023 | 109.5° | 109.5° |
| N01 | C03 | C04 | 112.6° | 109.5° |
| N01 | C03 | H031 | 108.7° | 109.4° |
| N01 | C03 | H032 | 108.7° | 109.4° |
| C03 | C04 | N02 | 110.3° | 109.5° |
| C04 | C03 | H031 | 108.7° | 109.5° |
| C04 | C03 | H032 | 108.7° | 109.5° |
| C03 | C04 | H041 | 109.3° | 109.5° |
| C03 | C04 | H042 | 109.3° | 109.5° |
| C04 | N02 | C05 | 125.0° | 120.0° |
| N02 | C04 | H041 | 109.3° | 109.4° |
| N02 | C04 | H042 | 109.3° | 109.4° |
| C04 | N02 | H02 | 105.5° | 120.0° |
| N02 | C05 | C06 | 123.2° | 120.2° |
| N02 | C05 | C1 | 119.0° | 120.2° |
| C05 | N02 | H02 | 105.5° | 120.0° |
| C06 | C05 | C1 | 117.8° | 119.6° |
| C05 | C06 | C07 | 121.2° | 120.6° |
| C05 | C06 | H06 | 119.4° | 119.7° |
| C05 | C1 | C09 | 121.4° | 119.4° |
| C05 | C1 | N1 | 120.0° | 120.9° |
| C06 | C07 | C08 | 120.4° | 120.7° |
| C07 | C06 | H06 | 119.4° | 119.7° |
| C06 | C07 | H07 | 119.8° | 119.7° |
| C07 | C08 | C09 | 120.5° | 119.8° |
| C08 | C07 | H07 | 119.8° | 119.6° |
| C07 | C08 | H08 | 119.8° | 120.1° |
| C08 | C09 | C10 | 124.1° | 121.1° |
| C08 | C09 | C1 | 118.6° | 119.9° |
| C09 | C08 | H08 | 119.7° | 120.1° |
| C10 | C09 | C1 | 117.2° | 119.0° |
| C09 | C10 | C11 | 122.8° | 118.6° |
| C09 | C10 | H10 | 118.6° | 120.7° |
| C09 | C1 | N1 | 118.6° | 119.7° |
| C10 | C11 | C12 | 121.6° | 119.9° |
| C10 | C11 | C13 | 119.6° | 120.2° |
| C11 | C10 | H10 | 118.6° | 120.7° |
| C12 | C11 | C13 | 118.9° | 119.9° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.4° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C11 | C13 | O1 | 124.6° | 119.2° |
| C11 | C13 | N1 | 116.1° | 121.6° |
| O1 | C13 | N1 | 119.3° | 119.2° |
| C13 | N1 | C1 | 125.6° | 120.9° |
| C13 | N1 | H1 | 117.2° | 119.5° |
| C1 | N1 | H1 | 117.2° | 119.6° |
| H011 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H021 | C02 | H023 | 109.5° | 109.5° |
| H022 | C02 | H023 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N01 | C02 | C03 | 122.9° | 124.0° |
| C01 | N01 | C03 | C04 | 164.4° | 66.0° |
| N01 | C01 | H011 | H012 | 120.0° | 120.0° |
| N01 | C01 | H011 | H013 | 120.0° | 120.0° |
| N01 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | N01 | C02 | H021 | 180.0° | 64.0° |
| C01 | N01 | C02 | H022 | 60.0° | 176.0° |
| C01 | N01 | C02 | H023 | 60.0° | 56.0° |
| C01 | N01 | C03 | H031 | 43.9° | 174.0° |
| C01 | N01 | C03 | H032 | 75.2° | 54.0° |
| C02 | N01 | C03 | C04 | 73.2° | 170.0° |
| C02 | N01 | C01 | H011 | 180.0° | 60.0° |
| C02 | N01 | C01 | H012 | 60.0° | 180.0° |
| C02 | N01 | C01 | H013 | 60.0° | 60.0° |
| N01 | C02 | H021 | H022 | 120.0° | 120.0° |
| N01 | C02 | H021 | H023 | 120.0° | 120.0° |
| N01 | C02 | H022 | H023 | 120.0° | 120.0° |
| C02 | N01 | C03 | H031 | 166.4° | 50.0° |
| C02 | N01 | C03 | H032 | 47.3° | 70.0° |
| N01 | C03 | C04 | H031 | 120.4° | 120.0° |
| N01 | C03 | C04 | H032 | 120.5° | 120.0° |
| N01 | C03 | C04 | N02 | 95.3° | 180.0° |
| C03 | N01 | C01 | H011 | 56.6° | 176.0° |
| C03 | N01 | C01 | H012 | 176.6° | 56.0° |
| C03 | N01 | C01 | H013 | 63.4° | 63.9° |
| C03 | N01 | C02 | H021 | 57.1° | 60.0° |
| C03 | N01 | C02 | H022 | 62.9° | 60.0° |
| C03 | N01 | C02 | H023 | 177.1° | 180.0° |
| N01 | C03 | H031 | H032 | 118.6° | 120.0° |
| N01 | C03 | C04 | H041 | 24.9° | 60.0° |
| N01 | C03 | C04 | H042 | 144.6° | 60.0° |
| C03 | C04 | N02 | H041 | 120.1° | 120.0° |
| C03 | C04 | N02 | H042 | 120.1° | 120.0° |
| C03 | C04 | N02 | C05 | 121.8° | 180.0° |
| C04 | C03 | H031 | H032 | 118.6° | 120.0° |
