A1BWZ
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 | 1.40Å | Aromatic |
| C01 | C17 | sing | 1.47Å | 1.51Å | |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.42Å | Aromatic |
| C04 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| N05 | N09 | sing | 1.40Å | 1.35Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.41Å | 1.39Å | Aromatic |
| C07 | C10 | sing | 1.43Å | 1.45Å | |
| C08 | N09 | doub | 1.30Å | 1.35Å | Aromatic |
| C10 | N11 | trip | 1.14Å | 1.15Å | |
| C12 | O13 | doub | 1.22Å | 1.23Å | |
| C12 | C14 | sing | 1.47Å | 1.51Å | |
| C12 | N21 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | N16 | sing | 1.31Å | 1.35Å | Aromatic |
| N16 | C17 | doub | 1.33Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | N20 | sing | 1.39Å | 1.41Å | |
| N20 | C29 | sing | 1.47Å | 1.46Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | F25 | sing | 1.40Å | 1.34Å | |
| C24 | C26 | sing | 1.53Å | 1.55Å | |
| C24 | C27 | sing | 1.53Å | 1.54Å | |
| C24 | O28 | sing | 1.43Å | 1.42Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | C31 | sing | 1.47Å | 1.47Å | |
| C31 | N32 | trip | 1.14Å | 1.16Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | 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 | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| O28 | H281 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | N05 | 106.0° | 108.5° |
| C02 | C01 | C17 | 126.2° | 125.7° |
| C01 | C02 | C03 | 111.2° | 107.8° |
| C01 | C02 | H021 | 124.4° | 126.1° |
| N05 | C01 | C17 | 127.8° | 125.7° |
| C01 | N05 | C04 | 108.6° | 108.3° |
| C01 | N05 | N09 | 126.7° | 131.8° |
| C01 | C17 | N16 | 117.4° | 119.5° |
| C01 | C17 | C18 | 121.3° | 119.5° |
| C02 | C03 | C04 | 106.6° | 107.4° |
| C03 | C02 | H021 | 124.4° | 126.1° |
| C02 | C03 | H031 | 126.7° | 126.3° |
| C03 | C04 | N05 | 107.6° | 108.1° |
| C03 | C04 | C06 | 135.5° | 132.4° |
| C04 | C03 | H031 | 126.7° | 126.3° |
| N05 | C04 | C06 | 116.9° | 119.6° |
| C04 | N05 | N09 | 124.6° | 120.0° |
| C04 | C06 | C07 | 119.1° | 118.8° |
| C04 | C06 | H061 | 120.4° | 120.6° |
| N05 | N09 | C08 | 116.2° | 121.2° |
| C06 | C07 | C08 | 119.3° | 119.6° |
| C06 | C07 | C10 | 120.1° | 120.2° |
| C07 | C06 | H061 | 120.5° | 120.6° |
| C08 | C07 | C10 | 120.6° | 120.2° |
| C07 | C08 | N09 | 123.8° | 120.9° |
| C07 | C08 | H081 | 118.1° | 119.6° |
| C07 | C10 | N11 | 179.5° | 180.0° |
| N09 | C08 | H081 | 118.1° | 119.6° |
| O13 | C12 | C14 | 120.9° | 120.0° |
| O13 | C12 | N21 | 123.9° | 120.0° |
| C14 | C12 | N21 | 115.1° | 120.0° |
| C12 | C14 | C15 | 119.2° | 120.5° |
