A1ATL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | N01 | sing | 1.41Å | 1.37Å | Aromatic |
| N02 | N03 | doub | 1.29Å | 1.31Å | Aromatic |
| N01 | C05 | sing | 1.36Å | 1.41Å | Aromatic |
| N03 | N04 | sing | 1.28Å | 1.36Å | Aromatic |
| C05 | N04 | doub | 1.32Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.46Å | |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.48Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| O20 | C19 | doub | 1.22Å | 1.26Å | |
| C30 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| O21 | C19 | sing | 1.35Å | 1.24Å | |
| C19 | C18 | sing | 1.46Å | 1.52Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | N17 | sing | 1.47Å | 1.45Å | |
| C18 | N17 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| N17 | C25 | sing | 1.34Å | 1.39Å | Aromatic |
| C22 | CL23 | sing | 1.74Å | 1.68Å | |
| C22 | N24 | sing | 1.33Å | 1.40Å | Aromatic |
| C25 | N24 | doub | 1.31Å | 1.36Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.49Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| O21 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | N02 | N03 | 106.9° | 106.9° |
| N02 | N01 | C05 | 107.9° | 105.2° |
| N02 | N01 | H011 | 126.0° | 127.4° |
| N02 | N03 | N04 | 112.2° | 110.4° |
| N01 | C05 | N04 | 106.0° | 107.1° |
| N01 | C05 | C06 | 125.0° | 126.4° |
| C05 | N01 | H011 | 126.0° | 127.4° |
| N03 | N04 | C05 | 107.0° | 110.4° |
| N04 | C05 | C06 | 129.0° | 126.5° |
| C05 | C06 | C07 | 116.3° | 120.2° |
| C05 | C06 | C11 | 122.1° | 120.2° |
| C06 | C07 | C08 | 120.8° | 120.0° |
| C07 | C06 | C11 | 121.7° | 119.6° |
| C06 | C07 | H071 | 119.6° | 120.0° |
| C07 | C08 | C09 | 118.6° | 120.3° |
| C08 | C07 | H071 | 119.6° | 120.0° |
| C07 | C08 | H081 | 120.7° | 119.8° |
| C06 | C11 | C12 | 125.9° | 120.2° |
| C06 | C11 | C10 | 115.9° | 119.6° |
| C08 | C09 | C10 | 120.5° | 120.4° |
| C09 | C08 | H081 | 120.7° | 119.8° |
| C08 | C09 | H091 | 119.8° | 119.8° |
| C30 | C31 | C12 | 122.1° | 119.9° |
| C31 | C30 | C15 | 121.3° | 120.1° |
| C31 | C30 | H301 | 119.3° | 119.9° |
| C30 | C31 | H311 | 119.0° | 120.0° |
| C31 | C12 | C11 | 121.5° | 120.1° |
| C31 | C12 | C13 | 116.2° | 119.7° |
| C12 | C31 | H311 | 119.0° | 120.1° |
| C12 | C11 | C10 | 118.2° | 120.2° |
| C11 | C12 | C13 | 122.3° | 120.2° |
| C11 | C10 | C09 | 122.6° | 120.0° |
| C11 | C10 | H101 | 118.7° | 120.0° |
| O20 | C19 | O21 | 127.6° | 120.0° |
| O20 | C19 | C18 | 115.8° | 120.0° |
| C30 | C15 | C16 | 121.3° | 119.9° |
| C30 | C15 | C14 | 117.0° | 120.3° |
| C15 | C30 | H301 | 119.3° | 120.0° |
| C09 | C10 | H101 | 118.7° | 120.0° |
| C10 | C09 | H091 | 119.8° | 119.8° |
| C12 | C13 | C14 | 121.8° | 119.9° |
| C12 | C13 | H131 | 119.1° | 120.0° |
| O21 | C19 | C18 | 116.5° | 120.0° |
| C19 | O21 | H1 | 109.5° | 117.0° |
| C19 | C18 | N17 | 124.9° | 127.0° |
| C19 | C18 | C22 | 130.3° | 127.0° |
| C16 | C15 | C14 | 121.6° | 119.8° |
| C15 | C16 | N17 | 110.2° | 109.4° |
| C15 | C16 | H161 | 109.3° | 109.5° |
| C15 | C16 | H162 | 109.3° | 109.5° |
