JQ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | sing | 1.52Å | 1.49Å | |
| C06 | N05 | sing | 1.48Å | 1.44Å | |
| C07 | O08 | sing | 1.43Å | 1.40Å | |
| C07 | C09 | sing | 1.50Å | 1.42Å | |
| C04 | N05 | sing | 1.46Å | 1.48Å | |
| C04 | C02 | sing | 1.51Å | 1.56Å | |
| N05 | S15 | sing | 1.67Å | 1.66Å | |
| C09 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| O17 | S15 | doub | 1.42Å | 1.37Å | |
| C02 | N01 | sing | 1.35Å | 1.37Å | |
| C02 | O03 | doub | 1.21Å | 1.22Å | |
| S15 | C14 | sing | 1.77Å | 1.67Å | |
| S15 | O16 | doub | 1.42Å | 1.38Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | N05 | 111.5° | 109.1° |
| C06 | C07 | O08 | 108.2° | 108.6° |
| C06 | C07 | C09 | 117.2° | 113.9° |
| C07 | C06 | H061 | 109.0° | 109.5° |
| C07 | C06 | H062 | 109.0° | 109.5° |
| C06 | C07 | H071 | 108.7° | 108.6° |
| C06 | N05 | C04 | 114.1° | 122.2° |
| C06 | N05 | S15 | 115.0° | 115.5° |
| N05 | C06 | H061 | 109.0° | 109.5° |
| N05 | C06 | H062 | 108.9° | 109.5° |
| O08 | C07 | C09 | 102.8° | 108.6° |
| O08 | C07 | H071 | 109.9° | 108.5° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| C07 | C09 | C10 | 118.7° | 117.4° |
| C07 | C09 | C14 | 119.1° | 123.9° |
| C09 | C07 | H071 | 109.7° | 108.5° |
| N05 | C04 | C02 | 120.5° | 109.5° |
| C04 | N05 | S15 | 130.8° | 122.3° |
| N05 | C04 | H042 | 106.6° | 109.5° |
| N05 | C04 | H041 | 106.6° | 109.5° |
| C04 | C02 | N01 | 119.4° | 120.0° |
| C04 | C02 | O03 | 120.9° | 120.0° |
| C02 | C04 | H042 | 106.6° | 109.4° |
| C02 | C04 | H041 | 106.7° | 109.4° |
| N05 | S15 | O17 | 107.6° | 106.8° |
| N05 | S15 | C14 | 104.1° | 104.8° |
| N05 | S15 | O16 | 111.0° | 106.8° |
| C10 | C09 | C14 | 122.0° | 118.7° |
| C09 | C10 | C11 | 121.3° | 120.7° |
| C09 | C10 | H101 | 119.3° | 119.6° |
| C09 | C14 | S15 | 126.1° | 120.5° |
| C09 | C14 | C13 | 115.4° | 120.6° |
| C10 | C11 | C12 | 117.9° | 120.1° |
| C11 | C10 | H101 | 119.3° | 119.6° |
| C10 | C11 | H111 | 121.1° | 119.9° |
| O17 | S15 | C14 | 103.1° | 106.8° |
| O17 | S15 | O16 | 115.8° | 123.5° |
| N01 | C02 | O03 | 119.6° | 120.1° |
| C02 | N01 | H012 | 120.0° | 119.9° |
| C02 | N01 | H011 | 120.0° | 120.1° |
| C14 | S15 | O16 | 114.3° | 106.7° |
| S15 | C14 | C13 | 118.5° | 118.9° |
| C14 | C13 | C12 | 123.8° | 120.3° |
| C14 | C13 | H131 | 118.1° | 119.9° |
| C11 | C12 | C13 | 119.4° | 119.4° |
| C12 | C11 | H111 | 121.0° | 119.9° |
| C11 | C12 | H121 | 120.3° | 120.3° |
| C12 | C13 | H131 | 118.1° | 119.8° |
| C13 | C12 | H121 | 120.3° | 120.3° |
| H012 | N01 | H011 | 120.0° | 120.0° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | N05 | H061 | 120.3° | 119.9° |
| C07 | C06 | N05 | H062 | 120.3° | 119.9° |
| C06 | C07 | O08 | C09 | 124.7° | 124.4° |
| C06 | C07 | O08 | H071 | 118.6° | 117.8° |
| C06 | C07 | C09 | H071 | 124.6° | 121.1° |
| C07 | C06 | N05 | C04 | 125.3° | 114.5° |
| C07 | C06 | N05 | S15 | 58.8° | 65.5° |
| C06 | C07 | C09 | C10 | 157.7° | 153.2° |
| C06 | C07 | C09 | C14 | 27.7° | 27.0° |
| C07 | C06 | H061 | H062 | 119.1° | 120.2° |
| C06 | C07 | O08 | H081 | 180.0° | 180.0° |
| N05 | C06 | C07 | O08 | 60.0° | 178.5° |
| N05 | C06 | C07 | C09 | 55.5° | 57.3° |
| C06 | N05 | C04 | S15 | 175.1° | 180.0° |
| C06 | N05 | C04 | C02 | 154.5° | 85.0° |
| C06 | N05 | S15 | O17 | 74.4° | 152.1° |
| C06 | N05 | S15 | C14 | 34.5° | 39.0° |
| C06 | N05 | S15 | O16 | 157.9° | 74.0° |
| C06 | N05 | C04 | H042 | 84.0° | 155.0° |
| C06 | N05 | C04 | H041 | 33.0° | 35.0° |
| N05 | C06 | H061 | H062 | 119.1° | 120.2° |
