A1JBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C03 | N02 | sing | 1.36Å | 1.36Å | Aromatic |
| N04 | C03 | sing | 1.33Å | 1.36Å | Aromatic |
| C05 | N04 | doub | 1.32Å | 1.33Å | Aromatic |
| C07 | N06 | doub | 1.33Å | 1.33Å | Aromatic |
| C09 | C08 | sing | 1.41Å | 1.44Å | Aromatic |
| N10 | C09 | doub | 1.30Å | 1.32Å | Aromatic |
| C08 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
| N11 | C07 | sing | 1.38Å | 1.46Å | |
| C12 | N11 | sing | 1.46Å | 1.46Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.32Å | Aromatic |
| C16 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.33Å | 1.33Å | Aromatic |
| C19 | C05 | sing | 1.48Å | 1.53Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| N25 | C21 | sing | 1.40Å | 1.46Å | |
| C26 | N25 | sing | 1.35Å | 1.47Å | |
| S27 | C26 | doub | 1.71Å | 1.60Å | |
| N28 | C26 | sing | 1.35Å | 1.47Å | |
| C29 | N28 | sing | 1.40Å | 1.46Å | |
| C30 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C33 | sing | 1.51Å | 1.52Å | |
| F36 | C35 | sing | 1.40Å | 1.36Å | |
| F37 | C35 | sing | 1.40Å | 1.37Å | |
| F38 | C35 | sing | 1.40Å | 1.36Å | |
| N02 | N10 | sing | 1.40Å | 1.35Å | Aromatic |
| C03 | C08 | doub | 1.41Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C29 | C34 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 125.0° | 125.9° |
| C01 | N02 | N10 | 124.3° | 125.9° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C03 | N04 | 135.2° | 134.5° |
| C03 | N02 | N10 | 110.6° | 108.2° |
| N02 | C03 | C08 | 107.2° | 106.6° |
| C03 | N04 | C05 | 121.8° | 120.7° |
| N04 | C03 | C08 | 117.6° | 118.9° |
| N04 | C05 | N06 | 120.7° | 122.4° |
| N04 | C05 | C19 | 122.7° | 118.8° |
| N06 | C07 | C08 | 118.0° | 118.4° |
| N06 | C07 | N11 | 121.6° | 120.8° |
| C07 | N06 | C05 | 122.3° | 121.1° |
| C08 | C09 | N10 | 108.5° | 108.5° |
| C09 | C08 | C07 | 135.1° | 134.5° |
| C09 | C08 | C03 | 105.4° | 107.0° |
| C08 | C09 | H091 | 125.7° | 125.8° |
| C09 | N10 | N02 | 108.3° | 109.7° |
| N10 | C09 | H091 | 125.8° | 125.8° |
| C08 | C07 | N11 | 120.4° | 120.8° |
| C07 | C08 | C03 | 119.6° | 118.5° |
| C07 | N11 | C12 | 124.1° | 120.0° |
| C07 | N11 | H111 | 105.7° | 120.0° |
| N11 | C12 | C13 | 114.5° | 109.5° |
| N11 | C12 | H121 | 108.2° | 109.5° |
| N11 | C12 | H122 | 108.2° | 109.5° |
| C12 | N11 | H111 | 105.7° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.5° |
| C12 | C13 | C18 | 119.7° | 120.4° |
| C13 | C12 | H121 | 108.2° | 109.4° |
| C13 | C12 | H122 | 108.2° | 109.5° |
| C13 | C14 | N15 | 121.3° | 120.8° |
| C14 | C13 | C18 | 119.1° | 119.1° |
