X3L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N17 | N16 | sing | 1.40Å | 1.38Å | Aromatic |
N17 | C18 | doub | 1.31Å | 1.34Å | Aromatic |
N16 | C14 | sing | 1.35Å | 1.31Å | Aromatic |
C18 | C19 | sing | 1.51Å | 1.53Å | |
C18 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.51Å | 1.53Å | |
C14 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.48Å | 1.51Å | |
C26 | C24 | sing | 1.53Å | 1.53Å | |
C12 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
C12 | N20 | sing | 1.33Å | 1.32Å | Aromatic |
C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C24 | C25 | sing | 1.53Å | 1.54Å | |
C24 | N23 | sing | 1.47Å | 1.47Å | |
N20 | C08 | doub | 1.32Å | 1.30Å | Aromatic |
N23 | C27 | sing | 1.47Å | 1.43Å | |
N23 | C22 | sing | 1.40Å | 1.44Å | |
C10 | N09 | doub | 1.32Å | 1.32Å | Aromatic |
C27 | C29 | sing | 1.51Å | 1.56Å | |
C27 | C28 | sing | 1.53Å | 1.54Å | |
C08 | N09 | sing | 1.32Å | 1.31Å | Aromatic |
C08 | N07 | sing | 1.39Å | 1.46Å | |
C21 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
C21 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | C03 | sing | 1.40Å | 1.36Å | Aromatic |
C29 | O30 | doub | 1.21Å | 1.19Å | |
C29 | N02 | sing | 1.35Å | 1.42Å | |
C06 | N07 | sing | 1.40Å | 1.46Å | |
C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
C03 | N02 | sing | 1.40Å | 1.46Å | |
C03 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
N02 | C01 | sing | 1.47Å | 1.45Å | |
C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C15 | H153 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C26 | H263 | sing | 1.09Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C28 | H283 | sing | 1.09Å | 1.10Å | |
C28 | H282 | sing | 1.09Å | 1.10Å | |
C28 | H281 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C19 | H193 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C25 | H252 | sing | 1.09Å | 1.10Å | |
C25 | H253 | sing | 1.09Å | 1.10Å | |
C25 | H251 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
N07 | H071 | sing | 0.97Å | 1.00Å | |
N16 | H161 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N16 | N17 | C18 | 107.2° | 108.5° |
N17 | N16 | C14 | 110.8° | 108.3° |
N17 | N16 | H161 | 124.6° | 125.8° |
N17 | C18 | C19 | 126.5° | 125.9° |
N17 | C18 | C13 | 107.1° | 108.1° |
N16 | C14 | C15 | 125.9° | 126.2° |
N16 | C14 | C13 | 106.8° | 107.6° |
C14 | N16 | H161 | 124.6° | 125.9° |
C19 | C18 | C13 | 126.4° | 126.0° |
C18 | C19 | H192 | 109.5° | 109.4° |
C18 | C19 | H193 | 109.5° | 109.5° |
C18 | C19 | H191 | 109.5° | 109.4° |
C18 | C13 | C14 | 108.0° | 107.5° |
C18 | C13 | C12 | 126.1° | 126.2° |
C15 | C14 | C13 | 127.3° | 126.2° |
C14 | C15 | H151 | 109.5° | 109.5° |
C14 | C15 | H152 | 109.5° | 109.4° |
C14 | C15 | H153 | 109.5° | 109.5° |
C14 | C13 | C12 | 126.0° | 126.3° |
C13 | C12 | C11 | 122.8° | 120.5° |
