A1JVP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N02 | sing | 1.47Å | 1.50Å | |
| C04 | C03 | sing | 1.53Å | 1.58Å | |
| N05 | C04 | sing | 1.47Å | 1.49Å | |
| N07 | C06 | doub | 1.33Å | 1.39Å | Aromatic |
| C08 | N07 | sing | 1.32Å | 1.36Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.51Å | |
| C17 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| N18 | C17 | doub | 1.32Å | 1.36Å | Aromatic |
| C06 | N05 | sing | 1.38Å | 1.44Å | |
| C19 | N05 | sing | 1.47Å | 1.49Å | |
| C20 | C19 | sing | 1.53Å | 1.57Å | |
| N02 | C01 | sing | 1.38Å | 1.51Å | |
| N21 | C01 | doub | 1.33Å | 1.35Å | Aromatic |
| C22 | N21 | sing | 1.32Å | 1.39Å | Aromatic |
| N23 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
| C24 | N23 | sing | 1.33Å | 1.36Å | Aromatic |
| C25 | C24 | doub | 1.41Å | 1.43Å | Aromatic |
| C26 | C25 | sing | 1.46Å | 1.41Å | Aromatic |
| C27 | C26 | doub | 1.34Å | 1.38Å | Aromatic |
| N28 | C27 | sing | 1.37Å | 1.40Å | Aromatic |
| C01 | C25 | sing | 1.40Å | 1.44Å | Aromatic |
| N02 | C20 | sing | 1.47Å | 1.49Å | |
| C06 | N18 | sing | 1.32Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | N28 | sing | 1.37Å | 1.43Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C03 | C04 | 111.3° | 109.4° |
| C03 | N02 | C01 | 115.3° | 111.0° |
| C03 | N02 | C20 | 110.3° | 110.9° |
| N02 | C03 | H031 | 109.0° | 109.5° |
| N02 | C03 | H032 | 109.0° | 109.5° |
| C03 | C04 | N05 | 112.2° | 109.3° |
| C04 | C03 | H031 | 109.0° | 109.4° |
| C04 | C03 | H032 | 109.0° | 109.5° |
| C03 | C04 | H041 | 108.8° | 109.5° |
| C03 | C04 | H042 | 108.8° | 109.5° |
| C04 | N05 | C06 | 120.6° | 111.0° |
| C04 | N05 | C19 | 109.4° | 110.9° |
| N05 | C04 | H041 | 108.8° | 109.4° |
| N05 | C04 | H042 | 108.8° | 109.5° |
| C06 | N07 | C08 | 117.7° | 120.8° |
| N07 | C06 | N05 | 118.7° | 119.2° |
| N07 | C06 | N18 | 121.5° | 121.5° |
| N07 | C08 | C09 | 125.1° | 119.2° |
| N07 | C08 | H081 | 117.5° | 120.4° |
| C08 | C09 | C10 | 124.6° | 120.7° |
| C08 | C09 | C17 | 112.8° | 118.5° |
| C09 | C08 | H081 | 117.5° | 120.4° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C11 | C10 | C09 | 114.1° | 109.4° |
| C10 | C11 | C16 | 122.2° | 120.0° |
| C11 | C10 | H101 | 108.3° | 109.5° |
| C11 | C10 | H102 | 108.3° | 109.5° |
| C11 | C12 | C13 | 122.0° | 120.0° |
| C12 | C11 | C16 | 116.8° | 120.1° |
| C11 | C12 | H121 | 119.0° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C12 | C13 | H131 | 120.1° | 120.0° |
| C13 | C12 | H121 | 119.0° | 120.0° |
| C13 | C14 | C15 | 119.1° | 120.0° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | H141 | 120.4° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.0° |
