A1I96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| N03 | C02 | doub | 1.29Å | 1.36Å | Aromatic |
| C04 | N03 | sing | 1.31Å | 1.47Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C06 | C04 | doub | 1.37Å | 1.42Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.75Å | Aromatic |
| C08 | C06 | sing | 1.47Å | 1.49Å | |
| O09 | C08 | doub | 1.22Å | 1.23Å | |
| N10 | C08 | sing | 1.35Å | 1.47Å | |
| C11 | N10 | sing | 1.38Å | 1.41Å | |
| N12 | C11 | doub | 1.28Å | 1.33Å | |
| C13 | N12 | sing | 1.45Å | 1.50Å | |
| C14 | C13 | sing | 1.54Å | 1.51Å | |
| S15 | C14 | sing | 1.82Å | 1.79Å | |
| C02 | S07 | sing | 1.71Å | 1.79Å | Aromatic |
| C11 | S15 | sing | 1.77Å | 1.87Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | 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 | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 131.3° | 124.7° |
| C01 | C02 | S07 | 117.3° | 124.7° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | N03 | C04 | 112.5° | 117.4° |
| N03 | C02 | S07 | 111.5° | 110.6° |
| N03 | C04 | C05 | 117.3° | 123.0° |
| N03 | C04 | C06 | 113.9° | 114.0° |
| C05 | C04 | C06 | 128.8° | 123.0° |
| C04 | C05 | H053 | 109.5° | 109.4° |
| C04 | C05 | H051 | 109.4° | 109.4° |
| C04 | C05 | H052 | 109.5° | 109.4° |
| C04 | C06 | S07 | 109.3° | 107.6° |
| C04 | C06 | C08 | 128.8° | 126.2° |
| S07 | C06 | C08 | 122.0° | 126.1° |
| C06 | S07 | C02 | 92.9° | 90.4° |
| C06 | C08 | O09 | 116.8° | 119.9° |
| C06 | C08 | N10 | 126.2° | 120.1° |
| O09 | C08 | N10 | 116.9° | 120.0° |
| C08 | N10 | C11 | 131.1° | 120.0° |
| C08 | N10 | H101 | 114.5° | 120.0° |
| N10 | C11 | N12 | 130.8° | 125.0° |
| N10 | C11 | S15 | 118.6° | 125.0° |
| C11 | N10 | H101 | 114.5° | 120.0° |
| C11 | N12 | C13 | 112.2° | 119.9° |
| N12 | C11 | S15 | 110.6° | 110.0° |
| N12 | C13 | C14 | 115.5° | 111.2° |
| N12 | C13 | H132 | 108.0° | 109.2° |
| N12 | C13 | H131 | 107.9° | 109.1° |
| C13 | C14 | S15 | 102.5° | 103.3° |
| C14 | C13 | H132 | 107.9° | 109.2° |
| C14 | C13 | H131 | 108.0° | 109.0° |
| C13 | C14 | H142 | 111.2° | 110.6° |
| C13 | C14 | H141 | 111.2° | 110.6° |
| C14 | S15 | C11 | 93.9° | 95.7° |
| S15 | C14 | H142 | 111.2° | 110.7° |
| S15 | C14 | H141 | 111.2° | 110.9° |
| H132 | C13 | H131 | 109.5° | 109.2° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H053 | C05 | H051 | 109.5° | 109.5° |
| H053 | C05 | H052 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | S07 | 180.0° | 179.7° |
| C01 | C02 | N03 | C04 | 179.5° | 180.0° |
| C01 | C02 | S07 | C06 | 179.6° | 180.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.1° |
| C02 | N03 | C04 | C05 | 179.2° | 180.0° |
| C02 | N03 | C04 | C06 | 0.4° | 0.1° |
| N03 | C02 | S07 | C06 | 0.4° | 0.3° |
| N03 | C02 | C01 | H013 | 0.0° | 179.7° |
| N03 | C02 | C01 | H012 | 120.0° | 59.8° |
| N03 | C02 | C01 | H011 | 120.0° | 60.3° |
