A1AIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | N27 | sing | 1.32Å | 1.32Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N27 | C22 | doub | 1.33Å | 1.35Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.35Å | Aromatic |
| C22 | C11 | sing | 1.51Å | 1.54Å | |
| C23 | C28 | sing | 1.50Å | 1.54Å | |
| F08 | C06 | sing | 1.40Å | 1.36Å | |
| F09 | C06 | sing | 1.40Å | 1.36Å | |
| C06 | C04 | sing | 1.53Å | 1.52Å | |
| C06 | F07 | sing | 1.40Å | 1.36Å | |
| C11 | N10 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C04 | N03 | sing | 1.47Å | 1.45Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C02 | sing | 1.35Å | 1.47Å | |
| N10 | C29 | sing | 1.47Å | 1.47Å | |
| N03 | C02 | sing | 1.35Å | 1.46Å | |
| C12 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| F18 | C16 | sing | 1.40Å | 1.36Å | |
| C16 | F17 | sing | 1.40Å | 1.36Å | |
| C16 | F19 | sing | 1.40Å | 1.36Å | |
| C04 | H041 | 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 | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C26 | N27 | 120.8° | 120.6° |
| C26 | C25 | C24 | 119.4° | 118.9° |
| C26 | C25 | H251 | 120.3° | 120.5° |
| C25 | C26 | H261 | 119.6° | 119.7° |
| C26 | N27 | C22 | 122.5° | 122.3° |
| N27 | C26 | H261 | 119.6° | 119.7° |
| C25 | C24 | C23 | 117.0° | 118.9° |
| C25 | C24 | H241 | 121.5° | 120.5° |
| C24 | C25 | H251 | 120.3° | 120.6° |
| N27 | C22 | C23 | 118.6° | 120.3° |
| N27 | C22 | C11 | 119.5° | 117.6° |
| C24 | C23 | C22 | 121.6° | 119.0° |
| C24 | C23 | C28 | 116.7° | 117.8° |
| C23 | C24 | H241 | 121.5° | 120.5° |
| C23 | C22 | C11 | 121.9° | 122.1° |
| C22 | C23 | C28 | 121.7° | 123.2° |
| C22 | C11 | N10 | 114.8° | 109.7° |
| C22 | C11 | C12 | 107.8° | 109.4° |
| C22 | C11 | H111 | 107.8° | 109.4° |
| C23 | C28 | C29 | 112.7° | 110.8° |
| C23 | C28 | H282 | 108.7° | 109.3° |
| C23 | C28 | H281 | 108.6° | 109.3° |
| F08 | C06 | F09 | 109.5° | 109.5° |
| F08 | C06 | C04 | 109.7° | 109.5° |
| F08 | C06 | F07 | 109.7° | 109.5° |
| F09 | C06 | C04 | 109.2° | 109.5° |
| F09 | C06 | F07 | 109.4° | 109.4° |
| C04 | C06 | F07 | 109.4° | 109.5° |
| C06 | C04 | C05 | 108.7° | 109.5° |
| C06 | C04 | N03 | 107.5° | 109.5° |
| C06 | C04 | H041 | 109.7° | 109.5° |
| N10 | C11 | C12 | 109.7° | 109.4° |
| C11 | N10 | C02 | 127.9° | 121.4° |
| C11 | N10 | C29 | 114.3° | 117.3° |
| N10 | C11 | H111 | 108.8° | 109.4° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C11 | C12 | C21 | 121.2° | 120.0° |
| C12 | C11 | H111 | 107.7° | 109.4° |
| C05 | C04 | N03 | 110.4° | 109.5° |
| C05 | C04 | H041 | 109.7° | 109.5° |
| C04 | C05 | H053 | 109.5° | 109.5° |
| C04 | C05 | H051 | 109.5° | 109.4° |
| C04 | C05 | H052 | 109.5° | 109.4° |
| C04 | N03 | C02 | 127.6° | 120.0° |
| N03 | C04 | H041 | 110.8° | 109.4° |
| C04 | N03 | H031 | 116.2° | 120.0° |
| C28 | C29 | N10 | 114.4° | 107.9° |