| C14 | C15 | H151 | 119.8° | 120.0° |
| C15 | C14 | H141 | 120.5° | 120.0° |
| C15 | C16 | C11 | 121.8° | 119.9° |
| C16 | C15 | H151 | 119.8° | 120.0° |
| C15 | C16 | H161 | 119.1° | 120.0° |
| C10 | C09 | C17 | 122.6° | 120.7° |
| C09 | C10 | H101 | 108.3° | 109.4° |
| C09 | C10 | H102 | 108.3° | 109.5° |
| C09 | C17 | N18 | 125.4° | 119.2° |
| C09 | C17 | H171 | 117.3° | 120.4° |
| C17 | N18 | C06 | 117.5° | 120.8° |
| N18 | C17 | H171 | 117.3° | 120.4° |
| C06 | N05 | C19 | 122.4° | 111.0° |
| N05 | C06 | N18 | 119.7° | 119.2° |
| N05 | C19 | C20 | 112.8° | 109.4° |
| N05 | C19 | H191 | 108.6° | 109.6° |
| N05 | C19 | H192 | 108.6° | 109.5° |
| C19 | C20 | N02 | 111.6° | 109.4° |
| C19 | C20 | H201 | 108.9° | 109.4° |
| C19 | C20 | H202 | 108.9° | 109.5° |
| C20 | C19 | H191 | 108.6° | 109.4° |
| C20 | C19 | H192 | 108.6° | 109.4° |
| N02 | C01 | N21 | 121.6° | 120.8° |
| N02 | C01 | C25 | 120.1° | 120.9° |
| C01 | N02 | C20 | 117.1° | 111.0° |
| C01 | N21 | C22 | 119.5° | 121.0° |
| N21 | C01 | C25 | 118.2° | 118.3° |
| N21 | C22 | N23 | 128.3° | 122.7° |
| N21 | C22 | H221 | 115.9° | 118.7° |
| C22 | N23 | C24 | 110.8° | 120.7° |
| N23 | C22 | H221 | 115.8° | 118.6° |
| N23 | C24 | C25 | 127.6° | 118.5° |
| N23 | C24 | N28 | 123.8° | 134.3° |
| C24 | C25 | C26 | 106.1° | 106.2° |
| C24 | C25 | C01 | 115.5° | 118.7° |
| C25 | C24 | N28 | 108.6° | 107.2° |
| C25 | C26 | C27 | 109.2° | 106.8° |
| C26 | C25 | C01 | 138.4° | 135.1° |
| C25 | C26 | H261 | 125.4° | 126.6° |
| C26 | C27 | N28 | 110.3° | 109.8° |
| C27 | C26 | H261 | 125.4° | 126.6° |
| C26 | C27 | H271 | 124.8° | 125.1° |
| C27 | N28 | C24 | 105.8° | 110.0° |
| N28 | C27 | H271 | 124.9° | 125.1° |
| C27 | N28 | H281 | 127.1° | 125.0° |
| N02 | C20 | H201 | 108.9° | 109.5° |
| N02 | C20 | H202 | 108.9° | 109.5° |
| C11 | C16 | H161 | 119.1° | 120.1° |
| C24 | N28 | H281 | 127.1° | 125.0° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C03 | C04 | H031 | 120.3° | 120.0° |
| N02 | C03 | C04 | H032 | 120.3° | 120.0° |
| N02 | C03 | C04 | N05 | 28.1° | 58.4° |
| C03 | N02 | C20 | C19 | 63.3° | 59.3° |
| C03 | N02 | C01 | C20 | 132.4° | 123.9° |
| C03 | N02 | C01 | N21 | 35.9° | 0.4° |
| C03 | N02 | C01 | C25 | 142.9° | 180.0° |
| C03 | N02 | C20 | H201 | 57.1° | 60.6° |
| C03 | N02 | C20 | H202 | 176.4° | 179.3° |
| N02 | C03 | H031 | H032 | 119.2° | 120.1° |
| N02 | C03 | C04 | H041 | 92.3° | 178.3° |
| N02 | C03 | C04 | H042 | 148.5° | 61.6° |
| C03 | C04 | N05 | H041 | 120.4° | 119.9° |
| C03 | C04 | N05 | H042 | 120.4° | 120.0° |
| C03 | C04 | N05 | C06 | 145.0° | 64.6° |
| C03 | C04 | N05 | C19 | 64.6° | 59.4° |
