A1EQP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.37Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.43Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | O05 | sing | 1.35Å | 1.30Å | Aromatic |
| O05 | C01 | sing | 1.34Å | 1.30Å | Aromatic |
| C06 | O07 | doub | 1.22Å | 1.19Å | |
| C06 | N08 | sing | 1.35Å | 1.46Å | |
| N08 | C09 | sing | 1.47Å | 1.45Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C06 | C04 | sing | 1.46Å | 1.53Å | |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.36Å | |
| C17 | O21 | sing | 1.36Å | 1.40Å | |
| N22 | C23 | sing | 1.47Å | 1.68Å | |
| C23 | C24 | sing | 1.49Å | 1.43Å | |
| C24 | N25 | sing | 1.34Å | 1.59Å | |
| N25 | S26 | sing | 1.66Å | 1.69Å | |
| S26 | N22 | sing | 1.67Å | 1.40Å | |
| S26 | O27 | doub | 1.42Å | 1.46Å | |
| S26 | O28 | doub | 1.42Å | 1.46Å | |
| C24 | O29 | doub | 1.21Å | 1.18Å | |
| C18 | N22 | sing | 1.40Å | 1.45Å | |
| C01 | C15 | sing | 1.48Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | 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 | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 103.7° | 107.1° |
| C02 | C01 | O05 | 109.5° | 108.7° |
| C02 | C01 | C15 | 126.1° | 125.6° |
| C01 | C02 | H021 | 128.2° | 126.4° |
| C02 | C03 | C04 | 106.6° | 106.8° |
| C03 | C02 | H021 | 128.1° | 126.5° |
| C02 | C03 | H031 | 126.7° | 126.6° |
| C03 | C04 | O05 | 107.4° | 108.1° |
| C03 | C04 | C06 | 129.8° | 126.0° |
| C04 | C03 | H031 | 126.7° | 126.6° |
| C04 | O05 | C01 | 112.7° | 109.3° |
| O05 | C04 | C06 | 122.8° | 125.9° |
| O05 | C01 | C15 | 124.4° | 125.7° |
| O07 | C06 | N08 | 117.3° | 120.0° |
| O07 | C06 | C04 | 116.9° | 120.0° |
| C06 | N08 | C09 | 125.7° | 120.0° |
| N08 | C06 | C04 | 125.8° | 120.0° |
| C06 | N08 | H081 | 117.1° | 120.1° |
| N08 | C09 | C10 | 110.5° | 109.5° |
| N08 | C09 | H092 | 109.2° | 109.4° |
| N08 | C09 | H091 | 109.2° | 109.4° |
| C09 | N08 | H081 | 117.2° | 119.9° |
| C09 | C10 | C11 | 112.7° | 109.5° |
| C09 | C10 | H101 | 108.7° | 109.5° |
| C09 | C10 | H102 | 108.7° | 109.5° |
| C10 | C09 | H092 | 109.2° | 109.5° |
| C10 | C09 | H091 | 109.2° | 109.5° |
| C10 | C11 | C12 | 111.0° | 109.5° |
| C10 | C11 | C13 | 111.7° | 109.5° |
| C11 | C10 | H101 | 108.6° | 109.4° |
| C11 | C10 | H102 | 108.7° | 109.5° |
| C10 | C11 | H111 | 107.7° | 109.5° |
| C12 | C11 | C13 | 111.0° | 109.5° |
| C12 | C11 | H111 | 107.7° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C11 | C13 | H132 | 109.5° | 109.5° |
| C11 | C13 | H131 | 109.5° | 109.4° |
| C11 | C13 | H133 | 109.5° | 109.5° |
| C13 | C11 | H111 | 107.7° | 109.5° |
| C14 | C15 | C16 | 120.0° | 119.9° |
| C15 | C14 | C19 | 119.7° | 120.0° |
| C14 | C15 | C01 | 119.8° | 120.1° |
| C15 | C14 | H141 | 120.2° | 120.0° |
| C15 | C16 | C17 | 120.3° | 119.9° |
| C16 | C15 | C01 | 120.1° | 120.1° |