| C13 | C14 | H141 | 119.4° | 119.6° |
| C14 | N15 | C16 | 121.1° | 121.7° |
| N15 | C14 | H141 | 119.4° | 119.6° |
| N15 | C16 | C17 | 121.1° | 120.7° |
| N15 | C16 | H161 | 119.4° | 119.6° |
| C16 | C17 | C18 | 119.4° | 119.2° |
| C17 | C16 | H161 | 119.5° | 119.6° |
| C16 | C17 | H171 | 120.3° | 120.4° |
| C17 | C18 | C13 | 118.1° | 118.4° |
| C18 | C17 | H171 | 120.3° | 120.4° |
| C17 | C18 | H181 | 121.0° | 120.8° |
| N06 | C05 | C19 | 116.5° | 118.8° |
| C05 | C19 | C20 | 117.9° | 120.1° |
| C05 | C19 | C24 | 123.2° | 120.1° |
| C19 | C20 | C21 | 121.2° | 119.8° |
| C20 | C19 | C24 | 118.9° | 119.8° |
| C19 | C20 | H201 | 119.4° | 120.1° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | N25 | 114.9° | 120.0° |
| C21 | C20 | H201 | 119.4° | 120.2° |
| C22 | C23 | C24 | 120.9° | 120.2° |
| C23 | C22 | C21 | 119.2° | 120.2° |
| C23 | C22 | H221 | 120.4° | 119.9° |
| C22 | C23 | H231 | 119.5° | 119.9° |
| C23 | C24 | C19 | 119.8° | 120.0° |
| C24 | C23 | H231 | 119.6° | 119.9° |
| C23 | C24 | H241 | 120.1° | 120.0° |
| C22 | C21 | N25 | 125.1° | 120.0° |
| C21 | C22 | H221 | 120.4° | 119.9° |
| C21 | N25 | C26 | 128.4° | 120.0° |
| C21 | N25 | H251 | 115.8° | 120.0° |
| N25 | C26 | S27 | 113.7° | 120.0° |
| N25 | C26 | N28 | 131.7° | 120.0° |
| C26 | N25 | H251 | 115.8° | 120.0° |
| S27 | C26 | N28 | 114.6° | 120.0° |
| C26 | N28 | C29 | 130.5° | 120.0° |
| C26 | N28 | H281 | 114.8° | 120.0° |
| N28 | C29 | C30 | 115.4° | 120.1° |
| N28 | C29 | C34 | 125.8° | 120.0° |
| C29 | N28 | H281 | 114.7° | 120.0° |
| C29 | C30 | C31 | 121.8° | 119.9° |
| C30 | C29 | C34 | 118.8° | 119.8° |
| C29 | C30 | H301 | 119.1° | 120.0° |
| C30 | C31 | C32 | 118.9° | 120.1° |
| C31 | C30 | H301 | 119.1° | 120.0° |
| C30 | C31 | H311 | 120.6° | 120.0° |
| C31 | C32 | C33 | 119.8° | 120.2° |
| C32 | C31 | H311 | 120.5° | 120.0° |
| C31 | C32 | H321 | 120.1° | 119.9° |
| C32 | C33 | C34 | 121.6° | 120.1° |
| C32 | C33 | C35 | 116.7° | 120.0° |
| C33 | C32 | H321 | 120.1° | 119.9° |
| C34 | C33 | C35 | 121.7° | 119.9° |
| C33 | C34 | C29 | 119.1° | 119.9° |
| C33 | C34 | H341 | 120.4° | 120.1° |
| C33 | C35 | F36 | 108.8° | 109.4° |
| C33 | C35 | F37 | 110.0° | 109.5° |
| C33 | C35 | F38 | 109.6° | 109.5° |
| F36 | C35 | F37 | 108.8° | 109.5° |
| F36 | C35 | F38 | 109.9° | 109.5° |
| F37 | C35 | F38 | 109.7° | 109.5° |
| C13 | C18 | H181 | 121.0° | 120.8° |
| C19 | C24 | H241 | 120.1° | 120.0° |
| C29 | C34 | H341 | 120.4° | 120.0° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | N10 | 179.7° | 179.9° |
| C01 | N02 | C03 | N04 | 0.2° | 0.2° |
