A1BW0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C01 | N05 | sing | 1.37Å | 1.37Å | Aromatic |
| C01 | C17 | sing | 1.47Å | 1.48Å | |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.43Å | Aromatic |
| C04 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| N05 | N09 | sing | 1.40Å | 1.37Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.42Å | 1.41Å | Aromatic |
| C07 | C10 | sing | 1.43Å | 1.44Å | |
| C08 | N09 | doub | 1.30Å | 1.36Å | Aromatic |
| C10 | N11 | trip | 1.14Å | 1.15Å | |
| C12 | O13 | doub | 1.22Å | 1.22Å | |
| C12 | C14 | sing | 1.47Å | 1.51Å | |
| C12 | N22 | sing | 1.35Å | 1.34Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | N16 | sing | 1.31Å | 1.33Å | Aromatic |
| N16 | C17 | doub | 1.33Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | N20 | sing | 1.39Å | 1.41Å | |
| N20 | C21 | sing | 1.47Å | 1.48Å | |
| N22 | C23 | sing | 1.47Å | 1.45Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C24 | F26 | sing | 1.40Å | 1.35Å | |
| C25 | C27 | sing | 1.53Å | 1.56Å | |
| C25 | C28 | sing | 1.53Å | 1.55Å | |
| C25 | O29 | sing | 1.43Å | 1.42Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| O29 | H291 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | N05 | 107.6° | 108.5° |
| C02 | C01 | C17 | 124.8° | 125.7° |
| C01 | C02 | C03 | 109.9° | 107.7° |
| C01 | C02 | H021 | 125.1° | 126.2° |
| N05 | C01 | C17 | 127.5° | 125.8° |
| C01 | N05 | C04 | 107.9° | 108.3° |
| C01 | N05 | N09 | 126.5° | 131.7° |
| C01 | C17 | N16 | 116.2° | 119.5° |
| C01 | C17 | C18 | 119.3° | 119.5° |
| C02 | C03 | C04 | 106.8° | 107.4° |
| C03 | C02 | H021 | 125.0° | 126.1° |
| C02 | C03 | H031 | 126.6° | 126.3° |
| C03 | C04 | N05 | 107.8° | 108.0° |
| C03 | C04 | C06 | 135.1° | 132.4° |
| C04 | C03 | H031 | 126.6° | 126.2° |
| N05 | C04 | C06 | 117.1° | 119.6° |
| C04 | N05 | N09 | 125.6° | 120.0° |
| C04 | C06 | C07 | 117.7° | 118.9° |
| C04 | C06 | H061 | 121.2° | 120.6° |
| N05 | N09 | C08 | 115.2° | 121.2° |
| C06 | C07 | C08 | 120.7° | 119.5° |
| C06 | C07 | C10 | 118.7° | 120.2° |
| C07 | C06 | H061 | 121.1° | 120.6° |
| C08 | C07 | C10 | 120.5° | 120.2° |
| C07 | C08 | N09 | 123.6° | 120.9° |
| C07 | C08 | H081 | 118.2° | 119.5° |
| C07 | C10 | N11 | 179.0° | 179.9° |
| N09 | C08 | H081 | 118.2° | 119.6° |
| O13 | C12 | C14 | 119.3° | 120.0° |
| O13 | C12 | N22 | 124.8° | 120.0° |
| C14 | C12 | N22 | 115.9° | 120.0° |
| C12 | C14 | C15 | 119.8° | 120.5° |
| C12 | C14 | C19 | 121.2° | 120.5° |
| C12 | N22 | C23 | 126.6° | 120.0° |
| C12 | N22 | H221 | 116.7° | 120.0° |
| C15 | C14 | C19 | 118.9° | 119.0° |
| C14 | C15 | N16 | 123.3° | 120.8° |
| C14 | C15 | H151 | 118.4° | 119.6° |
| C14 | C19 | C18 | 118.7° | 118.3° |
| C14 | C19 | N20 | 120.8° | 120.9° |
| C15 | N16 | C17 | 117.1° | 121.9° |
| N16 | C15 | H151 | 118.3° | 119.6° |
| N16 | C17 | C18 | 124.2° | 120.9° |
| C17 | C18 | C19 | 117.7° | 119.1° |
| C17 | C18 | H181 | 121.2° | 120.5° |