| C29 | C28 | H282 | 108.7° | 109.2° |
| C29 | C28 | H281 | 108.6° | 109.2° |
| C28 | C29 | H291 | 108.3° | 109.8° |
| C28 | C29 | H292 | 108.2° | 109.8° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C13 | C12 | C21 | 119.0° | 119.9° |
| C12 | C13 | H131 | 119.7° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C14 | C13 | H131 | 119.7° | 120.0° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C02 | N10 | C29 | 117.9° | 121.3° |
| N10 | C02 | N03 | 130.0° | 120.0° |
| N10 | C02 | O01 | 116.2° | 120.0° |
| N10 | C29 | H291 | 108.2° | 109.8° |
| N10 | C29 | H292 | 108.3° | 109.8° |
| N03 | C02 | O01 | 113.8° | 120.0° |
| C02 | N03 | H031 | 116.2° | 120.0° |
| C12 | C21 | C20 | 120.5° | 120.0° |
| C12 | C21 | H211 | 119.7° | 120.0° |
| C14 | C15 | C20 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C15 | C14 | H141 | 119.9° | 120.0° |
| C21 | C20 | C15 | 120.1° | 120.0° |
| C21 | C20 | H201 | 119.9° | 119.9° |
| C20 | C21 | H211 | 119.7° | 120.0° |
| C20 | C15 | C16 | 120.2° | 120.0° |
| C15 | C20 | H201 | 119.9° | 120.0° |
| C15 | C16 | F18 | 109.4° | 109.5° |
| C15 | C16 | F17 | 109.5° | 109.5° |
| C15 | C16 | F19 | 109.5° | 109.4° |
| F18 | C16 | F17 | 109.5° | 109.5° |
| F18 | C16 | F19 | 109.6° | 109.5° |
| F17 | C16 | F19 | 109.4° | 109.4° |
| H053 | C05 | H051 | 109.5° | 109.5° |
| H053 | C05 | H052 | 109.4° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.1° |
| H291 | C29 | H292 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C26 | N27 | H261 | 180.0° | 180.0° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C25 | C26 | N27 | C22 | 0.4° | 0.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.1° |
| C26 | C25 | C24 | H241 | 179.9° | 180.0° |
| N27 | C26 | C25 | C24 | 0.2° | 0.2° |
| C26 | N27 | C22 | C23 | 0.5° | 0.4° |
| C26 | N27 | C22 | C11 | 179.9° | 179.5° |
| N27 | C26 | C25 | H251 | 179.8° | 179.8° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.2° | 0.3° |
| C25 | C24 | C23 | C28 | 180.0° | 179.5° |
| C24 | C25 | C26 | H261 | 179.9° | 179.8° |
| N27 | C22 | C23 | C24 | 0.4° | 0.5° |
| N27 | C22 | C23 | C11 | 179.6° | 179.8° |
| N27 | C22 | C23 | C28 | 179.8° | 179.2° |
| N27 | C22 | C11 | N10 | 166.0° | 168.8° |
| N27 | C22 | C11 | C12 | 71.4° | 71.2° |
| N27 | C22 | C11 | H111 | 44.5° | 48.7° |
| C22 | N27 | C26 | H261 | 179.7° | 180.0° |
| C24 | C23 | C22 | C28 | 179.8° | 179.8° |
| C24 | C23 | C22 | C11 | 180.0° | 179.3° |
| C24 | C23 | C28 | C29 | 168.0° | 160.6° |
| C23 | C24 | C25 | H251 | 179.9° | 179.9° |
| C24 | C23 | C28 | H282 | 47.5° | 40.3° |
| C24 | C23 | C28 | H281 | 71.5° | 79.1° |
| C23 | C22 | C11 | N10 | 13.6° | 11.4° |
| C23 | C22 | C11 | C12 | 109.0° | 108.7° |
| C22 | C23 | C28 | C29 | 11.8° | 19.6° |
| C23 | C22 | C11 | H111 | 135.1° | 131.4° |
| C22 | C23 | C24 | H241 | 179.8° | 179.7° |
