JJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | S07 | sing | 1.76Å | 1.78Å | |
| C04 | C03 | doub | 1.39Å | 1.37Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| S07 | C08 | sing | 1.81Å | 1.85Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C09 | N10 | sing | 1.47Å | 1.57Å | |
| N10 | C15 | sing | 1.47Å | 1.52Å | |
| N10 | C11 | sing | 1.47Å | 1.50Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | O13 | sing | 1.43Å | 1.40Å | |
| C12 | O13 | sing | 1.43Å | 1.39Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C01 | 119.8° | 120.1° |
| C06 | C05 | C04 | 120.4° | 119.9° |
| C06 | C05 | H051 | 119.8° | 120.1° |
| C05 | C06 | H061 | 120.1° | 120.0° |
| C06 | C01 | C02 | 119.0° | 120.1° |
| C06 | C01 | H011 | 120.5° | 120.0° |
| C01 | C06 | H061 | 120.1° | 119.9° |
| C05 | C04 | S07 | 119.2° | 120.1° |
| C05 | C04 | C03 | 119.9° | 119.8° |
| C04 | C05 | H051 | 119.8° | 120.0° |
| C01 | C02 | C03 | 121.2° | 120.1° |
| C02 | C01 | H011 | 120.5° | 119.9° |
| C01 | C02 | H021 | 119.4° | 119.9° |
| S07 | C04 | C03 | 120.9° | 120.1° |
| C04 | S07 | C08 | 117.1° | 103.0° |
| C04 | C03 | C02 | 119.7° | 119.9° |
| C04 | C03 | H031 | 120.2° | 120.0° |
| C03 | C02 | H021 | 119.4° | 120.0° |
| C02 | C03 | H031 | 120.2° | 120.1° |
| S07 | C08 | C09 | 111.7° | 109.5° |
| S07 | C08 | H081 | 108.9° | 109.5° |
| S07 | C08 | H082 | 108.9° | 109.5° |
| C08 | C09 | N10 | 113.6° | 109.4° |
| C09 | C08 | H081 | 108.9° | 109.5° |
| C09 | C08 | H082 | 108.9° | 109.5° |
| C08 | C09 | H091 | 108.4° | 109.5° |
| C08 | C09 | H092 | 108.5° | 109.5° |
| C09 | N10 | C15 | 115.1° | 111.0° |
| C09 | N10 | C11 | 112.1° | 111.0° |
| N10 | C09 | H091 | 108.4° | 109.4° |
| N10 | C09 | H092 | 108.4° | 109.5° |
| C15 | N10 | C11 | 108.1° | 110.8° |
| N10 | C15 | C14 | 113.6° | 109.2° |
| N10 | C15 | H151 | 108.4° | 109.5° |
| N10 | C15 | H152 | 108.4° | 109.5° |
| N10 | C11 | C12 | 112.8° | 109.3° |
| N10 | C11 | H112 | 108.7° | 109.5° |
| N10 | C11 | H111 | 108.7° | 109.5° |
| C15 | C14 | O13 | 110.4° | 109.3° |
| C14 | C15 | H151 | 108.4° | 109.5° |
| C14 | C15 | H152 | 108.4° | 109.5° |
| C15 | C14 | H142 | 109.2° | 109.5° |
| C15 | C14 | H141 | 109.3° | 109.5° |
| C11 | C12 | O13 | 116.4° | 109.3° |
| C12 | C11 | H112 | 108.6° | 109.5° |
| C12 | C11 | H111 | 108.6° | 109.5° |
| C11 | C12 | H121 | 107.7° | 109.5° |
| C11 | C12 | H122 | 107.7° | 109.5° |
| C14 | O13 | C12 | 114.0° | 113.7° |
| O13 | C14 | H142 | 109.2° | 109.5° |
| O13 | C14 | H141 | 109.2° | 109.5° |
| O13 | C12 | H121 | 107.7° | 109.5° |