C13 | C12 | N20 | 118.1° | 120.5° |
C26 | C24 | C25 | 113.1° | 109.5° |
C26 | C24 | N23 | 108.9° | 109.5° |
C26 | C24 | H241 | 106.7° | 109.4° |
C24 | C26 | H261 | 109.5° | 109.5° |
C24 | C26 | H263 | 109.4° | 109.5° |
C24 | C26 | H262 | 109.5° | 109.5° |
C11 | C12 | N20 | 119.1° | 119.0° |
C12 | C11 | C10 | 119.5° | 118.5° |
C12 | C11 | H111 | 120.2° | 120.8° |
C12 | N20 | C08 | 119.6° | 120.6° |
C11 | C10 | N09 | 117.5° | 119.3° |
C11 | C10 | H101 | 121.3° | 120.3° |
C10 | C11 | H111 | 120.2° | 120.8° |
C25 | C24 | N23 | 113.7° | 109.5° |
C25 | C24 | H241 | 106.7° | 109.4° |
C24 | C25 | H252 | 109.5° | 109.5° |
C24 | C25 | H253 | 109.5° | 109.5° |
C24 | C25 | H251 | 109.5° | 109.4° |
C24 | N23 | C27 | 121.9° | 111.0° |
C24 | N23 | C22 | 116.7° | 111.0° |
N23 | C24 | H241 | 107.4° | 109.5° |
N20 | C08 | N09 | 123.6° | 121.7° |
N20 | C08 | N07 | 119.8° | 119.1° |
C27 | N23 | C22 | 114.2° | 112.0° |
N23 | C27 | C29 | 110.5° | 110.1° |
N23 | C27 | C28 | 113.3° | 109.4° |
N23 | C27 | H271 | 109.6° | 109.3° |
N23 | C22 | C21 | 121.8° | 120.1° |
N23 | C22 | C03 | 118.4° | 120.2° |
C10 | N09 | C08 | 120.7° | 121.0° |
N09 | C10 | H101 | 121.2° | 120.4° |
C29 | C27 | C28 | 107.3° | 109.4° |
C27 | C29 | O30 | 127.0° | 120.3° |
C27 | C29 | N02 | 112.1° | 119.4° |
C29 | C27 | H271 | 107.8° | 109.3° |
C27 | C28 | H283 | 109.5° | 109.4° |
C27 | C28 | H282 | 109.4° | 109.5° |
C27 | C28 | H281 | 109.5° | 109.5° |
C28 | C27 | H271 | 108.1° | 109.4° |
N09 | C08 | N07 | 116.6° | 119.2° |
C08 | N07 | C06 | 123.9° | 120.0° |
C08 | N07 | H071 | 118.1° | 120.0° |
C22 | C21 | C06 | 119.0° | 119.9° |
C21 | C22 | C03 | 119.7° | 119.7° |
C22 | C21 | H211 | 120.5° | 120.1° |
C21 | C06 | N07 | 124.9° | 119.9° |
C21 | C06 | C05 | 120.7° | 120.1° |
C06 | C21 | H211 | 120.5° | 120.0° |
C22 | C03 | N02 | 119.2° | 119.4° |
C22 | C03 | C04 | 121.3° | 120.2° |
O30 | C29 | N02 | 120.8° | 120.3° |
C29 | N02 | C03 | 121.1° | 118.6° |
C29 | N02 | C01 | 119.8° | 120.7° |
N07 | C06 | C05 | 114.4° | 119.9° |
C06 | N07 | H071 | 118.0° | 120.0° |
C06 | C05 | C04 | 120.5° | 120.1° |
C06 | C05 | H051 | 119.8° | 120.0° |
N02 | C03 | C04 | 119.3° | 120.4° |
C03 | N02 | C01 | 118.8° | 120.7° |
C03 | C04 | C05 | 118.7° | 120.0° |
C03 | C04 | H041 | 120.7° | 119.9° |
N02 | C01 | H011 | 109.5° | 109.5° |
N02 | C01 | H012 | 109.4° | 109.5° |
N02 | C01 | H013 | 109.5° | 109.5° |
C05 | C04 | H041 | 120.6° | 120.1° |
C04 | C05 | H051 | 119.7° | 120.0° |
H151 | C15 | H152 | 109.5° | 109.5° |
H151 | C15 | H153 | 109.5° | 109.5° |
H152 | C15 | H153 | 109.5° | 109.4° |
H261 | C26 | H263 | 109.5° | 109.4° |
H261 | C26 | H262 | 109.4° | 109.4° |
H263 | C26 | H262 | 109.5° | 109.5° |
H283 | C28 | H282 | 109.5° | 109.5° |
H283 | C28 | H281 | 109.5° | 109.5° |
H282 | C28 | H281 | 109.5° | 109.5° |