| C15 | C16 | H161 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C16 | C17 | O21 | 119.8° | 120.0° |
| C17 | C16 | H161 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C18 | C17 | O21 | 120.6° | 120.0° |
| C17 | C18 | N22 | 122.4° | 120.0° |
| C18 | C19 | C14 | 120.5° | 120.1° |
| C18 | C19 | F20 | 119.4° | 119.9° |
| C19 | C18 | N22 | 117.6° | 119.9° |
| C14 | C19 | F20 | 120.0° | 120.0° |
| C19 | C14 | H141 | 120.2° | 120.0° |
| C17 | O21 | H211 | 109.5° | 114.0° |
| N22 | C23 | C24 | 109.6° | 111.3° |
| C23 | N22 | S26 | 109.7° | 104.2° |
| C23 | N22 | C18 | 123.6° | 127.9° |
| N22 | C23 | H232 | 109.5° | 109.1° |
| N22 | C23 | H231 | 109.5° | 109.1° |
| C23 | C24 | N25 | 107.3° | 114.8° |
| C23 | C24 | O29 | 126.3° | 122.6° |
| C24 | C23 | H232 | 109.4° | 109.1° |
| C24 | C23 | H231 | 109.5° | 109.1° |
| C24 | N25 | S26 | 107.1° | 107.5° |
| N25 | C24 | O29 | 126.4° | 122.6° |
| C24 | N25 | H251 | 126.4° | 126.3° |
| N25 | S26 | N22 | 105.9° | 102.2° |
| N25 | S26 | O27 | 108.0° | 107.2° |
| N25 | S26 | O28 | 107.2° | 107.2° |
| S26 | N25 | H251 | 126.4° | 126.2° |
| N22 | S26 | O27 | 107.7° | 107.2° |
| N22 | S26 | O28 | 108.8° | 107.2° |
| S26 | N22 | C18 | 126.7° | 127.9° |
| O27 | S26 | O28 | 118.5° | 123.9° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.4° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.4° | 109.4° |
| H232 | C23 | H231 | 109.4° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C02 | C01 | O05 | C04 | 0.1° | 0.5° |
| C02 | C01 | O05 | C15 | 179.7° | 179.7° |
| C02 | C01 | C15 | C14 | 12.7° | 0.3° |
| C02 | C01 | C15 | C16 | 168.0° | 180.0° |
| C01 | C02 | C03 | H031 | 179.8° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | O05 | 0.2° | 0.2° |
| C03 | C02 | C01 | O05 | 0.2° | 0.3° |
| C02 | C03 | C04 | C06 | 179.7° | 179.9° |
| C03 | C02 | C01 | C15 | 179.9° | 180.0° |
| C03 | C04 | O05 | C06 | 179.6° | 179.7° |
| C03 | C04 | O05 | C01 | 0.1° | 0.4° |
| C03 | C04 | C06 | O07 | 174.2° | 0.0° |
| C03 | C04 | C06 | N08 | 5.6° | 180.0° |
| C04 | C03 | C02 | H021 | 179.8° | 179.9° |
| O05 | C04 | C06 | O07 | 5.3° | 179.7° |
| O05 | C04 | C06 | N08 | 174.8° | 0.4° |
| C04 | O05 | C01 | C15 | 179.8° | 179.8° |
| O05 | C04 | C03 | H031 | 179.8° | 179.7° |
| C01 | O05 | C04 | C06 | 179.7° | 179.9° |
| O05 | C01 | C15 | C14 | 167.0° | 180.0° |
| O05 | C01 | C15 | C16 | 12.3° | 0.3° |
| O05 | C01 | C02 | H021 | 179.9° | 179.8° |
| O07 | C06 | N08 | C04 | 179.9° | 180.0° |
| O07 | C06 | N08 | C09 | 179.9° | 0.0° |
| O07 | C06 | N08 | H081 | 0.1° | 180.0° |
| C06 | N08 | C09 | H081 | 180.0° | 180.0° |
| C06 | N08 | C09 | C10 | 108.0° | 180.0° |
| C06 | N08 | C09 | H092 | 12.1° | 59.9° |
| C06 | N08 | C09 | H091 | 131.8° | 60.0° |
| N08 | C09 | C10 | H092 | 120.2° | 120.0° |
| N08 | C09 | C10 | H091 | 120.1° | 120.0° |
| N08 | C09 | C10 | C11 | 108.9° | 180.0° |
| C09 | N08 | C06 | C04 | 0.2° | 180.0° |
| N08 | C09 | C10 | H101 | 11.5° | 60.0° |