| C18 | C19 | N20 | 120.5° | 120.9° |
| C19 | C18 | H181 | 121.2° | 120.5° |
| C19 | N20 | C21 | 119.2° | 120.0° |
| C19 | N20 | H201 | 107.0° | 120.0° |
| N20 | C21 | H213 | 109.5° | 109.5° |
| N20 | C21 | H212 | 109.5° | 109.4° |
| N20 | C21 | H211 | 109.5° | 109.4° |
| C21 | N20 | H201 | 107.0° | 120.0° |
| N22 | C23 | C24 | 116.0° | 109.5° |
| N22 | C23 | H231 | 107.8° | 109.4° |
| N22 | C23 | H232 | 107.8° | 109.5° |
| C23 | N22 | H221 | 116.7° | 120.0° |
| C23 | C24 | C25 | 112.6° | 109.5° |
| C23 | C24 | F26 | 105.6° | 109.5° |
| C23 | C24 | H241 | 108.4° | 109.5° |
| C24 | C23 | H231 | 107.8° | 109.5° |
| C24 | C23 | H232 | 107.8° | 109.5° |
| C25 | C24 | F26 | 110.6° | 109.5° |
| C24 | C25 | C27 | 115.4° | 109.4° |
| C24 | C25 | C28 | 111.1° | 109.5° |
| C24 | C25 | O29 | 103.4° | 109.4° |
| C25 | C24 | H241 | 108.3° | 109.4° |
| F26 | C24 | H241 | 111.3° | 109.5° |
| C27 | C25 | C28 | 112.9° | 109.5° |
| C27 | C25 | O29 | 104.8° | 109.5° |
| C25 | C27 | H271 | 109.5° | 109.5° |
| C25 | C27 | H272 | 109.5° | 109.4° |
| C25 | C27 | H273 | 109.5° | 109.4° |
| C28 | C25 | O29 | 108.3° | 109.5° |
| C25 | C28 | H281 | 109.5° | 109.5° |
| C25 | C28 | H283 | 109.5° | 109.5° |
| C25 | C28 | H282 | 109.5° | 109.4° |
| C25 | O29 | H291 | 109.5° | 113.9° |
| H213 | C21 | H212 | 109.5° | 109.5° |
| H213 | C21 | H211 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.4° |
| H283 | C28 | H282 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.4° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H271 | C27 | H273 | 109.4° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | N05 | C17 | 175.2° | 179.8° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.7° | 0.0° |
| C02 | C01 | N05 | C04 | 1.4° | 0.0° |
| C02 | C01 | N05 | N09 | 178.8° | 180.0° |
| C02 | C01 | C17 | N16 | 16.9° | 0.5° |
| C02 | C01 | C17 | C18 | 157.7° | 180.0° |
| C01 | C02 | C03 | H031 | 179.4° | 180.0° |
| N05 | C01 | C02 | C03 | 1.3° | 0.0° |
| C01 | N05 | C04 | C03 | 1.0° | 0.1° |
| C01 | N05 | C04 | N09 | 179.9° | 180.0° |
| C01 | N05 | C04 | C06 | 179.4° | 180.0° |
| C01 | N05 | N09 | C08 | 178.9° | 179.9° |
| N05 | C01 | C17 | N16 | 168.6° | 179.8° |
| N05 | C01 | C17 | C18 | 16.7° | 0.3° |
| N05 | C01 | C02 | H021 | 178.7° | 179.9° |
| C17 | C01 | C02 | C03 | 176.6° | 179.8° |
| C17 | C01 | N05 | C04 | 176.6° | 179.7° |
| C17 | C01 | N05 | N09 | 3.6° | 0.2° |
| C01 | C17 | N16 | C15 | 177.6° | 180.0° |
| C01 | C17 | N16 | C18 | 174.4° | 179.5° |
| C01 | C17 | C18 | C19 | 177.1° | 180.0° |
| C17 | C01 | C02 | H021 | 3.3° | 0.3° |
| C01 | C17 | C18 | H181 | 2.8° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | N05 | 0.2° | 0.1° |
| C02 | C03 | C04 | C06 | 178.2° | 180.0° |
| C03 | C04 | N05 | C06 | 178.4° | 179.9° |
| C03 | C04 | N05 | N09 | 179.2° | 180.0° |
| C03 | C04 | C06 | C07 | 179.2° | 180.0° |
| C04 | C03 | C02 | H021 | 179.3° | 180.0° |
