A1C1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.26Å | |
| O03 | C02 | sing | 1.35Å | 1.26Å | |
| C04 | C02 | sing | 1.46Å | 1.53Å | |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| O08 | S07 | doub | 1.42Å | 1.46Å | |
| O09 | S07 | doub | 1.42Å | 1.46Å | |
| N10 | S07 | sing | 1.66Å | 1.70Å | |
| C11 | N10 | sing | 1.47Å | 1.45Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| F18 | C17 | sing | 1.35Å | 1.37Å | |
| S07 | C06 | sing | 1.76Å | 1.81Å | |
| C19 | C06 | doub | 1.36Å | 1.38Å | Aromatic |
| N20 | C19 | sing | 1.35Å | 1.32Å | Aromatic |
| C04 | N20 | sing | 1.38Å | 1.32Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 120.5° | 120.0° |
| O01 | C02 | C04 | 120.1° | 120.0° |
| O03 | C02 | C04 | 119.4° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.1° |
| C02 | C04 | C05 | 124.0° | 126.3° |
| C02 | C04 | N20 | 127.1° | 126.3° |
| C04 | C05 | C06 | 106.1° | 107.0° |
| C05 | C04 | N20 | 109.0° | 107.4° |
| C04 | C05 | H051 | 126.9° | 126.5° |
| C05 | C06 | S07 | 124.4° | 126.1° |
| C05 | C06 | C19 | 106.9° | 107.8° |
| C06 | C05 | H051 | 126.9° | 126.5° |
| O08 | S07 | O09 | 99.6° | 123.1° |
| O08 | S07 | N10 | 113.7° | 106.4° |
| O08 | S07 | C06 | 113.5° | 106.4° |
| O09 | S07 | N10 | 112.2° | 106.4° |
| O09 | S07 | C06 | 110.7° | 106.4° |
| S07 | N10 | C11 | 117.4° | 120.0° |
| N10 | S07 | C06 | 107.1° | 107.2° |
| S07 | N10 | H101 | 107.5° | 120.0° |
| N10 | C11 | C12 | 114.2° | 109.5° |
| N10 | C11 | H112 | 108.3° | 109.4° |
| N10 | C11 | H111 | 108.3° | 109.4° |
| C11 | N10 | H101 | 107.4° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C11 | C12 | C17 | 120.5° | 120.0° |
| C12 | C11 | H112 | 108.3° | 109.5° |
| C12 | C11 | H111 | 108.3° | 109.5° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C13 | C12 | C17 | 120.2° | 120.0° |
| C12 | C13 | H131 | 120.1° | 119.9° |
| C13 | C14 | C15 | 120.0° | 120.1° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C15 | C14 | H141 | 120.0° | 119.9° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | H151 | 120.0° | 120.0° |
| C15 | C16 | H161 | 120.0° | 120.1° |
| C16 | C17 | F18 | 119.5° | 120.0° |
| C16 | C17 | C12 | 119.9° | 119.9° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| F18 | C17 | C12 | 120.6° | 120.0° |
| S07 | C06 | C19 | 128.7° | 126.1° |
| C06 | C19 | N20 | 108.2° | 109.0° |
| C06 | C19 | H191 | 125.9° | 125.5° |
| C19 | N20 | C04 | 109.8° | 108.8° |
| N20 | C19 | H191 | 125.9° | 125.5° |
| C19 | N20 | H201 | 125.1° | 125.7° |
| C04 | N20 | H201 | 125.1° | 125.6° |
| H112 | C11 | H111 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 179.3° | 180.0° |
| O01 | C02 | C04 | C05 | 133.6° | 0.2° |
| O01 | C02 | C04 | N20 | 46.1° | 180.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.1° |
| O03 | C02 | C04 | C05 | 45.7° | 179.8° |
| O03 | C02 | C04 | N20 | 134.6° | 0.0° |
| C02 | C04 | C05 | N20 | 179.8° | 179.8° |
| C02 | C04 | C05 | C06 | 179.9° | 180.0° |
| C02 | C04 | N20 | C19 | 179.9° | 179.8° |
| C02 | C04 | C05 | H051 | 0.2° | 0.1° |
| C02 | C04 | N20 | H201 | 0.1° | 0.1° |
| C04 | C02 | O03 | H1 | 179.3° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | S07 | 179.9° | 180.0° |
| C04 | C05 | C06 | C19 | 0.4° | 0.0° |
| C05 | C04 | N20 | C19 | 0.1° | 0.4° |