| C12 | C14 | C19 | 122.8° | 120.5° |
| C12 | N21 | C22 | 125.7° | 120.0° |
| C12 | N21 | H211 | 117.2° | 120.0° |
| C15 | C14 | C19 | 118.0° | 119.0° |
| C14 | C15 | N16 | 123.7° | 120.8° |
| C14 | C15 | H151 | 118.2° | 119.6° |
| C14 | C19 | C18 | 118.0° | 118.2° |
| C14 | C19 | N20 | 120.5° | 120.9° |
| C15 | N16 | C17 | 118.6° | 121.9° |
| N16 | C15 | H151 | 118.2° | 119.6° |
| N16 | C17 | C18 | 121.3° | 120.9° |
| C17 | C18 | C19 | 120.4° | 119.1° |
| C17 | C18 | H181 | 119.8° | 120.5° |
| C18 | C19 | N20 | 121.5° | 120.9° |
| C19 | C18 | H181 | 119.8° | 120.4° |
| C19 | N20 | C29 | 123.9° | 120.0° |
| C19 | N20 | H201 | 105.8° | 120.0° |
| N20 | C29 | C30 | 112.8° | 109.4° |
| N20 | C29 | C31 | 110.7° | 109.4° |
| N20 | C29 | H291 | 108.0° | 109.5° |
| C29 | N20 | H201 | 105.7° | 120.0° |
| N21 | C22 | C23 | 115.1° | 109.5° |
| N21 | C22 | H222 | 108.0° | 109.4° |
| N21 | C22 | H221 | 108.0° | 109.4° |
| C22 | N21 | H211 | 117.1° | 120.0° |
| C22 | C23 | C24 | 113.7° | 109.5° |
| C22 | C23 | F25 | 111.4° | 109.5° |
| C23 | C22 | H222 | 108.0° | 109.5° |
| C23 | C22 | H221 | 108.0° | 109.5° |
| C22 | C23 | H231 | 105.9° | 109.5° |
| C24 | C23 | F25 | 110.9° | 109.5° |
| C23 | C24 | C26 | 112.6° | 109.5° |
| C23 | C24 | C27 | 111.2° | 109.5° |
| C23 | C24 | O28 | 108.2° | 109.5° |
| C24 | C23 | H231 | 105.9° | 109.5° |
| F25 | C23 | H231 | 108.6° | 109.4° |
| C26 | C24 | C27 | 110.2° | 109.4° |
| C26 | C24 | O28 | 107.8° | 109.5° |
| C24 | C26 | H263 | 109.5° | 109.5° |
| C24 | C26 | H262 | 109.5° | 109.4° |
| C24 | C26 | H261 | 109.5° | 109.5° |
| C27 | C24 | O28 | 106.6° | 109.5° |
| C24 | C27 | H273 | 109.5° | 109.5° |
| C24 | C27 | H271 | 109.5° | 109.5° |
| C24 | C27 | H272 | 109.5° | 109.5° |
| C24 | O28 | H281 | 109.5° | 114.0° |
| C30 | C29 | C31 | 110.2° | 109.4° |
| C30 | C29 | H291 | 107.1° | 109.5° |
| C29 | C30 | H301 | 109.5° | 109.5° |
| C29 | C30 | H303 | 109.5° | 109.5° |
| C29 | C30 | H302 | 109.5° | 109.5° |
| C29 | C31 | N32 | 179.5° | 180.0° |
| C31 | C29 | H291 | 107.9° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H263 | C26 | H262 | 109.4° | 109.4° |
| H263 | C26 | H261 | 109.5° | 109.6° |
| H262 | C26 | H261 | 109.5° | 109.4° |
| H273 | C27 | H271 | 109.5° | 109.4° |
| H273 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H301 | C30 | H303 | 109.4° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.4° |
| H303 | C30 | H302 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | N05 | C17 | 178.9° | 179.7° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | N05 | C04 | 0.1° | 0.0° |