| C22 | C23 | C28 | H282 | 132.4° | 139.9° |
| C22 | C23 | C28 | H281 | 108.6° | 100.7° |
| C11 | C22 | C23 | C28 | 0.2° | 0.9° |
| C22 | C11 | N10 | C12 | 121.5° | 120.1° |
| C22 | C11 | N10 | H111 | 120.9° | 120.0° |
| C22 | C11 | C12 | H111 | 116.0° | 119.9° |
| C22 | C11 | C12 | C13 | 53.1° | 124.9° |
| C22 | C11 | N10 | C02 | 139.6° | 135.5° |
| C22 | C11 | N10 | C29 | 40.4° | 44.6° |
| C22 | C11 | C12 | C21 | 127.2° | 54.8° |
| C23 | C28 | C29 | H282 | 120.5° | 120.4° |
| C23 | C28 | C29 | H281 | 120.5° | 120.4° |
| C23 | C28 | C29 | N10 | 38.3° | 47.2° |
| C28 | C23 | C24 | H241 | 0.0° | 0.5° |
| C23 | C28 | H282 | H281 | 118.5° | 119.4° |
| C23 | C28 | C29 | H291 | 82.4° | 72.5° |
| C23 | C28 | C29 | H292 | 159.0° | 166.8° |
| F08 | C06 | F09 | C04 | 120.1° | 120.0° |
| F08 | C06 | F09 | F07 | 120.2° | 120.0° |
| F08 | C06 | C04 | F07 | 120.4° | 120.0° |
| F08 | C06 | C04 | C05 | 59.5° | 180.0° |
| F08 | C06 | C04 | N03 | 179.0° | 60.0° |
| F08 | C06 | C04 | H041 | 60.5° | 60.0° |
| F09 | C06 | C04 | F07 | 119.7° | 120.0° |
| F09 | C06 | C04 | C05 | 179.5° | 60.0° |
| F09 | C06 | C04 | N03 | 61.0° | 180.0° |
| F09 | C06 | C04 | H041 | 59.5° | 60.0° |
| C06 | C04 | C05 | N03 | 117.6° | 120.0° |
| C06 | C04 | C05 | H041 | 120.0° | 120.1° |
| C06 | C04 | N03 | H041 | 119.8° | 120.0° |
| C06 | C04 | N03 | C02 | 173.7° | 155.0° |
| C06 | C04 | C05 | H053 | 180.0° | 60.0° |
| C06 | C04 | C05 | H051 | 60.0° | 60.1° |
| C06 | C04 | C05 | H052 | 60.0° | 179.9° |
| C06 | C04 | N03 | H031 | 6.3° | 25.0° |
| F07 | C06 | C04 | C05 | 60.9° | 59.9° |
| F07 | C06 | C04 | N03 | 58.6° | 60.0° |
| F07 | C06 | C04 | H041 | 179.2° | 180.0° |
| N10 | C11 | C12 | H111 | 118.3° | 119.9° |
| C11 | N10 | C29 | C28 | 53.8° | 64.3° |
| N10 | C11 | C12 | C13 | 178.8° | 114.9° |
| C11 | N10 | C02 | C29 | 180.0° | 179.9° |
| C11 | N10 | C02 | N03 | 0.0° | 4.9° |
| N10 | C11 | C12 | C21 | 1.5° | 65.4° |
| C11 | N10 | C02 | O01 | 179.9° | 174.8° |
| C11 | N10 | C29 | H291 | 66.9° | 55.3° |
| C11 | N10 | C29 | H292 | 174.6° | 176.1° |
| C11 | C12 | C13 | C21 | 179.7° | 179.7° |
| C11 | C12 | C13 | C14 | 179.9° | 180.0° |
| C12 | C11 | N10 | C02 | 98.8° | 104.5° |
| C12 | C11 | N10 | C29 | 81.2° | 75.5° |
| C11 | C12 | C21 | C20 | 179.9° | 179.8° |
| C11 | C12 | C13 | H131 | 0.1° | 0.1° |
| C11 | C12 | C21 | H211 | 0.0° | 0.0° |
| C05 | C04 | N03 | H041 | 121.7° | 120.0° |
| C05 | C04 | N03 | C02 | 67.9° | 85.0° |
| C04 | C05 | H053 | H051 | 120.0° | 119.9° |
| C04 | C05 | H053 | H052 | 120.0° | 120.0° |
| C04 | C05 | H051 | H052 | 120.0° | 119.9° |
| C05 | C04 | N03 | H031 | 112.1° | 95.0° |
| C04 | N03 | C02 | N10 | 0.1° | 175.3° |
| C04 | N03 | C02 | H031 | 180.0° | 180.0° |
| C04 | N03 | C02 | O01 | 179.9° | 5.0° |
| N03 | C04 | C05 | H053 | 62.4° | 60.0° |
| N03 | C04 | C05 | H051 | 57.7° | 180.0° |
| N03 | C04 | C05 | H052 | 177.7° | 60.0° |
