JGS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | N13 | doub | 1.30Å | 1.26Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| O17 | C15 | doub | 1.22Å | 1.25Å | |
| C15 | O16 | sing | 1.35Å | 1.19Å | |
| C15 | C03 | sing | 1.48Å | 1.50Å | |
| N13 | O14 | sing | 1.21Å | 1.33Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.32Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | O14 | sing | 1.35Å | 1.27Å | Aromatic |
| C10 | C08 | sing | 1.47Å | 1.57Å | |
| N07 | C05 | sing | 1.40Å | 1.46Å | |
| N07 | C08 | sing | 1.35Å | 1.38Å | |
| C05 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C08 | O09 | doub | 1.22Å | 1.23Å | |
| C06 | C01 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | N13 | 108.0° | 106.6° |
| C12 | C11 | C10 | 105.8° | 103.9° |
| C12 | C11 | H111 | 127.1° | 128.1° |
| C11 | C12 | H121 | 126.0° | 126.7° |
| C12 | N13 | O14 | 107.3° | 112.0° |
| N13 | C12 | H121 | 126.0° | 126.7° |
| C11 | C10 | O14 | 104.8° | 106.1° |
| C11 | C10 | C08 | 126.8° | 127.0° |
| C10 | C11 | H111 | 127.1° | 128.1° |
| O17 | C15 | O16 | 126.4° | 120.0° |
| O17 | C15 | C03 | 118.9° | 120.0° |
| O16 | C15 | C03 | 114.6° | 120.0° |
| C15 | O16 | H1 | 109.5° | 117.0° |
| C15 | C03 | C04 | 122.6° | 120.1° |
| C15 | C03 | C02 | 119.1° | 120.1° |
| N13 | O14 | C10 | 114.0° | 111.5° |
| C03 | C04 | C05 | 124.3° | 119.7° |
| C04 | C03 | C02 | 118.2° | 119.8° |
| C03 | C04 | H041 | 117.9° | 120.1° |
| C04 | C05 | N07 | 122.1° | 120.0° |
| C04 | C05 | C06 | 117.0° | 120.0° |
| C05 | C04 | H041 | 117.8° | 120.1° |
| C03 | C02 | C01 | 119.9° | 119.9° |
| C03 | C02 | H021 | 120.1° | 120.0° |
| O14 | C10 | C08 | 128.1° | 126.9° |
| C10 | C08 | N07 | 118.7° | 120.0° |
| C10 | C08 | O09 | 117.4° | 120.0° |
| C05 | N07 | C08 | 133.9° | 120.0° |
| N07 | C05 | C06 | 120.2° | 120.0° |
| C05 | N07 | H071 | 113.1° | 120.0° |
| N07 | C08 | O09 | 123.8° | 120.0° |
| C08 | N07 | H071 | 113.1° | 120.0° |
| C05 | C06 | C01 | 119.2° | 120.2° |
| C05 | C06 | H061 | 120.4° | 119.9° |
| C02 | C01 | C06 | 121.2° | 120.3° |
| C02 | C01 | H011 | 119.4° | 119.8° |
| C01 | C02 | H021 | 120.0° | 120.0° |
| C06 | C01 | H011 | 119.4° | 119.9° |
| C01 | C06 | H061 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | N13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | N13 | O14 | 1.5° | 0.0° |
| C12 | C11 | C10 | O14 | 2.2° | 0.0° |
| C12 | C11 | C10 | C08 | 177.0° | 179.7° |
| N13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | N13 | O14 | C10 | 3.2° | 0.0° |
| N13 | C12 | C11 | H111 | 179.6° | 180.0° |
| C11 | C10 | O14 | N13 | 3.4° | 0.0° |
| C11 | C10 | O14 | C08 | 174.7° | 179.7° |
| C11 | C10 | C08 | N07 | 15.1° | 179.7° |
| C11 | C10 | C08 | O09 | 161.2° | 0.3° |
| C10 | C11 | C12 | H121 | 179.5° | 180.0° |
| O17 | C15 | O16 | C03 | 178.7° | 180.0° |
| O17 | C15 | C03 | C04 | 4.1° | 0.0° |
| O17 | C15 | C03 | C02 | 173.6° | 180.0° |
| O17 | C15 | O16 | H1 | 0.0° | 0.0° |
| O16 | C15 | C03 | C04 | 174.6° | 180.0° |
| O16 | C15 | C03 | C02 | 7.6° | 0.0° |
| C15 | C03 | C04 | C02 | 177.8° | 180.0° |
| C15 | C03 | C04 | C05 | 179.3° | 180.0° |
| C15 | C03 | C02 | C01 | 179.2° | 180.0° |
| C15 | C03 | C02 | H021 | 0.8° | 0.0° |
| C15 | C03 | C04 | H041 | 0.7° | 0.1° |
| C03 | C15 | O16 | H1 | 178.7° | 180.0° |
| N13 | O14 | C10 | C08 | 178.1° | 179.7° |
| O14 | N13 | C12 | H121 | 178.5° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | N07 | 172.9° | 179.9° |
| C03 | C04 | C05 | C06 | 2.0° | 0.3° |
| C04 | C03 | C02 | C01 | 3.0° | 0.0° |
| C04 | C03 | C02 | H021 | 177.0° | 180.0° |
| C05 | C04 | C03 | C02 | 1.5° | 0.0° |
| C04 | C05 | N07 | C06 | 170.6° | 179.8° |
| C04 | C05 | N07 | C08 | 156.4° | 33.4° |
| C04 | C05 | C06 | C01 | 4.0° | 0.5° |
| C04 | C05 | C06 | H061 | 176.0° | 180.0° |
| C04 | C05 | N07 | H071 | 23.6° | 146.6° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.9° | 0.3° |
| C03 | C02 | C01 | H011 | 179.1° | 180.0° |
| C02 | C03 | C04 | H041 | 178.5° | 179.9° |
| O14 | C10 | C08 | N07 | 171.3° | 0.1° |
| O14 | C10 | C08 | O09 | 12.4° | 180.0° |
| O14 | C10 | C11 | H111 | 177.8° | 180.0° |
| C10 | C08 | N07 | C05 | 171.6° | 174.7° |
| C10 | C08 | N07 | O09 | 176.0° | 179.9° |
| C10 | C08 | N07 | H071 | 8.4° | 5.3° |
| C08 | C10 | C11 | H111 | 3.0° | 0.3° |
| C05 | N07 | C08 | H071 | 180.0° | 179.9° |
| C05 | N07 | C08 | O09 | 4.4° | 5.2° |
| N07 | C05 | C06 | C01 | 175.1° | 179.7° |
| N07 | C05 | C04 | H041 | 7.1° | 0.0° |
| N07 | C05 | C06 | H061 | 4.9° | 0.2° |
| C08 | N07 | C05 | C06 | 33.0° | 146.4° |
| C05 | C06 | C01 | C02 | 2.7° | 0.5° |
| C05 | C06 | C01 | H061 | 180.0° | 179.5° |
| C05 | C06 | C01 | H011 | 177.3° | 179.8° |
| C06 | C05 | C04 | H041 | 178.0° | 179.8° |
| C06 | C05 | N07 | H071 | 147.0° | 33.6° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C02 | C01 | C06 | H061 | 177.3° | 180.0° |
| O09 | C08 | N07 | H071 | 175.6° | 174.7° |
| C06 | C01 | C02 | H021 | 179.1° | 179.8° |
| H011 | C01 | C02 | H021 | 1.0° | 0.0° |
| H011 | C01 | C06 | H061 | 2.7° | 0.3° |
| H111 | C11 | C12 | H121 | 0.4° | 0.0° |