| N08 | C09 | C10 | H102 | 130.6° | 60.0° |
| N08 | C09 | H092 | H091 | 119.5° | 119.9° |
| C09 | C10 | C11 | H101 | 120.5° | 120.0° |
| C09 | C10 | C11 | H102 | 120.5° | 120.0° |
| C09 | C10 | C11 | C12 | 165.2° | 65.0° |
| C09 | C10 | C11 | C13 | 40.8° | 175.0° |
| C09 | C10 | H101 | H102 | 118.5° | 120.0° |
| C10 | C09 | H092 | H091 | 119.6° | 120.0° |
| C09 | C10 | C11 | H111 | 77.2° | 55.0° |
| C10 | C09 | N08 | H081 | 72.0° | 0.0° |
| C10 | C11 | C12 | C13 | 124.8° | 120.0° |
| C10 | C11 | C12 | H111 | 117.6° | 120.0° |
| C10 | C11 | C13 | H111 | 118.0° | 120.0° |
| C11 | C10 | H101 | H102 | 118.5° | 120.0° |
| C10 | C11 | C13 | H132 | 180.0° | 60.0° |
| C10 | C11 | C13 | H131 | 60.0° | 180.0° |
| C10 | C11 | C13 | H133 | 60.0° | 60.0° |
| C11 | C10 | C09 | H092 | 130.9° | 60.0° |
| C11 | C10 | C09 | H091 | 11.2° | 60.0° |
| C10 | C11 | C12 | H121 | 180.0° | 60.0° |
| C10 | C11 | C12 | H122 | 60.0° | 180.0° |
| C10 | C11 | C12 | H123 | 60.0° | 60.0° |
| C12 | C11 | C13 | H111 | 117.6° | 120.0° |
| C12 | C11 | C10 | H101 | 74.3° | 175.0° |
| C12 | C11 | C10 | H102 | 44.8° | 55.0° |
| C12 | C11 | C13 | H132 | 55.6° | 60.0° |
| C12 | C11 | C13 | H131 | 64.4° | 60.0° |
| C12 | C11 | C13 | H133 | 175.6° | 180.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C13 | C11 | C10 | H101 | 161.3° | 55.0° |
| C13 | C11 | C10 | H102 | 79.7° | 65.0° |
| C11 | C13 | H132 | H131 | 120.0° | 119.9° |
| C11 | C13 | H132 | H133 | 120.0° | 120.0° |
| C11 | C13 | H131 | H133 | 120.0° | 120.0° |
| C13 | C11 | C12 | H121 | 55.2° | 180.0° |
| C13 | C11 | C12 | H122 | 175.2° | 60.0° |
| C13 | C11 | C12 | H123 | 64.8° | 60.0° |
| C06 | C04 | C03 | H031 | 0.2° | 0.0° |
| C04 | C06 | N08 | H081 | 179.8° | 0.0° |
| C14 | C15 | C16 | C01 | 179.3° | 179.7° |
| C14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C15 | C14 | C19 | H141 | 180.0° | 180.0° |
| C15 | C14 | C19 | F20 | 179.8° | 179.7° |
| C14 | C15 | C16 | H161 | 179.6° | 179.7° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.6° |
| C16 | C15 | C14 | C19 | 0.4° | 0.0° |
| C15 | C16 | C17 | O21 | 179.8° | 180.0° |
| C16 | C15 | C14 | H141 | 179.6° | 180.0° |
| C16 | C17 | C18 | O21 | 179.7° | 179.4° |
| C16 | C17 | C18 | C19 | 0.6° | 0.5° |
| C16 | C17 | C18 | N22 | 179.4° | 179.4° |
| C17 | C16 | C15 | C01 | 179.7° | 180.0° |
| C16 | C17 | O21 | H211 | 143.2° | 89.5° |
| C17 | C18 | C19 | N22 | 178.9° | 179.9° |
| C17 | C18 | C19 | C14 | 0.6° | 0.2° |
| C17 | C18 | C19 | F20 | 179.7° | 180.0° |
| C17 | C18 | N22 | C23 | 96.0° | 90.0° |
| C17 | C18 | N22 | S26 | 85.5° | 90.0° |
| C18 | C17 | C16 | H161 | 179.9° | 179.5° |
| C18 | C17 | O21 | H211 | 36.5° | 89.9° |
| C18 | C19 | C14 | F20 | 179.7° | 179.8° |
| C19 | C18 | C17 | O21 | 179.7° | 179.9° |
| C19 | C18 | N22 | C23 | 82.8° | 90.1° |
| C19 | C18 | N22 | S26 | 95.6° | 89.9° |
