T7J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.49Å | |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | O08 | doub | 1.21Å | 1.22Å | |
| C07 | C09 | sing | 1.51Å | 1.51Å | |
| N06 | C07 | sing | 1.35Å | 1.36Å | |
| N06 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.50Å | 1.52Å | |
| C12 | C13 | doub | 1.30Å | 1.33Å | |
| C13 | S14 | sing | 1.78Å | 1.75Å | |
| S14 | O15 | doub | 1.42Å | 1.44Å | |
| S14 | O16 | doub | 1.42Å | 1.44Å | |
| S14 | C17 | sing | 1.84Å | 1.78Å | |
| C05 | N06 | sing | 1.40Å | 1.43Å | |
| C05 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C17 | sing | 1.55Å | 1.53Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H1 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.0° | 119.9° |
| C01 | C02 | C19 | 121.3° | 119.9° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C03 | C04 | 121.3° | 120.1° |
| C03 | C02 | C19 | 118.7° | 120.2° |
| C02 | C03 | H031 | 119.3° | 120.0° |
| C03 | C04 | C05 | 119.6° | 119.9° |
| C04 | C03 | H031 | 119.3° | 119.9° |
| C03 | C04 | H041 | 120.2° | 120.0° |
| C04 | C05 | N06 | 119.6° | 120.1° |
| C04 | C05 | C18 | 119.8° | 119.9° |
| C05 | C04 | H041 | 120.2° | 120.0° |
| O08 | C07 | C09 | 121.6° | 120.0° |
| O08 | C07 | N06 | 121.8° | 120.0° |
| C09 | C07 | N06 | 116.6° | 120.0° |
| C07 | C09 | H091 | 109.5° | 109.4° |
| C07 | C09 | H1 | 109.5° | 109.5° |
| C07 | C09 | H092 | 109.5° | 109.5° |
| C07 | N06 | C11 | 121.8° | 120.0° |
| C07 | N06 | C05 | 120.0° | 120.0° |
| N06 | C11 | C12 | 109.7° | 109.4° |
| C11 | N06 | C05 | 118.1° | 120.0° |
| N06 | C11 | C17 | 111.9° | 109.6° |
| N06 | C11 | H111 | 110.0° | 109.4° |
| C11 | C12 | C13 | 115.2° | 119.2° |
| C12 | C11 | C17 | 107.3° | 109.9° |
| C12 | C11 | H111 | 109.1° | 109.4° |
| C11 | C12 | H121 | 122.4° | 120.4° |
| C12 | C13 | S14 | 111.9° | 107.5° |
| C12 | C13 | H131 | 124.1° | 126.3° |
| C13 | C12 | H121 | 122.4° | 120.4° |
| C13 | S14 | O15 | 110.8° | 105.6° |
| C13 | S14 | O16 | 110.0° | 105.6° |
| C13 | S14 | C17 | 94.7° | 97.0° |
| S14 | C13 | H131 | 124.1° | 126.2° |
| O15 | S14 | O16 | 117.6° | 121.9° |
| O15 | S14 | C17 | 110.3° | 111.6° |
| O16 | S14 | C17 | 111.2° | 111.6° |
| S14 | C17 | C11 | 105.1° | 99.9° |
| S14 | C17 | H171 | 110.5° | 111.6° |
| S14 | C17 | H172 | 110.5° | 111.0° |
| N06 | C05 | C18 | 120.6° | 120.0° |
| C05 | C18 | C19 | 119.3° | 119.9° |
| C05 | C18 | H181 | 120.4° | 120.1° |
| C18 | C19 | C02 | 121.3° | 120.1° |
| C19 | C18 | H181 | 120.3° | 120.0° |
| C18 | C19 | H191 | 119.4° | 120.0° |
| C02 | C19 | H191 | 119.4° | 120.0° |