| C03 | C04 | C06 | H061 | 0.8° | 0.1° |
| N05 | C04 | C06 | C07 | 1.4° | 0.1° |
| C04 | N05 | N09 | C08 | 0.9° | 0.0° |
| N05 | C04 | C03 | H031 | 179.8° | 180.0° |
| N05 | C04 | C06 | H061 | 178.6° | 180.0° |
| C06 | C04 | N05 | N09 | 0.7° | 0.1° |
| C04 | C06 | C07 | H061 | 180.0° | 180.0° |
| C04 | C06 | C07 | C08 | 0.4° | 0.0° |
| C04 | C06 | C07 | C10 | 178.6° | 179.9° |
| C06 | C04 | C03 | H031 | 1.8° | 0.1° |
| N05 | N09 | C08 | C07 | 2.0° | 0.1° |
| N05 | N09 | C08 | H081 | 178.0° | 180.0° |
| C06 | C07 | C08 | C10 | 179.0° | 180.0° |
| C06 | C07 | C08 | N09 | 1.4° | 0.0° |
| C06 | C07 | C10 | N11 | 12.2° | 49.2° |
| C06 | C07 | C08 | H081 | 178.6° | 180.0° |
| C07 | C08 | N09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C10 | N11 | 166.8° | 130.8° |
| C08 | C07 | C06 | H061 | 179.6° | 180.0° |
| C10 | C07 | C08 | N09 | 179.7° | 180.0° |
| C10 | C07 | C06 | H061 | 1.4° | 0.0° |
| C10 | C07 | C08 | H081 | 0.3° | 0.0° |
| O13 | C12 | C14 | N22 | 179.3° | 180.0° |
| O13 | C12 | C14 | C15 | 155.6° | 174.2° |
| O13 | C12 | C14 | C19 | 22.9° | 5.8° |
| O13 | C12 | N22 | C23 | 0.9° | 0.0° |
| O13 | C12 | N22 | H221 | 179.2° | 180.0° |
| C12 | C14 | C15 | C19 | 178.5° | 180.0° |
| C12 | C14 | C15 | N16 | 179.8° | 180.0° |
| C12 | C14 | C19 | C18 | 179.4° | 180.0° |
| C12 | C14 | C19 | N20 | 1.7° | 0.0° |
| C14 | C12 | N22 | C23 | 178.4° | 180.0° |
| C12 | C14 | C15 | H151 | 0.2° | 0.2° |
| C14 | C12 | N22 | H221 | 1.6° | 0.0° |
| N22 | C12 | C14 | C15 | 23.7° | 5.7° |
| N22 | C12 | C14 | C19 | 157.8° | 174.3° |
| C12 | N22 | C23 | H221 | 180.0° | 180.0° |
| C12 | N22 | C23 | C24 | 98.3° | 180.0° |
| C12 | N22 | C23 | H231 | 22.6° | 60.0° |
| C12 | N22 | C23 | H232 | 140.8° | 60.0° |
| C14 | C15 | N16 | H151 | 180.0° | 179.8° |
| C14 | C15 | N16 | C17 | 2.4° | 0.2° |
| C15 | C14 | C19 | C18 | 0.9° | 0.0° |
| C15 | C14 | C19 | N20 | 179.9° | 180.0° |
| C19 | C14 | C15 | N16 | 1.3° | 0.0° |
| C14 | C19 | C18 | C17 | 1.7° | 0.2° |
| C14 | C19 | C18 | N20 | 178.9° | 180.0° |
| C14 | C19 | N20 | C21 | 172.1° | 174.5° |
| C19 | C14 | C15 | H151 | 178.7° | 179.8° |
| C14 | C19 | C18 | H181 | 178.3° | 179.8° |
| C14 | C19 | N20 | H201 | 66.5° | 5.5° |
| C15 | N16 | C17 | C18 | 3.2° | 0.5° |
| N16 | C17 | C18 | C19 | 2.9° | 0.5° |
| C17 | N16 | C15 | H151 | 177.7° | 180.0° |
| N16 | C17 | C18 | H181 | 177.0° | 179.5° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | N20 | 179.4° | 179.7° |
| C18 | C19 | N20 | C21 | 6.8° | 5.5° |
| C18 | C19 | N20 | H201 | 114.6° | 174.5° |
| C19 | N20 | C21 | H201 | 121.4° | 180.0° |
| C19 | N20 | C21 | H213 | 180.0° | 180.0° |
| C19 | N20 | C21 | H212 | 60.0° | 60.0° |
| C19 | N20 | C21 | H211 | 60.0° | 60.0° |
| N20 | C19 | C18 | H181 | 0.6° | 0.2° |
| N20 | C21 | H213 | H212 | 120.0° | 120.0° |
| N20 | C21 | H213 | H211 | 120.0° | 120.0° |
| N20 | C21 | H212 | H211 | 120.0° | 119.9° |
| N22 | C23 | C24 | H231 | 120.9° | 120.0° |
