A1JGG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | S02 | sing | 1.81Å | 1.81Å | |
| S02 | C03 | sing | 1.76Å | 1.80Å | |
| N04 | C03 | doub | 1.29Å | 1.32Å | Aromatic |
| N04 | C05 | sing | 1.33Å | 1.38Å | Aromatic |
| C03 | S18 | sing | 1.76Å | 1.73Å | Aromatic |
| N06 | C05 | doub | 1.35Å | 1.36Å | Aromatic |
| N06 | C07 | sing | 1.31Å | 1.33Å | Aromatic |
| C05 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| S18 | C17 | sing | 1.76Å | 1.77Å | Aromatic |
| C07 | N08 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
| N08 | C09 | sing | 1.33Å | 1.35Å | Aromatic |
| C09 | N10 | sing | 1.40Å | 1.35Å | |
| N10 | N11 | sing | 1.40Å | 1.37Å | Aromatic |
| N10 | C16 | sing | 1.35Å | 1.34Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | N15 | doub | 1.30Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.52Å | |
| C12 | N15 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | N14 | doub | 1.29Å | 1.26Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N14 | H2 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | S02 | C03 | 102.2° | 100.0° |
| S02 | C01 | H011 | 109.5° | 109.5° |
| S02 | C01 | H012 | 109.5° | 109.5° |
| S02 | C01 | H013 | 109.4° | 109.4° |
| S02 | C03 | N04 | 130.0° | 124.9° |
| S02 | C03 | S18 | 120.1° | 124.9° |
| C03 | N04 | C05 | 115.3° | 118.0° |
| N04 | C03 | S18 | 109.7° | 110.2° |
| N04 | C05 | N06 | 126.0° | 129.5° |
| N04 | C05 | C17 | 115.8° | 113.0° |
| C03 | S18 | C17 | 93.3° | 90.3° |
| C05 | N06 | C07 | 122.4° | 121.1° |
| N06 | C05 | C17 | 118.2° | 117.5° |
| N06 | C07 | N08 | 120.7° | 122.7° |
| N06 | C07 | H071 | 119.7° | 118.7° |
| C05 | C17 | S18 | 105.8° | 108.5° |
| C05 | C17 | C09 | 118.5° | 119.3° |
| S18 | C17 | C09 | 135.7° | 132.3° |
| C07 | N08 | C09 | 121.0° | 120.7° |
| N08 | C07 | H071 | 119.6° | 118.7° |
| C17 | C09 | N08 | 119.1° | 118.8° |
| C17 | C09 | N10 | 119.3° | 120.6° |
| N08 | C09 | N10 | 121.6° | 120.6° |
| C09 | N10 | N11 | 125.4° | 126.7° |
| C09 | N10 | C16 | 128.1° | 126.8° |
| N11 | N10 | C16 | 106.5° | 106.5° |
| N10 | N11 | C12 | 107.4° | 106.7° |
| N10 | C16 | N15 | 109.4° | 108.3° |
| N10 | C16 | H161 | 125.3° | 125.8° |
| N11 | C12 | C13 | 122.9° | 125.6° |
| N11 | C12 | N15 | 109.4° | 108.7° |
| C16 | N15 | C12 | 107.2° | 109.9° |
| N15 | C16 | H161 | 125.3° | 125.9° |
| C13 | C12 | N15 | 127.7° | 125.6° |
| C12 | C13 | N14 | 119.6° | 120.0° |
| C12 | C13 | H1 | 120.2° | 120.0° |
| N14 | C13 | H1 | 120.2° | 120.0° |
| C13 | N14 | H2 | 112.0° | 120.1° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | S02 | C03 | N04 | 13.6° | 0.4° |
| C01 | S02 | C03 | S18 | 161.7° | 180.0° |