| C28 | C29 | N10 | C02 | 126.2° | 115.7° |
| C28 | C29 | N10 | H291 | 120.7° | 119.6° |
| C28 | C29 | N10 | H292 | 120.7° | 119.6° |
| C29 | C28 | H282 | H281 | 118.5° | 119.2° |
| C28 | C29 | H291 | H292 | 117.8° | 120.7° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C21 | C20 | 0.4° | 0.5° |
| C13 | C12 | C11 | H111 | 62.9° | 5.0° |
| C12 | C13 | C14 | H141 | 179.8° | 180.0° |
| C13 | C12 | C21 | H211 | 179.6° | 179.7° |
| C14 | C13 | C12 | C21 | 0.4° | 0.3° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C20 | 0.0° | 0.1° |
| C13 | C14 | C15 | C16 | 180.0° | 180.0° |
| N10 | C02 | N03 | O01 | 179.9° | 179.7° |
| C02 | N10 | C11 | H111 | 18.7° | 15.4° |
| C02 | N10 | C29 | H291 | 113.1° | 124.7° |
| C02 | N10 | C29 | H292 | 5.5° | 3.9° |
| N10 | C02 | N03 | H031 | 179.9° | 4.7° |
| C29 | N10 | C02 | N03 | 180.0° | 175.1° |
| C29 | N10 | C02 | O01 | 0.1° | 5.3° |
| C29 | N10 | C11 | H111 | 161.3° | 164.6° |
| N10 | C29 | C28 | H282 | 158.8° | 167.6° |
| N10 | C29 | C28 | H281 | 82.2° | 73.2° |
| N10 | C29 | H291 | H292 | 117.8° | 120.8° |
| C02 | N03 | C04 | H041 | 53.8° | 35.0° |
| C12 | C21 | C20 | H211 | 180.0° | 179.8° |
| C12 | C21 | C20 | C15 | 0.2° | 0.4° |
| C21 | C12 | C11 | H111 | 116.8° | 174.7° |
| C21 | C12 | C13 | H131 | 179.6° | 179.8° |
| C12 | C21 | C20 | H201 | 179.8° | 179.8° |
| O01 | C02 | N03 | H031 | 0.1° | 175.0° |
| C14 | C15 | C20 | C21 | 0.0° | 0.2° |
| C14 | C15 | C20 | C16 | 180.0° | 179.9° |
| C14 | C15 | C16 | F18 | 36.0° | 150.0° |
| C14 | C15 | C16 | F17 | 83.9° | 89.9° |
| C14 | C15 | C16 | F19 | 156.1° | 30.0° |
| C15 | C14 | C13 | H131 | 179.8° | 180.0° |
| C14 | C15 | C20 | H201 | 180.0° | 179.9° |
| C21 | C20 | C15 | H201 | 180.0° | 179.8° |
| C21 | C20 | C15 | C16 | 180.0° | 179.8° |
| C20 | C15 | C16 | F18 | 144.0° | 30.0° |
| C20 | C15 | C16 | F17 | 96.1° | 90.0° |
| C20 | C15 | C16 | F19 | 23.9° | 150.1° |
| C20 | C15 | C14 | H141 | 180.0° | 180.0° |
| C15 | C20 | C21 | H211 | 179.8° | 179.8° |
| C15 | C16 | F18 | F17 | 119.9° | 120.0° |
| C15 | C16 | F18 | F19 | 120.0° | 120.0° |
| C15 | C16 | F17 | F19 | 120.0° | 119.9° |
| C16 | C15 | C14 | H141 | 0.0° | 0.0° |
| C16 | C15 | C20 | H201 | 0.0° | 0.0° |
| F18 | C16 | F17 | F19 | 120.1° | 120.0° |
| H041 | C04 | C05 | H053 | 60.0° | 180.0° |
| H041 | C04 | C05 | H051 | 180.0° | 60.0° |
| H041 | C04 | C05 | H052 | 60.0° | 60.0° |
| H041 | C04 | N03 | H031 | 126.2° | 145.0° |
| H053 | C05 | H051 | H052 | 119.9° | 120.1° |
| H131 | C13 | C14 | H141 | 0.2° | 0.0° |
| H201 | C20 | C21 | H211 | 0.2° | 0.0° |
| H241 | C24 | C25 | H251 | 0.1° | 0.1° |
| H251 | C25 | C26 | H261 | 0.1° | 0.2° |
| H282 | C28 | C29 | H291 | 38.1° | 47.9° |
| H282 | C28 | C29 | H292 | 80.5° | 72.8° |
| H281 | C28 | C29 | H291 | 157.1° | 167.2° |
| H281 | C28 | C29 | H292 | 38.5° | 46.4° |