| O13 | C12 | H122 | 107.7° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.6° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.6° |
| H142 | C14 | H141 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C01 | H061 | 180.0° | 179.5° |
| C06 | C05 | C04 | H051 | 180.0° | 179.7° |
| C05 | C06 | C01 | C02 | 1.3° | 0.5° |
| C06 | C05 | C04 | S07 | 179.5° | 179.8° |
| C06 | C05 | C04 | C03 | 1.7° | 0.3° |
| C05 | C06 | C01 | H011 | 178.7° | 179.7° |
| C01 | C06 | C05 | C04 | 2.2° | 0.5° |
| C06 | C01 | C02 | H011 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 0.0° | 0.2° |
| C06 | C01 | C02 | H021 | 180.0° | 179.8° |
| C01 | C06 | C05 | H051 | 177.8° | 179.8° |
| C05 | C04 | S07 | C03 | 177.8° | 180.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C05 | C04 | S07 | C08 | 134.2° | 0.0° |
| C05 | C04 | C03 | H031 | 179.6° | 180.0° |
| C04 | C05 | C06 | H061 | 177.8° | 180.0° |
| C01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | H031 | 179.5° | 180.0° |
| C02 | C01 | C06 | H061 | 178.7° | 180.0° |
| S07 | C04 | C03 | C02 | 178.1° | 180.0° |
| C04 | S07 | C08 | C09 | 81.1° | 180.0° |
| S07 | C04 | C03 | H031 | 1.9° | 0.0° |
| S07 | C04 | C05 | H051 | 0.5° | 0.0° |
| C04 | S07 | C08 | H081 | 39.2° | 60.0° |
| C04 | S07 | C08 | H082 | 158.6° | 60.0° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C03 | C04 | S07 | C08 | 48.0° | 180.0° |
| C04 | C03 | C02 | H021 | 179.5° | 180.0° |
| C03 | C04 | C05 | H051 | 178.3° | 180.0° |
| C03 | C02 | C01 | H011 | 180.0° | 180.0° |
| S07 | C08 | C09 | H081 | 120.3° | 120.0° |
| S07 | C08 | C09 | H082 | 120.3° | 120.0° |
| S07 | C08 | C09 | N10 | 109.9° | 180.0° |
| S07 | C08 | H081 | H082 | 119.0° | 120.0° |
| S07 | C08 | C09 | H091 | 129.5° | 60.1° |
| S07 | C08 | C09 | H092 | 10.7° | 60.0° |
| C08 | C09 | N10 | H091 | 120.6° | 119.9° |
| C08 | C09 | N10 | H092 | 120.6° | 120.0° |
| C08 | C09 | N10 | C15 | 166.3° | 170.0° |
| C08 | C09 | N10 | C11 | 69.6° | 66.3° |
| C09 | C08 | H081 | H082 | 119.0° | 120.0° |
| C08 | C09 | H091 | H092 | 118.2° | 120.1° |
| C09 | N10 | C15 | C11 | 126.1° | 123.8° |
| C09 | N10 | C15 | C14 | 149.5° | 177.6° |
| C09 | N10 | C11 | C12 | 97.1° | 177.6° |
| C09 | N10 | C15 | H151 | 28.9° | 62.5° |
| C09 | N10 | C15 | H152 | 89.9° | 57.6° |
| N10 | C09 | C08 | H081 | 10.5° | 60.0° |
| N10 | C09 | C08 | H082 | 129.8° | 60.0° |
| N10 | C09 | H091 | H092 | 118.1° | 120.0° |
| C09 | N10 | C11 | H112 | 142.4° | 57.6° |
| C09 | N10 | C11 | H111 | 23.5° | 62.5° |
| N10 | C15 | C14 | H151 | 120.6° | 119.9° |