| C03 | C04 | H041 | H042 | 119.6° | 120.0° |
| C03 | C04 | N02 | H02 | 0.4° | 0.0° |
| C04 | N02 | C05 | H02 | 122.1° | 179.9° |
| C04 | N02 | C05 | C06 | 42.6° | 0.0° |
| C04 | N02 | C05 | C1 | 138.6° | 179.7° |
| N02 | C04 | C03 | H031 | 144.3° | 60.0° |
| N02 | C04 | C03 | H032 | 25.2° | 60.0° |
| N02 | C04 | H041 | H042 | 119.6° | 120.0° |
| N02 | C05 | C06 | C1 | 178.8° | 179.7° |
| N02 | C05 | C06 | C07 | 179.6° | 180.0° |
| N02 | C05 | C1 | C09 | 179.5° | 179.7° |
| N02 | C05 | C1 | N1 | 0.9° | 0.7° |
| C05 | N02 | C04 | H041 | 118.1° | 60.0° |
| C05 | N02 | C04 | H042 | 1.7° | 60.0° |
| N02 | C05 | C06 | H06 | 0.4° | 0.1° |
| C05 | C06 | C07 | H06 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.6° | 0.0° |
| C06 | C05 | C1 | C09 | 0.7° | 0.6° |
| C06 | C05 | C1 | N1 | 179.8° | 179.7° |
| C06 | C05 | N02 | H02 | 79.6° | 180.0° |
| C05 | C06 | C07 | H07 | 179.4° | 180.0° |
| C1 | C05 | C06 | C07 | 0.8° | 0.3° |
| C05 | C1 | C09 | C08 | 0.3° | 0.6° |
| C05 | C1 | C09 | C10 | 179.6° | 179.6° |
| C05 | C1 | C09 | N1 | 179.5° | 179.1° |
| C05 | C1 | N1 | C13 | 179.9° | 179.6° |
| C1 | C05 | N02 | H02 | 99.2° | 0.4° |
| C1 | C05 | C06 | H06 | 179.2° | 179.7° |
| C05 | C1 | N1 | H1 | 0.1° | 0.7° |
| C06 | C07 | C08 | H07 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | H08 | 179.9° | 179.9° |
| C07 | C08 | C09 | H08 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 179.8° | 179.9° |
| C07 | C08 | C09 | C1 | 0.0° | 0.3° |
| C08 | C07 | C06 | H06 | 179.4° | 180.0° |
| C08 | C09 | C10 | C1 | 179.8° | 179.7° |
| C08 | C09 | C10 | C11 | 180.0° | 180.0° |
| C08 | C09 | C1 | N1 | 179.8° | 179.7° |
| C09 | C08 | C07 | H07 | 179.9° | 180.0° |
| C08 | C09 | C10 | H10 | 0.0° | 0.0° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 179.9° | 180.0° |
| C09 | C10 | C11 | C13 | 0.0° | 0.0° |
| C10 | C09 | C1 | N1 | 0.0° | 0.6° |
| C10 | C09 | C08 | H08 | 0.2° | 0.0° |
| C1 | C09 | C10 | C11 | 0.2° | 0.3° |
| C09 | C1 | N1 | C13 | 0.5° | 0.5° |
| C1 | C09 | C08 | H08 | 180.0° | 179.8° |
| C1 | C09 | C10 | H10 | 179.8° | 179.7° |
| C09 | C1 | N1 | H1 | 179.5° | 179.7° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C13 | O1 | 180.0° | 180.0° |
| C10 | C11 | C13 | N1 | 0.5° | 0.1° |
| C10 | C11 | C12 | H121 | 180.0° | 90.0° |
| C10 | C11 | C12 | H122 | 60.0° | 150.0° |
| C10 | C11 | C12 | H123 | 60.0° | 30.0° |
| C12 | C11 | C13 | O1 | 0.1° | 0.1° |
| C12 | C11 | C13 | N1 | 179.7° | 179.9° |
| C12 | C11 | C10 | H10 | 0.1° | 0.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C11 | C13 | O1 | N1 | 179.5° | 179.9° |
| C11 | C13 | N1 | C1 | 0.7° | 0.2° |
| C13 | C11 | C10 | H10 | 180.0° | 179.9° |
| C13 | C11 | C12 | H121 | 0.1° | 90.0° |
| C13 | C11 | C12 | H122 | 120.1° | 30.0° |
| C13 | C11 | C12 | H123 | 119.9° | 150.0° |
| C11 | C13 | N1 | H1 | 179.3° | 179.9° |
| O1 | C13 | N1 | C1 | 179.7° | 179.7° |
| O1 | C13 | N1 | H1 | 0.3° | 0.1° |
| C13 | N1 | C1 | H1 | 180.0° | 179.8° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H021 | C02 | H022 | H023 | 120.0° | 120.1° |
| H031 | C03 | C04 | H041 | 95.6° | 180.0° |
| H031 | C03 | C04 | H042 | 24.2° | 59.9° |
| H032 | C03 | C04 | H041 | 145.3° | 60.0° |
| H032 | C03 | C04 | H042 | 94.9° | 180.0° |
| H041 | C04 | N02 | H02 | 119.8° | 120.0° |
| H042 | C04 | N02 | H02 | 120.5° | 120.0° |
| H06 | C06 | C07 | H07 | 0.6° | 0.0° |
| H07 | C07 | C08 | H08 | 0.1° | 0.1° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