| C02 | C01 | N05 | N09 | 179.6° | 180.0° |
| C02 | C01 | C17 | N16 | 20.3° | 0.5° |
| C02 | C01 | C17 | C18 | 158.2° | 180.0° |
| C01 | C02 | C03 | H031 | 179.9° | 180.0° |
| N05 | C01 | C02 | C03 | 0.1° | 0.0° |
| C01 | N05 | C04 | C03 | 0.1° | 0.0° |
| C01 | N05 | C04 | N09 | 179.7° | 180.0° |
| C01 | N05 | C04 | C06 | 179.9° | 180.0° |
| C01 | N05 | N09 | C08 | 180.0° | 180.0° |
| N05 | C01 | C17 | N16 | 160.9° | 179.8° |
| N05 | C01 | C17 | C18 | 20.6° | 0.3° |
| N05 | C01 | C02 | H021 | 179.9° | 180.0° |
| C17 | C01 | C02 | C03 | 179.1° | 179.8° |
| C17 | C01 | N05 | C04 | 179.1° | 179.7° |
| C17 | C01 | N05 | N09 | 0.6° | 0.2° |
| C01 | C17 | N16 | C15 | 179.5° | 180.0° |
| C01 | C17 | N16 | C18 | 178.5° | 179.5° |
| C01 | C17 | C18 | C19 | 179.5° | 180.0° |
| C17 | C01 | C02 | H021 | 0.9° | 0.3° |
| C01 | C17 | C18 | H181 | 0.5° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | N05 | 0.0° | 0.0° |
| C02 | C03 | C04 | C06 | 180.0° | 180.0° |
| C03 | C04 | N05 | C06 | 180.0° | 180.0° |
| C03 | C04 | N05 | N09 | 179.6° | 180.0° |
| C03 | C04 | C06 | C07 | 179.9° | 179.9° |
| C04 | C03 | C02 | H021 | 180.0° | 180.0° |
| C03 | C04 | C06 | H061 | 0.1° | 0.0° |
| N05 | C04 | C06 | C07 | 0.1° | 0.0° |
| C04 | N05 | N09 | C08 | 0.4° | 0.0° |
| N05 | C04 | C03 | H031 | 180.0° | 180.0° |
| N05 | C04 | C06 | H061 | 179.9° | 179.9° |
| C06 | C04 | N05 | N09 | 0.4° | 0.0° |
| C04 | C06 | C07 | H061 | 180.0° | 179.9° |
| C04 | C06 | C07 | C08 | 0.1° | 0.1° |
| C04 | C06 | C07 | C10 | 180.0° | 180.0° |
| C06 | C04 | C03 | H031 | 0.0° | 0.0° |
| N05 | N09 | C08 | C07 | 0.1° | 0.0° |
| N05 | N09 | C08 | H081 | 179.9° | 180.0° |
| C06 | C07 | C08 | C10 | 179.8° | 179.9° |
| C06 | C07 | C08 | N09 | 0.1° | 0.1° |
| C06 | C07 | C10 | N11 | 5.4° | 62.0° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C07 | C08 | N09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C10 | N11 | 174.8° | 118.0° |
| C08 | C07 | C06 | H061 | 179.8° | 180.0° |
| C10 | C07 | C08 | N09 | 180.0° | 180.0° |
| C10 | C07 | C06 | H061 | 0.0° | 0.1° |
| C10 | C07 | C08 | H081 | 0.1° | 0.0° |
| O13 | C12 | C14 | N21 | 179.3° | 179.9° |
| O13 | C12 | C14 | C15 | 157.0° | 174.2° |
| O13 | C12 | C14 | C19 | 23.2° | 5.7° |
| O13 | C12 | N21 | C22 | 0.9° | 0.0° |
| O13 | C12 | N21 | H211 | 179.1° | 180.0° |
| C12 | C14 | C15 | C19 | 179.8° | 179.9° |
| C12 | C14 | C15 | N16 | 179.8° | 180.0° |
| C12 | C14 | C19 | C18 | 179.8° | 179.9° |
| C12 | C14 | C19 | N20 | 0.3° | 0.0° |
| C14 | C12 | N21 | C22 | 179.8° | 180.0° |
| C12 | C14 | C15 | H151 | 0.2° | 0.2° |