| C11 | C17 | H171 | 110.5° | 111.3° |
| C11 | C17 | H172 | 110.5° | 111.3° |
| C17 | C11 | H111 | 108.9° | 109.1° |
| H171 | C17 | H172 | 109.5° | 111.2° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H091 | C09 | H1 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.4° | 109.5° |
| H1 | C09 | H092 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C19 | 179.4° | 179.7° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C01 | C02 | C19 | C18 | 179.7° | 179.7° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.5° | 0.1° |
| C01 | C02 | C19 | H191 | 0.3° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C19 | C18 | 0.9° | 0.5° |
| C03 | C02 | C01 | H013 | 89.7° | 90.0° |
| C03 | C02 | C01 | H012 | 150.3° | 150.0° |
| C03 | C02 | C01 | H011 | 30.3° | 30.0° |
| C02 | C03 | C04 | H041 | 179.9° | 180.0° |
| C03 | C02 | C19 | H191 | 179.1° | 179.8° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | N06 | 179.3° | 180.0° |
| C03 | C04 | C05 | C18 | 0.4° | 0.0° |
| C04 | C03 | C02 | C19 | 0.1° | 0.3° |
| C04 | C05 | N06 | C07 | 120.7° | 57.9° |
| C04 | C05 | N06 | C11 | 59.1° | 122.1° |
| C04 | C05 | N06 | C18 | 178.9° | 180.0° |
| C04 | C05 | C18 | C19 | 1.1° | 0.3° |
| C05 | C04 | C03 | H031 | 179.9° | 180.0° |
| C04 | C05 | C18 | H181 | 178.9° | 180.0° |
| O08 | C07 | C09 | N06 | 179.2° | 179.9° |
| O08 | C07 | N06 | C11 | 14.3° | 4.6° |
| O08 | C07 | N06 | C05 | 165.5° | 175.4° |
| O08 | C07 | C09 | H091 | 0.0° | 95.2° |
| O08 | C07 | C09 | H1 | 120.0° | 144.9° |
| O08 | C07 | C09 | H092 | 120.0° | 24.8° |
| C09 | C07 | N06 | C11 | 164.9° | 175.4° |
| C09 | C07 | N06 | C05 | 15.3° | 4.7° |
| C07 | C09 | H091 | H1 | 120.0° | 120.0° |
| C07 | C09 | H091 | H092 | 120.0° | 120.0° |
| C07 | C09 | H1 | H092 | 120.0° | 120.0° |
| C07 | N06 | C11 | C05 | 179.8° | 180.0° |
| C07 | N06 | C11 | C12 | 147.0° | 56.6° |
| C07 | N06 | C05 | C18 | 60.4° | 122.1° |
| C07 | N06 | C11 | C17 | 94.2° | 64.0° |
| N06 | C07 | C09 | H091 | 179.2° | 84.9° |
| N06 | C07 | C09 | H1 | 59.2° | 35.1° |
| N06 | C07 | C09 | H092 | 60.8° | 155.1° |
| C07 | N06 | C11 | H111 | 27.0° | 176.4° |
| N06 | C11 | C12 | C17 | 121.7° | 120.4° |
| N06 | C11 | C12 | H111 | 120.5° | 119.8° |
| N06 | C11 | C12 | C13 | 140.4° | 138.7° |
| N06 | C11 | C17 | S14 | 144.9° | 144.9° |
| C11 | N06 | C05 | C18 | 119.8° | 57.9° |
| N06 | C11 | C17 | H111 | 121.8° | 119.7° |
| N06 | C11 | C17 | H171 | 25.6° | 97.0° |
| N06 | C11 | C17 | H172 | 95.8° | 27.7° |
| N06 | C11 | C12 | H121 | 39.6° | 41.3° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | S14 | 3.0° | 0.3° |