| N03 | C04 | C05 | C06 | 179.5° | 179.9° |
| N03 | C04 | C06 | S07 | 0.1° | 0.1° |
| N03 | C04 | C06 | C08 | 179.5° | 180.0° |
| C04 | N03 | C02 | S07 | 0.5° | 0.3° |
| N03 | C04 | C05 | H053 | 0.0° | 90.0° |
| N03 | C04 | C05 | H051 | 120.0° | 150.0° |
| N03 | C04 | C05 | H052 | 120.0° | 30.0° |
| C05 | C04 | C06 | S07 | 179.4° | 179.8° |
| C05 | C04 | C06 | C08 | 0.0° | 0.1° |
| C04 | C05 | H053 | H051 | 120.0° | 120.0° |
| C04 | C05 | H053 | H052 | 120.0° | 119.9° |
| C04 | C05 | H051 | H052 | 120.0° | 119.9° |
| C04 | C06 | S07 | C08 | 179.5° | 179.9° |
| C04 | C06 | C08 | O09 | 167.1° | 0.1° |
| C04 | C06 | C08 | N10 | 14.8° | 180.0° |
| C04 | C06 | S07 | C02 | 0.2° | 0.2° |
| C06 | C04 | C05 | H053 | 179.5° | 89.9° |
| C06 | C04 | C05 | H051 | 59.5° | 30.1° |
| C06 | C04 | C05 | H052 | 60.5° | 150.1° |
| S07 | C06 | C08 | O09 | 13.6° | 179.9° |
| S07 | C06 | C08 | N10 | 164.5° | 0.1° |
| C06 | C08 | O09 | N10 | 178.3° | 180.0° |
| C06 | C08 | N10 | C11 | 179.4° | 180.0° |
| C08 | C06 | S07 | C02 | 179.3° | 179.9° |
| C06 | C08 | N10 | H101 | 0.6° | 0.0° |
| O09 | C08 | N10 | C11 | 1.3° | 0.0° |
| O09 | C08 | N10 | H101 | 178.7° | 180.0° |
| C08 | N10 | C11 | H101 | 180.0° | 180.0° |
| C08 | N10 | C11 | N12 | 179.7° | 180.0° |
| C08 | N10 | C11 | S15 | 0.7° | 0.0° |
| N10 | C11 | N12 | S15 | 179.7° | 180.0° |
| N10 | C11 | N12 | C13 | 179.1° | 180.0° |
| N10 | C11 | S15 | C14 | 168.2° | 180.0° |
| C11 | N12 | C13 | C14 | 17.5° | 0.0° |
| N12 | C11 | S15 | C14 | 11.5° | 0.0° |
| C11 | N12 | C13 | H132 | 103.4° | 120.4° |
| C11 | N12 | C13 | H131 | 138.4° | 120.3° |
| N12 | C11 | N10 | H101 | 0.3° | 0.0° |
| N12 | C13 | C14 | H132 | 120.9° | 120.5° |
| N12 | C13 | C14 | H131 | 120.9° | 120.3° |
| N12 | C13 | C14 | S15 | 24.2° | 0.0° |
| C13 | N12 | C11 | S15 | 1.2° | 0.0° |
| N12 | C13 | H132 | H131 | 117.2° | 119.2° |
| N12 | C13 | C14 | H142 | 143.1° | 118.5° |
| N12 | C13 | C14 | H141 | 94.7° | 118.6° |
| C13 | C14 | S15 | H142 | 118.9° | 118.4° |
| C13 | C14 | S15 | H141 | 118.9° | 118.5° |
| C13 | C14 | S15 | C11 | 19.0° | 0.0° |
| C14 | C13 | H132 | H131 | 117.3° | 119.1° |
| C13 | C14 | H142 | H141 | 123.2° | 122.9° |
| S15 | C14 | C13 | H132 | 96.7° | 120.4° |
| S15 | C14 | C13 | H131 | 145.0° | 120.4° |
| S15 | C14 | H142 | H141 | 123.3° | 123.3° |
| S07 | C02 | C01 | H013 | 180.0° | 0.0° |
| S07 | C02 | C01 | H012 | 60.0° | 119.9° |
| S07 | C02 | C01 | H011 | 59.9° | 120.0° |
| C11 | S15 | C14 | H142 | 137.9° | 118.4° |
| C11 | S15 | C14 | H141 | 99.9° | 118.5° |
| S15 | C11 | N10 | H101 | 179.3° | 180.0° |
| H132 | C13 | C14 | H142 | 22.2° | 2.0° |
| H132 | C13 | C14 | H141 | 144.4° | 120.9° |
| H131 | C13 | C14 | H142 | 96.1° | 121.2° |
| H131 | C13 | C14 | H141 | 26.1° | 1.7° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H053 | C05 | H051 | H052 | 120.0° | 120.1° |