| C14 | C12 | N21 | H211 | 0.2° | 0.0° |
| N21 | C12 | C14 | C15 | 23.7° | 5.8° |
| N21 | C12 | C14 | C19 | 156.1° | 174.2° |
| C12 | N21 | C22 | H211 | 180.0° | 180.0° |
| C12 | N21 | C22 | C23 | 79.1° | 180.0° |
| C12 | N21 | C22 | H222 | 41.8° | 60.0° |
| C12 | N21 | C22 | H221 | 160.1° | 60.0° |
| C14 | C15 | N16 | H151 | 180.0° | 179.8° |
| C14 | C15 | N16 | C17 | 0.5° | 0.2° |
| C15 | C14 | C19 | C18 | 0.0° | 0.0° |
| C15 | C14 | C19 | N20 | 179.9° | 180.0° |
| C19 | C14 | C15 | N16 | 0.0° | 0.0° |
| C14 | C19 | C18 | C17 | 0.5° | 0.2° |
| C14 | C19 | C18 | N20 | 179.9° | 180.0° |
| C14 | C19 | N20 | C29 | 176.3° | 174.5° |
| C19 | C14 | C15 | H151 | 180.0° | 179.7° |
| C14 | C19 | C18 | H181 | 179.5° | 179.8° |
| C14 | C19 | N20 | H201 | 61.8° | 5.5° |
| C15 | N16 | C17 | C18 | 1.0° | 0.4° |
| N16 | C17 | C18 | C19 | 1.0° | 0.5° |
| C17 | N16 | C15 | H151 | 179.6° | 179.9° |
| N16 | C17 | C18 | H181 | 178.9° | 179.5° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | N20 | 179.4° | 179.8° |
| C18 | C19 | N20 | C29 | 3.8° | 5.6° |
| C18 | C19 | N20 | H201 | 118.1° | 174.5° |
| C19 | N20 | C29 | H201 | 122.0° | 179.9° |
| C19 | N20 | C29 | C30 | 159.9° | 85.1° |
| C19 | N20 | C29 | C31 | 76.2° | 155.0° |
| N20 | C19 | C18 | H181 | 0.6° | 0.2° |
| C19 | N20 | C29 | H291 | 41.7° | 35.0° |
| N20 | C29 | C30 | C31 | 124.2° | 119.9° |
| N20 | C29 | C30 | H291 | 118.7° | 120.0° |
| N20 | C29 | C31 | H291 | 118.0° | 120.0° |
| N20 | C29 | C31 | N32 | 166.3° | 118.5° |
| N20 | C29 | C30 | H301 | 180.0° | 180.0° |
| N20 | C29 | C30 | H303 | 60.0° | 60.0° |
| N20 | C29 | C30 | H302 | 60.0° | 60.1° |
| N21 | C22 | C23 | H222 | 120.8° | 120.0° |
| N21 | C22 | C23 | H221 | 120.8° | 120.0° |
| N21 | C22 | C23 | C24 | 171.5° | 180.0° |
| N21 | C22 | C23 | F25 | 45.4° | 59.9° |
| N21 | C22 | H222 | H221 | 117.4° | 120.0° |
| N21 | C22 | C23 | H231 | 72.6° | 60.0° |
| C22 | C23 | C24 | F25 | 126.5° | 120.0° |
| C22 | C23 | C24 | H231 | 115.9° | 120.0° |
| C22 | C23 | F25 | H231 | 116.3° | 120.0° |
| C22 | C23 | C24 | C26 | 47.9° | 175.0° |
| C22 | C23 | C24 | C27 | 172.1° | 65.0° |
| C22 | C23 | C24 | O28 | 71.2° | 55.0° |
| C23 | C22 | H222 | H221 | 117.4° | 120.0° |
| C23 | C22 | N21 | H211 | 101.0° | 0.0° |
| C24 | C23 | F25 | H231 | 116.0° | 120.0° |
| C23 | C24 | C26 | C27 | 124.7° | 120.0° |
| C23 | C24 | C26 | O28 | 119.3° | 120.0° |
| C23 | C24 | C27 | O28 | 117.7° | 120.0° |
| C24 | C23 | C22 | H222 | 50.7° | 60.0° |
| C24 | C23 | C22 | H221 | 67.6° | 60.0° |
| C23 | C24 | C26 | H263 | 180.0° | 59.9° |