| C12 | C11 | C17 | S14 | 24.6° | 24.7° |
| C12 | C11 | N06 | C05 | 33.3° | 123.4° |
| C12 | C11 | C17 | H111 | 117.9° | 120.0° |
| C11 | C12 | C13 | H131 | 177.0° | 180.0° |
| C12 | C11 | C17 | H171 | 94.7° | 142.7° |
| C12 | C11 | C17 | H172 | 143.9° | 92.6° |
| C12 | C13 | S14 | H131 | 180.0° | 179.7° |
| C12 | C13 | S14 | O15 | 102.5° | 100.7° |
| C12 | C13 | S14 | O16 | 125.7° | 128.9° |
| C12 | C13 | S14 | C17 | 11.2° | 14.1° |
| C13 | C12 | C11 | C17 | 18.7° | 18.4° |
| C13 | C12 | C11 | H111 | 99.1° | 101.5° |
| C13 | S14 | O15 | O16 | 127.7° | 120.2° |
| C13 | S14 | O15 | C17 | 103.5° | 104.2° |
| C13 | S14 | O16 | C17 | 103.5° | 104.2° |
| C13 | S14 | C17 | C11 | 20.9° | 22.1° |
| C13 | S14 | C17 | H171 | 98.4° | 140.0° |
| C13 | S14 | C17 | H172 | 140.1° | 95.4° |
| S14 | C13 | C12 | H121 | 177.0° | 179.7° |
| O15 | S14 | O16 | C17 | 128.4° | 135.6° |
| O15 | S14 | C17 | C11 | 93.4° | 87.7° |
| O15 | S14 | C13 | H131 | 77.5° | 79.6° |
| O15 | S14 | C17 | H171 | 147.3° | 30.1° |
| O15 | S14 | C17 | H172 | 25.9° | 154.8° |
| O16 | S14 | C17 | C11 | 134.4° | 132.0° |
| O16 | S14 | C13 | H131 | 54.2° | 50.8° |
| O16 | S14 | C17 | H171 | 15.1° | 110.2° |
| O16 | S14 | C17 | H172 | 106.3° | 14.5° |
| S14 | C17 | C11 | H171 | 119.3° | 118.0° |
| S14 | C17 | C11 | H172 | 119.3° | 117.2° |
| C17 | S14 | C13 | H131 | 168.8° | 165.6° |
| S14 | C17 | H171 | H172 | 122.0° | 124.5° |
| S14 | C17 | C11 | H111 | 93.3° | 95.3° |
| N06 | C05 | C18 | C19 | 180.0° | 179.7° |
| C05 | N06 | C11 | C17 | 85.6° | 116.0° |
| N06 | C05 | C04 | H041 | 0.7° | 0.0° |
| C05 | N06 | C11 | H111 | 153.2° | 3.6° |
| N06 | C05 | C18 | H181 | 0.0° | 0.0° |
| C05 | C18 | C19 | H181 | 180.0° | 179.7° |
| C05 | C18 | C19 | C02 | 1.4° | 0.5° |
| C18 | C05 | C04 | H041 | 179.6° | 180.0° |
| C05 | C18 | C19 | H191 | 178.6° | 179.8° |
| C18 | C19 | C02 | H191 | 180.0° | 179.7° |
| C19 | C02 | C01 | H013 | 89.7° | 90.3° |
| C19 | C02 | C01 | H012 | 30.3° | 29.7° |
| C19 | C02 | C01 | H011 | 150.3° | 149.8° |
| C19 | C02 | C03 | H031 | 179.9° | 179.8° |
| C02 | C19 | C18 | H181 | 178.6° | 179.7° |
| C11 | C17 | H171 | H172 | 122.0° | 124.8° |
| C17 | C11 | C12 | H121 | 161.3° | 161.7° |
| H131 | C13 | C12 | H121 | 3.0° | 0.0° |
| H171 | C17 | C11 | H111 | 147.4° | 22.7° |
| H172 | C17 | C11 | H111 | 26.0° | 147.4° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 0.1° | 0.0° |
| H091 | C09 | H1 | H092 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 80.9° | 78.5° |
| H181 | C18 | C19 | H191 | 1.4° | 0.0° |