H011 | C01 | H012 | 109.4° | 109.5° |
H011 | C01 | H013 | 109.5° | 109.5° |
H012 | C01 | H013 | 109.5° | 109.4° |
H192 | C19 | H193 | 109.5° | 109.5° |
H192 | C19 | H191 | 109.4° | 109.4° |
H193 | C19 | H191 | 109.5° | 109.5° |
H252 | C25 | H253 | 109.5° | 109.5° |
H252 | C25 | H251 | 109.4° | 109.4° |
H253 | C25 | H251 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N17 | N16 | C14 | H161 | 180.0° | 179.8° |
N16 | N17 | C18 | C19 | 179.8° | 179.9° |
N16 | N17 | C18 | C13 | 0.0° | 0.2° |
N17 | N16 | C14 | C15 | 179.9° | 179.8° |
N17 | N16 | C14 | C13 | 0.3° | 0.2° |
C18 | N17 | N16 | C14 | 0.2° | 0.0° |
N17 | C18 | C19 | C13 | 179.7° | 179.9° |
N17 | C18 | C13 | C14 | 0.2° | 0.3° |
N17 | C18 | C13 | C12 | 179.4° | 180.0° |
N17 | C18 | C19 | H192 | 0.0° | 85.5° |
N17 | C18 | C19 | H193 | 120.0° | 34.5° |
N17 | C18 | C19 | H191 | 120.0° | 154.5° |
C18 | N17 | N16 | H161 | 179.8° | 179.8° |
N16 | C14 | C13 | C18 | 0.3° | 0.3° |
N16 | C14 | C15 | C13 | 179.8° | 179.9° |
N16 | C14 | C13 | C12 | 179.5° | 180.0° |
N16 | C14 | C15 | H151 | 89.8° | 90.0° |
N16 | C14 | C15 | H152 | 150.1° | 30.1° |
N16 | C14 | C15 | H153 | 30.1° | 150.0° |
C19 | C18 | C13 | C14 | 179.6° | 179.8° |
C19 | C18 | C13 | C12 | 0.4° | 0.0° |
C18 | C19 | H192 | H193 | 120.0° | 120.0° |
C18 | C19 | H192 | H191 | 120.0° | 119.9° |
C18 | C19 | H193 | H191 | 120.0° | 120.0° |
C18 | C13 | C14 | C15 | 179.9° | 179.7° |
C18 | C13 | C14 | C12 | 179.2° | 179.8° |
C18 | C13 | C12 | C11 | 44.5° | 46.5° |
C18 | C13 | C12 | N20 | 135.1° | 133.5° |
C13 | C18 | C19 | H192 | 179.7° | 94.4° |
C13 | C18 | C19 | H193 | 59.8° | 145.5° |
C13 | C18 | C19 | H191 | 60.3° | 25.5° |
C15 | C14 | C13 | C12 | 0.7° | 0.1° |
C14 | C15 | H151 | H152 | 120.0° | 120.0° |
C14 | C15 | H151 | H153 | 120.0° | 120.0° |
C14 | C15 | H152 | H153 | 120.0° | 119.9° |
C15 | C14 | N16 | H161 | 0.1° | 0.0° |
C14 | C13 | C12 | C11 | 136.4° | 133.8° |
C14 | C13 | C12 | N20 | 43.9° | 46.3° |
C13 | C14 | C15 | H151 | 89.9° | 90.0° |
C13 | C14 | C15 | H152 | 30.1° | 150.0° |
C13 | C14 | C15 | H153 | 150.1° | 30.1° |
C13 | C14 | N16 | H161 | 179.7° | 179.9° |
C13 | C12 | C11 | N20 | 179.6° | 179.9° |
C13 | C12 | C11 | C10 | 179.5° | 180.0° |
C13 | C12 | N20 | C08 | 179.3° | 179.7° |
C13 | C12 | C11 | H111 | 0.5° | 0.0° |
C26 | C24 | C25 | N23 | 124.9° | 120.0° |
C26 | C24 | C25 | H241 | 116.9° | 119.9° |
C26 | C24 | N23 | H241 | 115.1° | 120.0° |
C26 | C24 | N23 | C27 | 64.5° | 70.4° |
C26 | C24 | N23 | C22 | 146.9° | 54.8° |
C24 | C26 | H261 | H263 | 120.0° | 120.0° |
C24 | C26 | H261 | H262 | 120.0° | 120.0° |
C24 | C26 | H263 | H262 | 120.0° | 120.1° |
C26 | C24 | C25 | H252 | 180.0° | 180.0° |
C26 | C24 | C25 | H253 | 60.0° | 60.0° |
C26 | C24 | C25 | H251 | 60.0° | 60.1° |
C12 | C11 | C10 | H111 | 180.0° | 180.0° |
C11 | C12 | N20 | C08 | 0.4° | 0.2° |