| N05 | C06 | C07 | H071 | 179.4° | 63.8° |
| O08 | C07 | C09 | H071 | 116.9° | 117.8° |
| O08 | C07 | C09 | C10 | 83.8° | 32.1° |
| O08 | C07 | C09 | C14 | 90.8° | 148.2° |
| O08 | C07 | C06 | H061 | 179.7° | 58.6° |
| O08 | C07 | C06 | H062 | 60.2° | 61.7° |
| C07 | C09 | C10 | C14 | 174.4° | 179.8° |
| C07 | C09 | C10 | C11 | 178.1° | 178.8° |
| C07 | C09 | C14 | S15 | 5.1° | 2.8° |
| C07 | C09 | C14 | C13 | 177.7° | 177.7° |
| C07 | C09 | C10 | H101 | 1.9° | 1.3° |
| C09 | C07 | C06 | H061 | 64.8° | 62.6° |
| C09 | C07 | C06 | H062 | 175.8° | 177.2° |
| C09 | C07 | O08 | H081 | 55.3° | 55.6° |
| N05 | C04 | C02 | H042 | 121.5° | 120.0° |
| N05 | C04 | C02 | H041 | 121.5° | 120.0° |
| C04 | N05 | S15 | O17 | 100.6° | 27.9° |
| N05 | C04 | C02 | N01 | 124.7° | 180.0° |
| N05 | C04 | C02 | O03 | 57.8° | 0.0° |
| C04 | N05 | S15 | C14 | 150.5° | 141.0° |
| C04 | N05 | S15 | O16 | 27.1° | 106.0° |
| N05 | C04 | H042 | H041 | 115.0° | 120.1° |
| C04 | N05 | C06 | H061 | 114.4° | 125.6° |
| C04 | N05 | C06 | H062 | 5.0° | 5.4° |
| C02 | C04 | N05 | S15 | 30.4° | 95.0° |
| C04 | C02 | N01 | O03 | 177.5° | 180.0° |
| C04 | C02 | N01 | H012 | 177.5° | 180.0° |
| C04 | C02 | N01 | H011 | 2.5° | 0.0° |
| C02 | C04 | H042 | H041 | 115.0° | 119.9° |
| N05 | S15 | C14 | C09 | 7.8° | 7.5° |
| N05 | S15 | O17 | C14 | 109.6° | 111.8° |
| N05 | S15 | O17 | O16 | 124.8° | 124.2° |
| N05 | S15 | C14 | O16 | 121.3° | 113.0° |
| N05 | S15 | C14 | C13 | 175.1° | 173.1° |
| S15 | N05 | C04 | H042 | 91.1° | 25.0° |
| S15 | N05 | C04 | H041 | 152.0° | 145.1° |
| S15 | N05 | C06 | H061 | 61.5° | 54.4° |
| S15 | N05 | C06 | H062 | 179.1° | 174.6° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C10 | C09 | C14 | S15 | 179.5° | 177.4° |
| C10 | C09 | C14 | C13 | 3.3° | 2.0° |
| C09 | C10 | C11 | C12 | 2.1° | 0.3° |
| C10 | C09 | C07 | H071 | 33.2° | 85.7° |
| C09 | C10 | C11 | H111 | 177.9° | 179.6° |
| C14 | C09 | C10 | C11 | 3.8° | 1.0° |
| C09 | C14 | S15 | O17 | 104.4° | 120.6° |
| C09 | C14 | S15 | C13 | 177.1° | 179.4° |
| C09 | C14 | S15 | O16 | 129.1° | 105.6° |
| C09 | C14 | C13 | C12 | 1.5° | 1.9° |
| C14 | C09 | C10 | H101 | 176.3° | 178.9° |
| C09 | C14 | C13 | H131 | 178.5° | 178.6° |
| C14 | C09 | C07 | H071 | 152.3° | 94.1° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.5° |
| C10 | C11 | C12 | H121 | 179.7° | 179.0° |
| O17 | S15 | C14 | O16 | 126.6° | 133.8° |
| O17 | S15 | C14 | C13 | 72.8° | 60.0° |
| C02 | N01 | H012 | H011 | 180.0° | 180.0° |
| N01 | C02 | C04 | H042 | 113.8° | 60.0° |
| N01 | C02 | C04 | H041 | 3.2° | 60.0° |
| O03 | C02 | N01 | H012 | 0.0° | 0.0° |
| O03 | C02 | N01 | H011 | 180.0° | 180.0° |
| O03 | C02 | C04 | H042 | 63.7° | 120.0° |
| O03 | C02 | C04 | H041 | 179.4° | 120.0° |
| S15 | C14 | C13 | C12 | 178.9° | 177.5° |
| S15 | C14 | C13 | H131 | 1.1° | 1.9° |
| O16 | S15 | C14 | C13 | 53.8° | 73.8° |
| C14 | C13 | C12 | C11 | 0.0° | 0.6° |
| C14 | C13 | C12 | H131 | 180.0° | 179.5° |
| C14 | C13 | C12 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | H121 | 180.0° | 179.5° |
| C12 | C11 | C10 | H101 | 177.9° | 179.8° |
| C11 | C12 | C13 | H131 | 180.0° | 179.9° |
| C13 | C12 | C11 | H111 | 179.8° | 179.4° |
| H101 | C10 | C11 | H111 | 2.0° | 0.3° |
| H131 | C13 | C12 | H121 | 0.0° | 0.4° |
| H061 | C06 | C07 | H071 | 60.3° | 176.4° |
| H062 | C06 | C07 | H071 | 59.1° | 56.1° |
| H071 | C07 | O08 | H081 | 61.4° | 62.2° |
| H111 | C11 | C12 | H121 | 0.2° | 1.1° |