| C23 | C24 | C26 | H262 | 60.0° | 60.0° |
| C23 | C24 | C26 | H261 | 60.0° | 179.9° |
| C23 | C24 | C27 | H273 | 180.0° | 180.0° |
| C23 | C24 | C27 | H271 | 60.0° | 60.0° |
| C23 | C24 | C27 | H272 | 60.0° | 60.0° |
| C23 | C24 | O28 | H281 | 180.0° | 60.0° |
| F25 | C23 | C24 | C26 | 174.3° | 55.0° |
| F25 | C23 | C24 | C27 | 61.5° | 174.9° |
| F25 | C23 | C24 | O28 | 55.3° | 65.0° |
| F25 | C23 | C22 | H222 | 75.4° | 179.9° |
| F25 | C23 | C22 | H221 | 166.2° | 60.0° |
| C26 | C24 | C27 | O28 | 116.8° | 120.0° |
| C24 | C26 | H263 | H262 | 120.0° | 119.9° |
| C24 | C26 | H263 | H261 | 120.0° | 120.1° |
| C24 | C26 | H262 | H261 | 120.0° | 120.0° |
| C26 | C24 | C23 | H231 | 68.0° | 64.9° |
| C26 | C24 | C27 | H273 | 54.5° | 60.0° |
| C26 | C24 | C27 | H271 | 65.5° | 180.0° |
| C26 | C24 | C27 | H272 | 174.5° | 60.0° |
| C26 | C24 | O28 | H281 | 58.0° | 60.1° |
| C27 | C24 | C26 | H263 | 55.3° | 60.0° |
| C27 | C24 | C26 | H262 | 175.3° | 180.0° |
| C27 | C24 | C26 | H261 | 64.7° | 60.1° |
| C27 | C24 | C23 | H231 | 56.2° | 55.0° |
| C24 | C27 | H273 | H271 | 120.0° | 120.0° |
| C24 | C27 | H273 | H272 | 120.0° | 120.1° |
| C24 | C27 | H271 | H272 | 120.0° | 120.1° |
| C27 | C24 | O28 | H281 | 60.4° | 180.0° |
| O28 | C24 | C26 | H263 | 60.7° | 179.9° |
| O28 | C24 | C26 | H262 | 59.3° | 60.0° |
| O28 | C24 | C26 | H261 | 179.3° | 59.9° |
| O28 | C24 | C23 | H231 | 172.9° | 175.0° |
| O28 | C24 | C27 | H273 | 62.3° | 60.0° |
| O28 | C24 | C27 | H271 | 177.7° | 60.0° |
| O28 | C24 | C27 | H272 | 57.7° | 180.0° |
| C30 | C29 | C31 | H291 | 116.6° | 120.1° |
| C30 | C29 | C31 | N32 | 40.9° | 121.6° |
| C29 | C30 | H301 | H303 | 120.0° | 120.1° |
| C29 | C30 | H301 | H302 | 120.0° | 119.9° |
| C29 | C30 | H303 | H302 | 120.0° | 120.0° |
| C30 | C29 | N20 | H201 | 78.2° | 95.0° |
| C31 | C29 | C30 | H301 | 55.8° | 60.1° |
| C31 | C29 | C30 | H303 | 64.2° | 60.0° |
| C31 | C29 | C30 | H302 | 175.8° | 180.0° |
| C31 | C29 | N20 | H201 | 45.8° | 25.0° |
| N32 | C31 | C29 | H291 | 75.7° | 1.5° |
| H222 | C22 | C23 | H231 | 166.6° | 60.0° |
| H222 | C22 | N21 | H211 | 138.2° | 120.0° |
| H221 | C22 | C23 | H231 | 48.3° | 179.9° |
| H221 | C22 | N21 | H211 | 19.8° | 120.0° |
| H263 | C26 | H262 | H261 | 120.0° | 120.1° |
| H021 | C02 | C03 | H031 | 0.1° | 0.0° |
| H273 | C27 | H271 | H272 | 120.0° | 119.9° |
| H291 | C29 | C30 | H301 | 61.4° | 60.0° |
| H291 | C29 | C30 | H303 | 178.7° | 180.0° |
| H291 | C29 | C30 | H302 | 58.7° | 60.0° |
| H291 | C29 | N20 | H201 | 163.7° | 145.0° |
| H301 | C30 | H303 | H302 | 120.0° | 120.0° |