C12 | C11 | C10 | N09 | 0.2° | 0.0° |
C12 | C11 | C10 | H101 | 179.8° | 179.7° |
N20 | C12 | C11 | C10 | 0.2° | 0.0° |
C12 | N20 | C08 | N09 | 0.2° | 0.5° |
C12 | N20 | C08 | N07 | 178.4° | 179.9° |
N20 | C12 | C11 | H111 | 179.9° | 180.0° |
C11 | C10 | N09 | H101 | 180.0° | 179.7° |
C11 | C10 | N09 | C08 | 0.4° | 0.2° |
C25 | C24 | N23 | H241 | 117.8° | 120.0° |
C25 | C24 | N23 | C27 | 62.6° | 169.6° |
C25 | C24 | N23 | C22 | 85.9° | 65.2° |
C25 | C24 | C26 | H261 | 180.0° | 52.5° |
C25 | C24 | C26 | H263 | 60.0° | 172.5° |
C25 | C24 | C26 | H262 | 60.0° | 67.5° |
C24 | C25 | H252 | H253 | 120.0° | 120.0° |
C24 | C25 | H252 | H251 | 120.0° | 119.9° |
C24 | C25 | H253 | H251 | 120.0° | 120.0° |
C24 | N23 | C27 | C22 | 149.2° | 124.7° |
C24 | N23 | C27 | C29 | 154.1° | 73.9° |
C24 | N23 | C27 | C28 | 85.4° | 46.3° |
C24 | N23 | C22 | C21 | 7.5° | 91.0° |
C24 | N23 | C22 | C03 | 175.3° | 88.8° |
N23 | C24 | C26 | H261 | 52.5° | 172.5° |
N23 | C24 | C26 | H263 | 67.5° | 67.5° |
N23 | C24 | C26 | H262 | 172.5° | 52.6° |
N23 | C24 | C25 | H252 | 55.1° | 60.0° |
N23 | C24 | C25 | H253 | 175.1° | 180.0° |
N23 | C24 | C25 | H251 | 64.9° | 60.0° |
C24 | N23 | C27 | H271 | 35.5° | 166.0° |
N20 | C08 | N09 | C10 | 0.2° | 0.5° |
N20 | C08 | N09 | N07 | 178.7° | 179.4° |
N20 | C08 | N07 | C06 | 12.4° | 175.2° |
N20 | C08 | N07 | H071 | 167.6° | 4.7° |
N23 | C27 | C29 | C28 | 124.0° | 120.2° |
N23 | C27 | C29 | H271 | 119.7° | 120.0° |
N23 | C27 | C28 | H271 | 121.7° | 119.7° |
C27 | N23 | C22 | C21 | 143.4° | 144.4° |
C27 | N23 | C22 | C03 | 33.8° | 35.9° |
N23 | C27 | C29 | O30 | 140.4° | 145.1° |
N23 | C27 | C29 | N02 | 41.0° | 34.9° |
C27 | N23 | C24 | H241 | 179.6° | 49.6° |
N23 | C27 | C28 | H283 | 180.0° | 68.6° |
N23 | C27 | C28 | H282 | 60.0° | 51.4° |
N23 | C27 | C28 | H281 | 60.0° | 171.4° |
C22 | N23 | C27 | C29 | 56.7° | 50.7° |
C22 | N23 | C27 | C28 | 63.8° | 170.9° |
N23 | C22 | C21 | C03 | 177.2° | 179.8° |
N23 | C22 | C21 | C06 | 178.2° | 179.6° |
N23 | C22 | C03 | N02 | 5.9° | 0.5° |
N23 | C22 | C03 | C04 | 178.9° | 179.6° |
N23 | C22 | C21 | H211 | 1.8° | 0.6° |
C22 | N23 | C24 | H241 | 31.9° | 174.8° |
C22 | N23 | C27 | H271 | 175.3° | 69.4° |
C10 | N09 | C08 | N07 | 178.9° | 179.9° |
N09 | C10 | C11 | H111 | 179.8° | 180.0° |
C29 | C27 | C28 | H271 | 116.0° | 119.7° |
C27 | C29 | O30 | N02 | 178.4° | 180.0° |
C27 | C29 | N02 | C03 | 3.9° | 0.8° |
C27 | C29 | N02 | C01 | 178.6° | 179.2° |
C29 | C27 | C28 | H283 | 57.7° | 52.1° |
C29 | C27 | C28 | H282 | 62.3° | 172.0° |
C29 | C27 | C28 | H281 | 177.7° | 68.0° |
C28 | C27 | C29 | O30 | 95.5° | 24.8° |
C28 | C27 | C29 | N02 | 83.0° | 155.1° |
C27 | C28 | H283 | H282 | 120.0° | 120.0° |
C27 | C28 | H283 | H281 | 120.0° | 120.0° |
C27 | C28 | H282 | H281 | 120.0° | 120.0° |