| N10 | C15 | C14 | H152 | 120.6° | 120.0° |
| C15 | N10 | C11 | C12 | 30.8° | 58.6° |
| N10 | C15 | C14 | O13 | 64.4° | 56.8° |
| N10 | C15 | H151 | H152 | 118.1° | 120.2° |
| C15 | N10 | C09 | H091 | 73.1° | 70.1° |
| C15 | N10 | C09 | H092 | 45.7° | 50.0° |
| C15 | N10 | C11 | H112 | 89.7° | 178.6° |
| C15 | N10 | C11 | H111 | 151.3° | 61.4° |
| N10 | C15 | C14 | H142 | 175.5° | 176.8° |
| N10 | C15 | C14 | H141 | 55.8° | 63.2° |
| C11 | N10 | C15 | C14 | 23.3° | 58.6° |
| N10 | C11 | C12 | H112 | 120.5° | 120.0° |
| N10 | C11 | C12 | H111 | 120.5° | 119.9° |
| N10 | C11 | C12 | O13 | 56.2° | 56.8° |
| C11 | N10 | C15 | H151 | 97.3° | 61.3° |
| C11 | N10 | C15 | H152 | 144.0° | 178.5° |
| C11 | N10 | C09 | H091 | 51.0° | 53.6° |
| C11 | N10 | C09 | H092 | 169.7° | 173.7° |
| N10 | C11 | H112 | H111 | 118.5° | 120.0° |
| N10 | C11 | C12 | H121 | 177.2° | 63.1° |
| N10 | C11 | C12 | H122 | 64.8° | 176.7° |
| C15 | C14 | O13 | H142 | 120.1° | 119.9° |
| C15 | C14 | O13 | H141 | 120.2° | 120.0° |
| C15 | C14 | O13 | C12 | 41.1° | 58.7° |
| C14 | C15 | H151 | H152 | 118.1° | 120.1° |
| C15 | C14 | H142 | H141 | 119.6° | 120.1° |
| C11 | C12 | O13 | C14 | 15.6° | 58.7° |
| C11 | C12 | O13 | H121 | 121.0° | 119.9° |
| C11 | C12 | O13 | H122 | 121.0° | 119.9° |
| C12 | C11 | H112 | H111 | 118.5° | 120.1° |
| C11 | C12 | H121 | H122 | 116.9° | 120.2° |
| O13 | C14 | C15 | H151 | 56.2° | 63.0° |
| O13 | C14 | C15 | H152 | 175.0° | 176.8° |
| C14 | O13 | C12 | H121 | 136.6° | 61.2° |
| C14 | O13 | C12 | H122 | 105.4° | 178.6° |
| O13 | C14 | H142 | H141 | 119.6° | 120.1° |
| O13 | C12 | C11 | H112 | 64.3° | 176.8° |
| O13 | C12 | C11 | H111 | 176.7° | 63.1° |
| O13 | C12 | H121 | H122 | 116.9° | 120.1° |
| C12 | O13 | C14 | H142 | 161.2° | 178.6° |
| C12 | O13 | C14 | H141 | 79.1° | 61.3° |
| H151 | C15 | C14 | H142 | 63.9° | 56.9° |
| H151 | C15 | C14 | H141 | 176.4° | 177.0° |
| H152 | C15 | C14 | H142 | 54.8° | 63.3° |
| H152 | C15 | C14 | H141 | 64.9° | 56.8° |
| H011 | C01 | C02 | H021 | 0.0° | 0.0° |
| H011 | C01 | C06 | H061 | 1.3° | 0.2° |
| H021 | C02 | C03 | H031 | 0.5° | 0.0° |
| H051 | C05 | C06 | H061 | 2.2° | 0.2° |
| H081 | C08 | C09 | H091 | 110.1° | 180.0° |
| H081 | C08 | C09 | H092 | 131.1° | 60.0° |
| H082 | C08 | C09 | H091 | 9.2° | 60.0° |
| H082 | C08 | C09 | H092 | 109.6° | 180.0° |
| H112 | C11 | C12 | H121 | 56.7° | 56.9° |
| H112 | C11 | C12 | H122 | 174.7° | 63.3° |
| H111 | C11 | C12 | H121 | 62.2° | 177.0° |
| H111 | C11 | C12 | H122 | 55.8° | 56.8° |