| N22 | C23 | C24 | H232 | 121.0° | 120.0° |
| N22 | C23 | C24 | C25 | 179.1° | 180.0° |
| N22 | C23 | C24 | F26 | 60.1° | 60.0° |
| N22 | C23 | C24 | H241 | 59.3° | 60.0° |
| N22 | C23 | H231 | H232 | 117.1° | 120.0° |
| C23 | C24 | C25 | F26 | 117.9° | 120.0° |
| C23 | C24 | C25 | H241 | 119.9° | 120.0° |
| C23 | C24 | F26 | H241 | 117.5° | 120.0° |
| C23 | C24 | C25 | C27 | 50.3° | 55.0° |
| C23 | C24 | C25 | C28 | 179.6° | 175.0° |
| C23 | C24 | C25 | O29 | 63.6° | 65.0° |
| C24 | C23 | H231 | H232 | 117.0° | 120.0° |
| C24 | C23 | N22 | H221 | 81.7° | 0.1° |
| C25 | C24 | F26 | H241 | 120.4° | 120.0° |
| C24 | C25 | C27 | C28 | 129.3° | 120.0° |
| C24 | C25 | C27 | O29 | 113.0° | 120.0° |
| C24 | C25 | C28 | O29 | 112.9° | 120.0° |
| C24 | C25 | C28 | H281 | 180.0° | 59.9° |
| C24 | C25 | C28 | H283 | 60.0° | 180.0° |
| C24 | C25 | C28 | H282 | 60.0° | 60.0° |
| C25 | C24 | C23 | H231 | 60.0° | 60.0° |
| C25 | C24 | C23 | H232 | 58.1° | 60.0° |
| C24 | C25 | C27 | H271 | 180.0° | 60.0° |
| C24 | C25 | C27 | H272 | 60.0° | 180.0° |
| C24 | C25 | C27 | H273 | 60.0° | 60.0° |
| C24 | C25 | O29 | H291 | 180.0° | 180.0° |
| F26 | C24 | C25 | C27 | 168.2° | 65.0° |
| F26 | C24 | C25 | C28 | 61.6° | 55.0° |
| F26 | C24 | C25 | O29 | 54.3° | 175.0° |
| F26 | C24 | C23 | H231 | 60.8° | 180.0° |
| F26 | C24 | C23 | H232 | 179.0° | 60.0° |
| C27 | C25 | C28 | O29 | 115.6° | 120.0° |
| C27 | C25 | C24 | H241 | 69.6° | 175.0° |
| C27 | C25 | C28 | H281 | 48.5° | 60.0° |
| C27 | C25 | C28 | H283 | 71.5° | 60.1° |
| C27 | C25 | C28 | H282 | 168.5° | 180.0° |
| C25 | C27 | H271 | H272 | 120.0° | 119.9° |
| C25 | C27 | H271 | H273 | 120.0° | 120.0° |
| C25 | C27 | H272 | H273 | 120.0° | 120.0° |
| C27 | C25 | O29 | H291 | 58.7° | 60.0° |
| C28 | C25 | C24 | H241 | 60.5° | 65.1° |
| C25 | C28 | H281 | H283 | 120.0° | 120.1° |
| C25 | C28 | H281 | H282 | 120.0° | 119.9° |
| C25 | C28 | H283 | H282 | 120.0° | 120.0° |
| C28 | C25 | C27 | H271 | 50.7° | 180.0° |
| C28 | C25 | C27 | H272 | 170.7° | 60.1° |
| C28 | C25 | C27 | H273 | 69.3° | 60.0° |
| C28 | C25 | O29 | H291 | 62.0° | 60.0° |
| O29 | C25 | C24 | H241 | 176.5° | 55.0° |
| O29 | C25 | C28 | H281 | 67.1° | 179.9° |
| O29 | C25 | C28 | H283 | 172.9° | 60.0° |
| O29 | C25 | C28 | H282 | 52.9° | 60.0° |
| O29 | C25 | C27 | H271 | 67.0° | 59.9° |
| O29 | C25 | C27 | H272 | 53.0° | 60.0° |
| O29 | C25 | C27 | H273 | 173.0° | 180.0° |
| H213 | C21 | H212 | H211 | 120.0° | 120.0° |
| H213 | C21 | N20 | H201 | 58.6° | 0.0° |
| H212 | C21 | N20 | H201 | 178.6° | 120.0° |
| H211 | C21 | N20 | H201 | 61.4° | 120.0° |
| H241 | C24 | C23 | H231 | 179.8° | 59.9° |
| H241 | C24 | C23 | H232 | 61.7° | 179.9° |
| H281 | C28 | H283 | H282 | 120.0° | 120.0° |
| H021 | C02 | C03 | H031 | 0.6° | 0.1° |
| H231 | C23 | N22 | H221 | 157.3° | 120.1° |
| H232 | C23 | N22 | H221 | 39.2° | 120.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.1° |