| C01 | N02 | N10 | C09 | 179.9° | 179.9° |
| C01 | N02 | C03 | C08 | 179.9° | 179.9° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.1° |
| N02 | C03 | N04 | C08 | 179.9° | 179.7° |
| N02 | C03 | N04 | C05 | 179.9° | 180.0° |
| N02 | C03 | C08 | C09 | 0.1° | 0.0° |
| C03 | N02 | N10 | C09 | 0.2° | 0.0° |
| N02 | C03 | C08 | C07 | 179.7° | 180.0° |
| C03 | N02 | C01 | H013 | 179.6° | 90.1° |
| C03 | N02 | C01 | H012 | 59.6° | 150.0° |
| C03 | N02 | C01 | H011 | 60.3° | 29.9° |
| N04 | C03 | C08 | C09 | 180.0° | 179.8° |
| N04 | C03 | C08 | C07 | 0.3° | 0.3° |
| C03 | N04 | C05 | N06 | 0.3° | 0.0° |
| C03 | N04 | C05 | C19 | 179.9° | 180.0° |
| N04 | C03 | N02 | N10 | 179.9° | 179.7° |
| N04 | C05 | N06 | C07 | 0.9° | 0.4° |
| N04 | C05 | N06 | C19 | 179.7° | 180.0° |
| N04 | C05 | C19 | C20 | 107.8° | 179.7° |
| C05 | N04 | C03 | C08 | 0.0° | 0.3° |
| N04 | C05 | C19 | C24 | 74.1° | 0.0° |
| N06 | C07 | C08 | C09 | 179.6° | 179.9° |
| N06 | C07 | C08 | N11 | 178.6° | 179.6° |
| N06 | C07 | N11 | C12 | 42.1° | 0.1° |
| C07 | N06 | C05 | C19 | 179.4° | 179.6° |
| N06 | C07 | C08 | C03 | 0.9° | 0.1° |
| N06 | C07 | N11 | H111 | 164.1° | 180.0° |
| C08 | C09 | N10 | H091 | 180.0° | 179.9° |
| C09 | C08 | C07 | C03 | 179.5° | 180.0° |
| C09 | C08 | C07 | N11 | 1.0° | 0.3° |
| C08 | C09 | N10 | N02 | 0.1° | 0.0° |
| N10 | C09 | C08 | C07 | 179.5° | 180.0° |
| N10 | C09 | C08 | C03 | 0.0° | 0.0° |
| C08 | C07 | N11 | C12 | 139.3° | 179.5° |
| C08 | C07 | N06 | C05 | 1.2° | 0.4° |
| C07 | C08 | C09 | H091 | 0.5° | 0.0° |
| C08 | C07 | N11 | H111 | 17.3° | 0.4° |
| C07 | N11 | C12 | H111 | 122.0° | 179.9° |
| C07 | N11 | C12 | C13 | 36.3° | 180.0° |
| N11 | C07 | N06 | C05 | 179.8° | 180.0° |
| N11 | C07 | C08 | C03 | 179.5° | 179.7° |
| C07 | N11 | C12 | H121 | 84.5° | 60.1° |
| C07 | N11 | C12 | H122 | 157.0° | 60.0° |
| N11 | C12 | C13 | H121 | 120.8° | 120.0° |
| N11 | C12 | C13 | H122 | 120.7° | 120.1° |
| N11 | C12 | C13 | C14 | 89.1° | 89.7° |
| N11 | C12 | C13 | C18 | 90.8° | 90.0° |
| N11 | C12 | H121 | H122 | 117.8° | 120.1° |
| C12 | C13 | C14 | C18 | 179.9° | 179.7° |
| C12 | C13 | C14 | N15 | 179.7° | 180.0° |
| C12 | C13 | C18 | C17 | 179.6° | 180.0° |
| C13 | C12 | H121 | H122 | 117.7° | 120.0° |
| C12 | C13 | C14 | H141 | 0.3° | 0.0° |
| C12 | C13 | C18 | H181 | 0.4° | 0.0° |
| C13 | C12 | N11 | H111 | 158.3° | 0.1° |
| C13 | C14 | N15 | H141 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.2° | 0.2° |
| C14 | C13 | C12 | H121 | 150.2° | 30.3° |
| C14 | C13 | C12 | H122 | 31.7° | 150.2° |