N09 | C08 | N07 | C06 | 166.3° | 5.4° |
C08 | N09 | C10 | H101 | 179.6° | 180.0° |
N09 | C08 | N07 | H071 | 13.7° | 174.7° |
C08 | N07 | C06 | C21 | 8.2° | 146.9° |
C08 | N07 | C06 | H071 | 180.0° | 179.9° |
C08 | N07 | C06 | C05 | 171.1° | 33.1° |
C22 | C21 | C06 | H211 | 180.0° | 179.8° |
C22 | C21 | C06 | N07 | 178.9° | 180.0° |
C22 | C21 | C06 | C05 | 0.3° | 0.0° |
C21 | C22 | C03 | N02 | 176.8° | 179.7° |
C21 | C22 | C03 | C04 | 1.7° | 0.2° |
C06 | C21 | C22 | C03 | 1.0° | 0.1° |
C21 | C06 | N07 | C05 | 179.3° | 179.9° |
C21 | C06 | C05 | C04 | 0.3° | 0.0° |
C21 | C06 | C05 | H051 | 179.7° | 180.0° |
C21 | C06 | N07 | H071 | 171.8° | 33.2° |
C22 | C03 | N02 | C29 | 20.5° | 18.0° |
C22 | C03 | N02 | C04 | 175.2° | 179.9° |
C22 | C03 | N02 | C01 | 154.2° | 162.0° |
C22 | C03 | C04 | C05 | 1.6° | 0.2° |
C03 | C22 | C21 | H211 | 179.0° | 179.6° |
C22 | C03 | C04 | H041 | 178.4° | 179.9° |
O30 | C29 | N02 | C03 | 177.4° | 179.2° |
O30 | C29 | N02 | C01 | 2.8° | 0.8° |
O30 | C29 | C27 | H271 | 20.7° | 94.9° |
C29 | N02 | C03 | C01 | 174.7° | 180.0° |
C29 | N02 | C03 | C04 | 164.2° | 162.0° |
C29 | N02 | C01 | H011 | 180.0° | 90.0° |
C29 | N02 | C01 | H012 | 60.0° | 30.0° |
C29 | N02 | C01 | H013 | 60.0° | 150.0° |
N02 | C29 | C27 | H271 | 160.7° | 85.1° |
N07 | C06 | C05 | C04 | 179.0° | 179.9° |
N07 | C06 | C21 | H211 | 1.1° | 0.2° |
N07 | C06 | C05 | H051 | 1.0° | 0.1° |
C06 | C05 | C04 | C03 | 0.9° | 0.1° |
C06 | C05 | C04 | H051 | 180.0° | 180.0° |
C05 | C06 | C21 | H211 | 179.7° | 179.7° |
C06 | C05 | C04 | H041 | 179.1° | 180.0° |
C05 | C06 | N07 | H071 | 8.9° | 146.9° |
N02 | C03 | C04 | C05 | 176.7° | 179.8° |
C03 | N02 | C01 | H011 | 5.3° | 90.0° |
C03 | N02 | C01 | H012 | 125.2° | 150.0° |
C03 | N02 | C01 | H013 | 114.8° | 30.1° |
N02 | C03 | C04 | H041 | 3.2° | 0.2° |
C04 | C03 | N02 | C01 | 21.1° | 18.0° |
C03 | C04 | C05 | H041 | 180.0° | 179.9° |
C03 | C04 | C05 | H051 | 179.1° | 180.0° |
N02 | C01 | H011 | H012 | 120.0° | 120.0° |
N02 | C01 | H011 | H013 | 120.0° | 120.0° |
N02 | C01 | H012 | H013 | 120.0° | 120.0° |
H101 | C10 | C11 | H111 | 0.2° | 0.3° |
H151 | C15 | H152 | H153 | 120.0° | 120.0° |
H241 | C24 | C26 | H261 | 63.0° | 67.4° |
H241 | C24 | C26 | H263 | 177.0° | 52.5° |
H241 | C24 | C26 | H262 | 57.0° | 172.6° |
H241 | C24 | C25 | H252 | 63.1° | 60.1° |
H241 | C24 | C25 | H253 | 56.9° | 59.9° |
H241 | C24 | C25 | H251 | 176.9° | 180.0° |
H261 | C26 | H263 | H262 | 120.0° | 119.9° |
H283 | C28 | H282 | H281 | 120.0° | 120.0° |
H283 | C28 | C27 | H271 | 58.3° | 171.8° |
H282 | C28 | C27 | H271 | 178.3° | 68.2° |
H281 | C28 | C27 | H271 | 61.7° | 51.7° |
H011 | C01 | H012 | H013 | 120.0° | 120.0° |
H041 | C04 | C05 | H051 | 0.9° | 0.0° |
H192 | C19 | H193 | H191 | 120.0° | 120.0° |
H252 | C25 | H253 | H251 | 120.0° | 120.0° |