| C15 | C14 | C13 | 121.6° | 120.1° |
| C15 | C14 | H141 | 119.2° | 119.9° |
| C14 | C13 | H131 | 119.1° | 120.0° |
| C13 | C14 | H141 | 119.2° | 120.0° |
| C16 | N17 | C18 | 124.6° | 126.4° |
| C16 | N17 | C25 | 126.7° | 126.5° |
| N17 | C16 | H161 | 109.3° | 109.5° |
| N17 | C16 | H162 | 109.3° | 109.4° |
| N17 | C18 | C22 | 104.8° | 106.1° |
| C18 | N17 | C25 | 108.7° | 107.1° |
| C18 | C22 | CL23 | 126.0° | 126.2° |
| C18 | C22 | N24 | 111.6° | 107.6° |
| N17 | C25 | N24 | 110.5° | 109.5° |
| N17 | C25 | C26 | 122.7° | 125.3° |
| CL23 | C22 | N24 | 122.4° | 126.2° |
| C22 | N24 | C25 | 104.4° | 109.8° |
| N24 | C25 | C26 | 126.8° | 125.2° |
| C25 | C26 | C27 | 116.7° | 109.5° |
| C25 | C26 | H261 | 107.6° | 109.5° |
| C25 | C26 | H262 | 107.6° | 109.5° |
| C27 | C28 | C29 | 113.5° | 109.5° |
| C28 | C27 | C26 | 115.2° | 109.4° |
| C27 | C28 | H282 | 108.5° | 109.4° |
| C27 | C28 | H281 | 108.5° | 109.5° |
| C28 | C27 | H272 | 108.0° | 109.4° |
| C28 | C27 | H271 | 108.0° | 109.5° |
| C29 | C28 | H282 | 108.4° | 109.5° |
| C29 | C28 | H281 | 108.4° | 109.5° |
| C28 | C29 | H292 | 109.5° | 109.5° |
| C28 | C29 | H293 | 109.5° | 109.5° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C27 | C26 | H261 | 107.6° | 109.5° |
| C27 | C26 | H262 | 107.7° | 109.5° |
| C26 | C27 | H272 | 108.0° | 109.5° |
| C26 | C27 | H271 | 108.0° | 109.4° |
| H261 | C26 | H262 | 109.5° | 109.4° |
| H282 | C28 | H281 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 109.6° |
| H292 | C29 | H293 | 109.5° | 109.4° |
| H292 | C29 | H291 | 109.5° | 109.5° |
| H293 | C29 | H291 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | N01 | C05 | H011 | 180.0° | 179.9° |
| N01 | N02 | N03 | N04 | 0.1° | 0.0° |
| N02 | N01 | C05 | N04 | 0.6° | 0.1° |
| N02 | N01 | C05 | C06 | 179.6° | 179.8° |
| N03 | N02 | N01 | C05 | 0.3° | 0.0° |
| N02 | N03 | N04 | C05 | 0.5° | 0.0° |
| N03 | N02 | N01 | H011 | 179.7° | 179.9° |
| N01 | C05 | N04 | N03 | 0.7° | 0.1° |
| N01 | C05 | N04 | C06 | 178.9° | 179.7° |
| N01 | C05 | C06 | C07 | 16.2° | 0.3° |
| N01 | C05 | C06 | C11 | 163.9° | 179.7° |
| N03 | N04 | C05 | C06 | 179.6° | 179.8° |
| N04 | C05 | C06 | C07 | 162.5° | 180.0° |
| N04 | C05 | C06 | C11 | 17.4° | 0.0° |
| N04 | C05 | N01 | H011 | 179.4° | 179.9° |
| C05 | C06 | C07 | C11 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 179.8° | 179.7° |
| C05 | C06 | C11 | C12 | 0.2° | 0.0° |
| C05 | C06 | C11 | C10 | 179.7° | 180.0° |
| C05 | C06 | C07 | H071 | 0.2° | 0.0° |
| C06 | C05 | N01 | H011 | 0.4° | 0.4° |
| C06 | C07 | C08 | H071 | 180.0° | 179.7° |
| C06 | C07 | C08 | C09 | 0.0° | 0.3° |
| C07 | C06 | C11 | C12 | 179.9° | 180.0° |
| C07 | C06 | C11 | C10 | 0.2° | 0.1° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | C11 | 0.1° | 0.2° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 0.0° | 0.1° |
| C07 | C08 | C09 | H091 | 180.0° | 180.0° |
| C06 | C11 | C12 | C31 | 60.5° | 49.9° |
| C06 | C11 | C12 | C10 | 180.0° | 180.0° |
| C06 | C11 | C10 | C09 | 0.1° | 0.3° |