| C14 | C13 | C18 | H181 | 179.8° | 179.7° |
| C14 | N15 | C16 | C17 | 0.0° | 0.3° |
| N15 | C14 | C13 | C18 | 0.2° | 0.3° |
| C14 | N15 | C16 | H161 | 180.0° | 180.0° |
| N15 | C16 | C17 | H161 | 180.0° | 179.7° |
| N15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C16 | N15 | C14 | H141 | 179.9° | 180.0° |
| N15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.2° | 0.0° |
| C16 | C17 | C18 | H181 | 179.8° | 180.0° |
| C17 | C18 | C13 | H181 | 180.0° | 180.0° |
| C18 | C17 | C16 | H161 | 179.9° | 180.0° |
| N06 | C05 | C19 | C20 | 71.8° | 0.3° |
| N06 | C05 | C19 | C24 | 106.2° | 180.0° |
| C05 | C19 | C20 | C24 | 178.1° | 179.7° |
| C05 | C19 | C20 | C21 | 179.1° | 180.0° |
| C05 | C19 | C24 | C23 | 179.2° | 179.8° |
| C05 | C19 | C20 | H201 | 0.9° | 0.1° |
| C05 | C19 | C24 | H241 | 0.8° | 0.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C20 | C19 | C24 | C23 | 1.2° | 0.5° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | N25 | 179.8° | 180.0° |
| C20 | C19 | C24 | H241 | 178.8° | 179.7° |
| C20 | C21 | C22 | C23 | 0.6° | 0.0° |
| C20 | C21 | C22 | N25 | 179.9° | 180.0° |
| C20 | C21 | N25 | C26 | 118.8° | 41.0° |
| C21 | C20 | C19 | C24 | 1.0° | 0.3° |
| C20 | C21 | C22 | H221 | 179.4° | 180.0° |
| C20 | C21 | N25 | H251 | 61.2° | 138.9° |
| C22 | C23 | C24 | H231 | 180.0° | 179.8° |
| C23 | C22 | C21 | H221 | 180.0° | 180.0° |
| C23 | C22 | C21 | N25 | 179.5° | 180.0° |
| C22 | C23 | C24 | C19 | 0.6° | 0.5° |
| C22 | C23 | C24 | H241 | 179.4° | 179.7° |
| C24 | C23 | C22 | C21 | 0.3° | 0.2° |
| C23 | C24 | C19 | H241 | 180.0° | 179.8° |
| C24 | C23 | C22 | H221 | 179.7° | 179.8° |
| C22 | C21 | N25 | C26 | 61.1° | 139.0° |
| C22 | C21 | C20 | H201 | 180.0° | 179.9° |
| C21 | C22 | C23 | H231 | 179.7° | 180.0° |
| C22 | C21 | N25 | H251 | 118.9° | 41.1° |
| C21 | N25 | C26 | H251 | 180.0° | 179.9° |
| C21 | N25 | C26 | S27 | 177.4° | 5.8° |
| C21 | N25 | C26 | N28 | 2.4° | 174.2° |
| N25 | C21 | C20 | H201 | 0.2° | 0.1° |
| N25 | C21 | C22 | H221 | 0.5° | 0.0° |
| N25 | C26 | S27 | N28 | 179.9° | 180.0° |
| N25 | C26 | N28 | C29 | 2.8° | 174.2° |
| N25 | C26 | N28 | H281 | 177.2° | 5.7° |
| S27 | C26 | N28 | C29 | 177.4° | 5.7° |
| S27 | C26 | N25 | H251 | 2.5° | 174.3° |
| S27 | C26 | N28 | H281 | 2.6° | 174.3° |
| C26 | N28 | C29 | H281 | 180.0° | 180.0° |
| C26 | N28 | C29 | C30 | 109.7° | 41.2° |
| C26 | N28 | C29 | C34 | 72.7° | 139.1° |
| N28 | C26 | N25 | H251 | 177.6° | 5.7° |
| N28 | C29 | C30 | C34 | 177.7° | 179.7° |
| N28 | C29 | C30 | C31 | 178.6° | 180.0° |