| C05 | C04 | N20 | H201 | 179.9° | 179.7° |
| C05 | C06 | S07 | O08 | 158.4° | 156.5° |
| C05 | C06 | S07 | O09 | 47.4° | 23.6° |
| C05 | C06 | S07 | N10 | 75.3° | 90.0° |
| C05 | C06 | S07 | C19 | 179.3° | 180.0° |
| C05 | C06 | C19 | N20 | 0.4° | 0.3° |
| C06 | C05 | C04 | N20 | 0.3° | 0.2° |
| C05 | C06 | C19 | H191 | 179.6° | 180.0° |
| O08 | S07 | O09 | N10 | 120.6° | 122.9° |
| O08 | S07 | O09 | C06 | 119.7° | 122.9° |
| O08 | S07 | N10 | C06 | 126.2° | 113.6° |
| O08 | S07 | N10 | C11 | 151.8° | 48.6° |
| O08 | S07 | C06 | C19 | 22.3° | 23.5° |
| O08 | S07 | N10 | H101 | 87.1° | 131.4° |
| O09 | S07 | N10 | C06 | 121.7° | 113.5° |
| O09 | S07 | N10 | C11 | 39.6° | 178.6° |
| O09 | S07 | C06 | C19 | 133.4° | 156.4° |
| O09 | S07 | N10 | H101 | 160.8° | 1.5° |
| S07 | N10 | C11 | H101 | 121.1° | 180.0° |
| S07 | N10 | C11 | C12 | 145.3° | 165.0° |
| N10 | S07 | C06 | C19 | 104.0° | 90.0° |
| S07 | N10 | C11 | H112 | 94.0° | 45.0° |
| S07 | N10 | C11 | H111 | 24.6° | 75.0° |
| N10 | C11 | C12 | H112 | 120.7° | 120.0° |
| N10 | C11 | C12 | H111 | 120.7° | 120.0° |
| N10 | C11 | C12 | C13 | 77.5° | 105.0° |
| C11 | N10 | S07 | C06 | 82.1° | 65.0° |
| N10 | C11 | C12 | C17 | 104.2° | 75.0° |
| N10 | C11 | H112 | H111 | 117.8° | 119.9° |
| C11 | C12 | C13 | C17 | 178.2° | 180.0° |
| C11 | C12 | C13 | C14 | 179.2° | 179.8° |
| C11 | C12 | C17 | C16 | 179.2° | 179.5° |
| C11 | C12 | C17 | F18 | 1.3° | 0.0° |
| C11 | C12 | C13 | H131 | 0.8° | 0.0° |
| C12 | C11 | H112 | H111 | 117.8° | 120.1° |
| C12 | C11 | N10 | H101 | 24.1° | 15.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C13 | C12 | C17 | C16 | 0.9° | 0.5° |
| C13 | C12 | C17 | F18 | 179.5° | 180.0° |
| C13 | C12 | C11 | H112 | 43.1° | 135.0° |
| C13 | C12 | C11 | H111 | 161.7° | 15.0° |
| C12 | C13 | C14 | H141 | 179.5° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C13 | C12 | C17 | 1.0° | 0.2° |
| C13 | C14 | C15 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C15 | C14 | C13 | H131 | 179.5° | 179.7° |
| C14 | C15 | C16 | H161 | 180.0° | 179.7° |
| C15 | C16 | C17 | H161 | 180.0° | 179.5° |
| C15 | C16 | C17 | F18 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.4° | 0.4° |
| C16 | C15 | C14 | H141 | 180.0° | 180.0° |
| C16 | C17 | F18 | C12 | 179.6° | 179.6° |
| C17 | C16 | C15 | H151 | 180.0° | 179.8° |
| F18 | C17 | C16 | H161 | 0.0° | 0.4° |
| S07 | C06 | C19 | N20 | 179.8° | 179.7° |
| S07 | C06 | C05 | H051 | 0.1° | 0.1° |
| S07 | C06 | C19 | H191 | 0.2° | 0.0° |
| C06 | S07 | N10 | H101 | 39.0° | 115.0° |
| C06 | C19 | N20 | H191 | 180.0° | 179.7° |
| C06 | C19 | N20 | C04 | 0.2° | 0.4° |
| C19 | C06 | C05 | H051 | 179.6° | 179.9° |
| C06 | C19 | N20 | H201 | 179.8° | 179.7° |
| C19 | N20 | C04 | H201 | 180.0° | 179.9° |
| N20 | C04 | C05 | H051 | 179.7° | 179.7° |
| C04 | N20 | C19 | H191 | 179.8° | 179.9° |
| C17 | C12 | C13 | H131 | 179.0° | 180.0° |
| C17 | C12 | C11 | H112 | 135.1° | 45.0° |
| C17 | C12 | C11 | H111 | 16.5° | 165.0° |
| C12 | C17 | C16 | H161 | 179.6° | 180.0° |
| H131 | C13 | C14 | H141 | 0.5° | 0.2° |
| H151 | C15 | C14 | H141 | 0.0° | 0.0° |
| H151 | C15 | C16 | H161 | 0.0° | 0.2° |
| H112 | C11 | N10 | H101 | 144.8° | 135.0° |
| H111 | C11 | N10 | H101 | 96.6° | 105.1° |
| H191 | C19 | N20 | H201 | 0.2° | 0.0° |