| C06 | C11 | C12 | C13 | 119.5° | 130.0° |
| C06 | C11 | C10 | H101 | 179.8° | 179.9° |
| C11 | C06 | C07 | H071 | 179.9° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.2° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 179.9° | 179.9° |
| C09 | C08 | C07 | H071 | 180.0° | 180.0° |
| C30 | C31 | C12 | H311 | 180.0° | 179.9° |
| C30 | C31 | C12 | C11 | 179.8° | 180.0° |
| C31 | C30 | C15 | H301 | 180.0° | 179.8° |
| C30 | C31 | C12 | C13 | 0.2° | 0.1° |
| C31 | C30 | C15 | C16 | 179.3° | 179.9° |
| C31 | C30 | C15 | C14 | 0.9° | 0.4° |
| C31 | C12 | C11 | C13 | 180.0° | 180.0° |
| C31 | C12 | C11 | C10 | 119.5° | 130.0° |
| C12 | C31 | C30 | C15 | 0.2° | 0.2° |
| C31 | C12 | C13 | C14 | 0.0° | 0.0° |
| C31 | C12 | C13 | H131 | 180.0° | 179.7° |
| C12 | C31 | C30 | H301 | 179.8° | 179.7° |
| C12 | C11 | C10 | C09 | 179.9° | 179.7° |
| C11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 0.1° | 0.1° |
| C11 | C12 | C13 | H131 | 0.0° | 0.2° |
| C11 | C12 | C31 | H311 | 0.2° | 0.2° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 60.5° | 50.0° |
| C11 | C10 | C09 | H091 | 179.9° | 179.7° |
| O20 | C19 | O21 | C18 | 179.5° | 179.9° |
| O20 | C19 | C18 | N17 | 49.7° | 180.0° |
| O20 | C19 | C18 | C22 | 130.5° | 0.1° |
| O20 | C19 | O21 | H1 | 0.0° | 0.0° |
| C30 | C15 | C16 | C14 | 178.3° | 179.5° |
| C30 | C15 | C14 | C13 | 1.0° | 0.5° |
| C30 | C15 | C16 | N17 | 93.6° | 90.5° |
| C30 | C15 | C14 | H141 | 179.0° | 179.5° |
| C30 | C15 | C16 | H161 | 26.6° | 29.5° |
| C30 | C15 | C16 | H162 | 146.3° | 149.5° |
| C15 | C30 | C31 | H311 | 179.8° | 180.0° |
| C10 | C09 | C08 | H081 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.6° | 0.3° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | H141 | 179.4° | 179.8° |
| C13 | C12 | C31 | H311 | 179.8° | 179.8° |
| O21 | C19 | C18 | N17 | 129.8° | 0.1° |
| O21 | C19 | C18 | C22 | 50.0° | 180.0° |
| C19 | C18 | N17 | C16 | 1.0° | 0.0° |
| C19 | C18 | N17 | C22 | 179.8° | 180.0° |
| C19 | C18 | N17 | C25 | 179.2° | 179.9° |
| C19 | C18 | C22 | CL23 | 0.5° | 0.1° |
| C19 | C18 | C22 | N24 | 179.5° | 179.8° |
| C18 | C19 | O21 | H1 | 179.5° | 180.0° |
| C16 | C15 | C14 | C13 | 179.4° | 180.0° |
| C15 | C16 | N17 | H161 | 120.1° | 120.0° |
| C15 | C16 | N17 | H162 | 120.1° | 120.0° |
| C15 | C16 | N17 | C18 | 79.5° | 90.0° |
| C15 | C16 | N17 | C25 | 98.3° | 90.0° |
| C16 | C15 | C14 | H141 | 0.6° | 0.0° |
| C15 | C16 | H161 | H162 | 119.7° | 120.0° |
| C16 | C15 | C30 | H301 | 0.8° | 0.1° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C14 | C15 | C16 | N17 | 84.8° | 90.0° |
| C15 | C14 | C13 | H131 | 179.4° | 180.0° |
| C14 | C15 | C16 | H161 | 155.1° | 150.0° |
| C14 | C15 | C16 | H162 | 35.3° | 30.0° |
| C14 | C15 | C30 | H301 | 179.2° | 179.4° |
| C16 | N17 | C18 | C25 | 178.2° | 179.9° |
| C16 | N17 | C18 | C22 | 178.8° | 180.0° |
| C16 | N17 | C25 | N24 | 178.9° | 179.8° |
| C16 | N17 | C25 | C26 | 1.4° | 0.2° |
| N17 | C16 | H161 | H162 | 119.7° | 120.0° |
| N17 | C18 | C22 | CL23 | 179.7° | 180.0° |