| C18 | C19 | C14 | H141 | 179.9° | 179.9° |
| C14 | C19 | C18 | N22 | 179.4° | 179.7° |
| C19 | C14 | C15 | C01 | 179.7° | 179.7° |
| F20 | C19 | C18 | N22 | 0.8° | 0.1° |
| F20 | C19 | C14 | H141 | 0.1° | 0.3° |
| O21 | C17 | C18 | N22 | 0.9° | 0.0° |
| O21 | C17 | C16 | H161 | 0.2° | 0.1° |
| N22 | C23 | C24 | H232 | 120.0° | 120.5° |
| N22 | C23 | C24 | H231 | 120.0° | 120.4° |
| N22 | C23 | C24 | N25 | 3.7° | 0.1° |
| C23 | N22 | S26 | N25 | 6.0° | 0.0° |
| C23 | N22 | S26 | C18 | 178.6° | 180.0° |
| C23 | N22 | S26 | O27 | 109.3° | 112.5° |
| C23 | N22 | S26 | O28 | 121.1° | 112.5° |
| N22 | C23 | C24 | O29 | 176.8° | 179.7° |
| N22 | C23 | H232 | H231 | 120.0° | 119.1° |
| C23 | C24 | N25 | O29 | 179.5° | 179.6° |
| C23 | C24 | N25 | S26 | 0.2° | 0.1° |
| C24 | C23 | N22 | S26 | 6.7° | 0.0° |
| C24 | C23 | N22 | C18 | 174.6° | 180.0° |
| C24 | C23 | H232 | H231 | 120.0° | 119.1° |
| C23 | C24 | N25 | H251 | 179.8° | 179.7° |
| C24 | N25 | S26 | H251 | 180.0° | 179.8° |
| C24 | N25 | S26 | N22 | 4.0° | 0.0° |
| C24 | N25 | S26 | O27 | 111.1° | 112.6° |
| C24 | N25 | S26 | O28 | 120.1° | 112.5° |
| N25 | C24 | C23 | H232 | 116.3° | 120.5° |
| N25 | C24 | C23 | H231 | 123.7° | 120.4° |
| N25 | S26 | N22 | O27 | 115.3° | 112.5° |
| N25 | S26 | N22 | O28 | 115.0° | 112.5° |
| N25 | S26 | O27 | O28 | 122.1° | 125.4° |
| S26 | N25 | C24 | O29 | 179.7° | 179.7° |
| N25 | S26 | N22 | C18 | 175.3° | 180.0° |
| N22 | S26 | O27 | O28 | 123.9° | 125.4° |
| S26 | N22 | C23 | H232 | 113.3° | 120.5° |
| S26 | N22 | C23 | H231 | 126.7° | 120.4° |
| N22 | S26 | N25 | H251 | 176.0° | 179.8° |
| O27 | S26 | N22 | C18 | 69.3° | 67.5° |
| O27 | S26 | N25 | H251 | 68.8° | 67.2° |
| O28 | S26 | N22 | C18 | 60.3° | 67.5° |
| O28 | S26 | N25 | H251 | 60.0° | 67.7° |
| O29 | C24 | C23 | H232 | 63.2° | 59.8° |
| O29 | C24 | C23 | H231 | 56.8° | 59.3° |
| O29 | C24 | N25 | H251 | 0.3° | 0.1° |
| C18 | N22 | C23 | H232 | 65.4° | 59.5° |
| C18 | N22 | C23 | H231 | 54.6° | 59.6° |
| C15 | C01 | C02 | H021 | 0.2° | 0.1° |
| C01 | C15 | C14 | H141 | 0.3° | 0.3° |
| C01 | C15 | C16 | H161 | 0.3° | 0.0° |
| H101 | C10 | C09 | H092 | 108.6° | 60.0° |
| H101 | C10 | C09 | H091 | 131.7° | 180.0° |
| H101 | C10 | C11 | H111 | 43.3° | 65.0° |
| H102 | C10 | C09 | H092 | 10.4° | 180.0° |
| H102 | C10 | C09 | H091 | 109.3° | 60.0° |
| H102 | C10 | C11 | H111 | 162.4° | 175.0° |
| H132 | C13 | H131 | H133 | 120.0° | 120.0° |
| H132 | C13 | C11 | H111 | 62.0° | 180.0° |
| H131 | C13 | C11 | H111 | 178.0° | 60.0° |
| H133 | C13 | C11 | H111 | 58.0° | 60.0° |
| H021 | C02 | C03 | H031 | 0.2° | 0.1° |
| H092 | C09 | N08 | H081 | 167.9° | 120.0° |
| H091 | C09 | N08 | H081 | 48.2° | 120.0° |
| H111 | C11 | C12 | H121 | 62.4° | 60.0° |
| H111 | C11 | C12 | H122 | 57.6° | 60.0° |
| H111 | C11 | C12 | H123 | 177.6° | 180.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