| N28 | C29 | C34 | C33 | 178.4° | 179.7° |
| N28 | C29 | C30 | H301 | 1.4° | 0.1° |
| N28 | C29 | C34 | H341 | 1.6° | 0.0° |
| C29 | C30 | C31 | H301 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.4° | 0.1° |
| C30 | C29 | C34 | C33 | 1.0° | 0.6° |
| C29 | C30 | C31 | H311 | 179.7° | 179.9° |
| C30 | C29 | C34 | H341 | 179.0° | 179.7° |
| C30 | C29 | N28 | H281 | 70.2° | 138.7° |
| C30 | C31 | C32 | H311 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.0° | 0.1° |
| C31 | C30 | C29 | C34 | 0.9° | 0.3° |
| C30 | C31 | C32 | H321 | 180.0° | 180.0° |
| C31 | C32 | C33 | H321 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.1° | 0.3° |
| C31 | C32 | C33 | C35 | 179.7° | 180.0° |
| C32 | C31 | C30 | H301 | 179.7° | 179.9° |
| C32 | C33 | C34 | C35 | 179.5° | 179.7° |
| C32 | C33 | C35 | F36 | 37.8° | 0.0° |
| C32 | C33 | C35 | F37 | 81.3° | 120.0° |
| C32 | C33 | C35 | F38 | 157.9° | 120.0° |
| C32 | C33 | C34 | C29 | 0.7° | 0.6° |
| C33 | C32 | C31 | H311 | 180.0° | 179.9° |
| C32 | C33 | C34 | H341 | 179.4° | 179.7° |
| C34 | C33 | C35 | F36 | 141.8° | 179.7° |
| C34 | C33 | C35 | F37 | 99.1° | 59.7° |
| C34 | C33 | C35 | F38 | 21.6° | 60.2° |
| C33 | C34 | C29 | H341 | 180.0° | 179.7° |
| C34 | C33 | C32 | H321 | 179.9° | 179.7° |
| C33 | C35 | F36 | F37 | 119.9° | 120.0° |
| C33 | C35 | F36 | F38 | 120.0° | 120.0° |
| C33 | C35 | F37 | F38 | 120.7° | 120.0° |
| C35 | C33 | C34 | C29 | 179.8° | 179.7° |
| C35 | C33 | C32 | H321 | 0.3° | 0.0° |
| C35 | C33 | C34 | H341 | 0.2° | 0.0° |
| F36 | C35 | F37 | F38 | 120.2° | 120.1° |
| N10 | N02 | C03 | C08 | 0.2° | 0.0° |
| N10 | N02 | C01 | H013 | 0.0° | 90.0° |
| N10 | N02 | C01 | H012 | 120.0° | 29.9° |
| N10 | N02 | C01 | H011 | 120.0° | 150.0° |
| N02 | N10 | C09 | H091 | 179.8° | 180.0° |
| C03 | C08 | C09 | H091 | 180.0° | 179.9° |
| C18 | C13 | C12 | H121 | 29.9° | 150.0° |
| C18 | C13 | C12 | H122 | 148.4° | 30.0° |
| C18 | C13 | C14 | H141 | 179.8° | 179.7° |
| C13 | C18 | C17 | H171 | 179.8° | 179.7° |
| C24 | C19 | C20 | H201 | 179.0° | 179.8° |
| C19 | C24 | C23 | H231 | 179.4° | 179.7° |
| C34 | C29 | C30 | H301 | 179.1° | 179.8° |
| C34 | C29 | N28 | H281 | 107.3° | 41.0° |
| H121 | C12 | N11 | H111 | 37.5° | 120.0° |
| H122 | C12 | N11 | H111 | 81.0° | 120.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H161 | C16 | C17 | H171 | 0.1° | 0.3° |
| H171 | C17 | C18 | H181 | 0.2° | 0.3° |
| H221 | C22 | C23 | H231 | 0.3° | 0.0° |
| H231 | C23 | C24 | H241 | 0.6° | 0.1° |
| H301 | C30 | C31 | H311 | 0.3° | 0.0° |
| H311 | C31 | C32 | H321 | 0.0° | 0.1° |