| N17 | C18 | C22 | N24 | 0.3° | 0.2° |
| C18 | N17 | C25 | N24 | 0.8° | 0.3° |
| C18 | N17 | C25 | C26 | 179.5° | 179.9° |
| C18 | N17 | C16 | H161 | 40.6° | 29.9° |
| C18 | N17 | C16 | H162 | 160.4° | 150.0° |
| C22 | C18 | N17 | C25 | 0.6° | 0.0° |
| C18 | C22 | CL23 | N24 | 180.0° | 179.7° |
| C18 | C22 | N24 | C25 | 0.2° | 0.4° |
| N17 | C25 | N24 | C22 | 0.6° | 0.4° |
| N17 | C25 | N24 | C26 | 179.7° | 179.6° |
| N17 | C25 | C26 | C27 | 86.9° | 90.5° |
| N17 | C25 | C26 | H261 | 34.1° | 29.6° |
| N17 | C25 | C26 | H262 | 152.0° | 149.5° |
| C25 | N17 | C16 | H161 | 141.6° | 150.0° |
| C25 | N17 | C16 | H162 | 21.8° | 30.0° |
| CL23 | C22 | N24 | C25 | 179.8° | 179.8° |
| C22 | N24 | C25 | C26 | 179.7° | 180.0° |
| N24 | C25 | C26 | C27 | 92.7° | 90.0° |
| N24 | C25 | C26 | H261 | 146.2° | 150.0° |
| N24 | C25 | C26 | H262 | 28.3° | 30.0° |
| C25 | C26 | C27 | C28 | 3.3° | 180.0° |
| C25 | C26 | C27 | H261 | 121.0° | 120.0° |
| C25 | C26 | C27 | H262 | 121.0° | 120.0° |
| C25 | C26 | H261 | H262 | 116.7° | 120.0° |
| C25 | C26 | C27 | H272 | 124.2° | 60.0° |
| C25 | C26 | C27 | H271 | 117.5° | 60.1° |
| C27 | C28 | C29 | H282 | 120.6° | 119.9° |
| C27 | C28 | C29 | H281 | 120.6° | 120.0° |
| C28 | C27 | C26 | H272 | 120.9° | 120.0° |
| C28 | C27 | C26 | H271 | 120.8° | 119.9° |
| C28 | C27 | C26 | H261 | 124.4° | 60.0° |
| C28 | C27 | C26 | H262 | 117.7° | 60.0° |
| C27 | C28 | H282 | H281 | 118.2° | 120.0° |
| C28 | C27 | H272 | H271 | 117.4° | 120.0° |
| C27 | C28 | C29 | H292 | 180.0° | 60.0° |
| C27 | C28 | C29 | H293 | 60.0° | 60.0° |
| C27 | C28 | C29 | H291 | 60.0° | 180.0° |
| C29 | C28 | C27 | C26 | 147.2° | 180.0° |
| C29 | C28 | H282 | H281 | 118.1° | 120.0° |
| C29 | C28 | C27 | H272 | 26.4° | 60.1° |
| C29 | C28 | C27 | H271 | 92.0° | 60.0° |
| C28 | C29 | H292 | H293 | 120.0° | 120.0° |
| C28 | C29 | H292 | H291 | 120.0° | 120.0° |
| C28 | C29 | H293 | H291 | 120.0° | 120.0° |
| C27 | C26 | H261 | H262 | 116.7° | 120.0° |
| C26 | C27 | C28 | H282 | 26.6° | 60.0° |
| C26 | C27 | C28 | H281 | 92.2° | 60.0° |
| C26 | C27 | H272 | H271 | 117.4° | 120.0° |
| H101 | C10 | C09 | H091 | 0.1° | 0.1° |
| H131 | C13 | C14 | H141 | 0.6° | 0.0° |
| H261 | C26 | C27 | H272 | 114.8° | 179.9° |
| H261 | C26 | C27 | H271 | 3.5° | 60.0° |
| H262 | C26 | C27 | H272 | 3.1° | 60.0° |
| H262 | C26 | C27 | H271 | 121.4° | 179.9° |
| H282 | C28 | C27 | H272 | 94.2° | 180.0° |
| H282 | C28 | C27 | H271 | 147.4° | 59.9° |
| H282 | C28 | C29 | H292 | 59.4° | 179.9° |
| H282 | C28 | C29 | H293 | 179.4° | 60.0° |
| H282 | C28 | C29 | H291 | 60.6° | 60.0° |
| H281 | C28 | C27 | H272 | 147.0° | 60.0° |
| H281 | C28 | C27 | H271 | 28.7° | 179.9° |
| H281 | C28 | C29 | H292 | 59.4° | 60.0° |
| H281 | C28 | C29 | H293 | 60.7° | 180.0° |
| H281 | C28 | C29 | H291 | 179.4° | 60.0° |
| H071 | C07 | C08 | H081 | 0.0° | 0.3° |
| H081 | C08 | C09 | H091 | 0.0° | 0.3° |
| H292 | C29 | H293 | H291 | 120.0° | 120.0° |
| H301 | C30 | C31 | H311 | 0.2° | 0.2° |