| S02 | C01 | H011 | H012 | 120.0° | 120.1° |
| S02 | C01 | H011 | H013 | 120.0° | 119.9° |
| S02 | C01 | H012 | H013 | 120.0° | 120.0° |
| S02 | C03 | N04 | S18 | 175.7° | 179.6° |
| S02 | C03 | N04 | C05 | 177.9° | 179.9° |
| S02 | C03 | S18 | C17 | 178.5° | 179.9° |
| C03 | S02 | C01 | H011 | 180.0° | 60.1° |
| C03 | S02 | C01 | H012 | 60.0° | 60.0° |
| C03 | S02 | C01 | H013 | 60.0° | 180.0° |
| C03 | N04 | C05 | N06 | 178.8° | 180.0° |
| C03 | N04 | C05 | C17 | 0.9° | 0.0° |
| N04 | C03 | S18 | C17 | 2.3° | 0.3° |
| C05 | N04 | C03 | S18 | 2.2° | 0.2° |
| N04 | C05 | N06 | C17 | 179.7° | 179.9° |
| N04 | C05 | N06 | C07 | 179.7° | 180.0° |
| N04 | C05 | C17 | S18 | 0.9° | 0.2° |
| N04 | C05 | C17 | C09 | 180.0° | 180.0° |
| C03 | S18 | C17 | C05 | 1.7° | 0.3° |
| C03 | S18 | C17 | C09 | 179.4° | 180.0° |
| N06 | C05 | C17 | S18 | 179.4° | 179.8° |
| C05 | N06 | C07 | N08 | 0.0° | 0.1° |
| N06 | C05 | C17 | C09 | 0.3° | 0.0° |
| C05 | N06 | C07 | H071 | 180.0° | 180.0° |
| C07 | N06 | C05 | C17 | 0.0° | 0.0° |
| N06 | C07 | N08 | H071 | 180.0° | 179.9° |
| N06 | C07 | N08 | C09 | 0.3° | 0.1° |
| C05 | C17 | S18 | C09 | 178.9° | 179.8° |
| C05 | C17 | C09 | N08 | 0.6° | 0.0° |
| C05 | C17 | C09 | N10 | 180.0° | 180.0° |
| S18 | C17 | C09 | N08 | 179.4° | 179.8° |
| S18 | C17 | C09 | N10 | 1.2° | 0.2° |
| C07 | N08 | C09 | C17 | 0.6° | 0.1° |
| C07 | N08 | C09 | N10 | 180.0° | 179.9° |
| C17 | C09 | N08 | N10 | 179.4° | 180.0° |
| C17 | C09 | N10 | N11 | 2.6° | 24.9° |
| C17 | C09 | N10 | C16 | 175.7° | 154.7° |
| N08 | C09 | N10 | N11 | 178.0° | 155.1° |
| N08 | C09 | N10 | C16 | 3.7° | 25.3° |
| C09 | N08 | C07 | H071 | 179.7° | 180.0° |
| C09 | N10 | N11 | C16 | 178.6° | 179.7° |
| C09 | N10 | N11 | C12 | 179.4° | 180.0° |
| C09 | N10 | C16 | N15 | 179.9° | 179.9° |
| C09 | N10 | C16 | H161 | 0.1° | 0.0° |
| N11 | N10 | C16 | N15 | 1.6° | 0.4° |
| N10 | N11 | C12 | C13 | 179.7° | 180.0° |
| N10 | N11 | C12 | N15 | 0.3° | 0.1° |
| N11 | N10 | C16 | H161 | 178.4° | 179.7° |
| C16 | N10 | N11 | C12 | 0.7° | 0.3° |
| N10 | C16 | N15 | H161 | 180.0° | 179.9° |
| N10 | C16 | N15 | C12 | 1.8° | 0.3° |
| N11 | C12 | N15 | C16 | 1.3° | 0.2° |
| N11 | C12 | C13 | N15 | 180.0° | 179.9° |
| N11 | C12 | C13 | N14 | 140.0° | 180.0° |
| N11 | C12 | C13 | H1 | 40.0° | 0.4° |
| C16 | N15 | C12 | C13 | 178.7° | 179.8° |
| C12 | C13 | N14 | H1 | 180.0° | 179.7° |
| C12 | C13 | N14 | H2 | 180.0° | 179.7° |
| N15 | C12 | C13 | N14 | 40.0° | 0.0° |
| N15 | C12 | C13 | H1 | 140.0° | 179.7° |
| C12 | N15 | C16 | H161 | 178.2° | 179.7° |
| H1 | C13 | N14 | H2 | 0.0° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