| C04 | C03 | N02 | C01 | 169.7° | 176.7° |
| C04 | C03 | N02 | C20 | 34.3° | 59.3° |
| C04 | C03 | H031 | H032 | 119.2° | 120.0° |
| C03 | C04 | H041 | H042 | 118.7° | 120.1° |
| C04 | N05 | C06 | N07 | 17.1° | 123.8° |
| C04 | N05 | C06 | C19 | 146.4° | 123.9° |
| C04 | N05 | C19 | C20 | 35.3° | 59.4° |
| C04 | N05 | C06 | N18 | 166.5° | 56.2° |
| N05 | C04 | C03 | H031 | 148.4° | 178.4° |
| N05 | C04 | C03 | H032 | 92.2° | 61.6° |
| N05 | C04 | H041 | H042 | 118.7° | 120.1° |
| C04 | N05 | C19 | H191 | 85.2° | 60.5° |
| C04 | N05 | C19 | H192 | 155.8° | 179.3° |
| C06 | N07 | C08 | C09 | 0.2° | 0.6° |
| N07 | C06 | N18 | C17 | 1.4° | 0.0° |
| N07 | C06 | N05 | N18 | 176.4° | 180.0° |
| N07 | C06 | N05 | C19 | 163.5° | 0.0° |
| C06 | N07 | C08 | H081 | 179.8° | 180.0° |
| N07 | C08 | C09 | H081 | 180.0° | 179.5° |
| N07 | C08 | C09 | C10 | 178.7° | 179.5° |
| N07 | C08 | C09 | C17 | 1.7° | 0.5° |
| C08 | N07 | C06 | N05 | 177.8° | 179.7° |
| C08 | N07 | C06 | N18 | 1.5° | 0.3° |
| C08 | C09 | C10 | C11 | 63.3° | 90.0° |
| C08 | C09 | C10 | C17 | 176.7° | 179.9° |
| C08 | C09 | C17 | N18 | 1.8° | 0.3° |
| C08 | C09 | C10 | H101 | 57.4° | 30.0° |
| C08 | C09 | C10 | H102 | 176.0° | 149.9° |
| C08 | C09 | C17 | H171 | 178.2° | 180.0° |
| C10 | C11 | C12 | C16 | 177.1° | 179.4° |
| C10 | C11 | C12 | C13 | 179.3° | 180.0° |
| C10 | C11 | C16 | C15 | 178.8° | 180.0° |
| C11 | C10 | C09 | H101 | 120.7° | 120.0° |
| C11 | C10 | C09 | H102 | 120.7° | 120.1° |
| C11 | C10 | C09 | C17 | 113.4° | 90.0° |
| C11 | C10 | H101 | H102 | 117.9° | 120.0° |
| C10 | C11 | C12 | H121 | 0.8° | 0.0° |
| C10 | C11 | C16 | H161 | 1.2° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.2° | 0.3° |
| C12 | C11 | C16 | C15 | 1.7° | 0.6° |
| C12 | C11 | C10 | C09 | 126.1° | 90.6° |
| C12 | C11 | C10 | H101 | 5.4° | 149.5° |
| C12 | C11 | C10 | H102 | 113.2° | 29.5° |
| C11 | C12 | C13 | H131 | 178.8° | 180.0° |
| C12 | C11 | C16 | H161 | 178.3° | 179.4° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C13 | C12 | C11 | C16 | 2.1° | 0.6° |
| C12 | C13 | C14 | H141 | 179.7° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C13 | C14 | C15 | H151 | 179.3° | 179.9° |
| C14 | C13 | C12 | H121 | 178.8° | 179.7° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.3° | 0.3° |
| C15 | C14 | C13 | H131 | 179.7° | 179.7° |
| C14 | C15 | C16 | H161 | 179.7° | 179.7° |
| C15 | C16 | C11 | H161 | 180.0° | 179.9° |
| C16 | C15 | C14 | H141 | 179.2° | 180.0° |
| C10 | C09 | C17 | N18 | 178.9° | 179.8° |
| C09 | C10 | C11 | C16 | 50.8° | 90.0° |
| C09 | C10 | H101 | H102 | 117.9° | 120.0° |
| C10 | C09 | C17 | H171 | 1.1° | 0.1° |
| C10 | C09 | C08 | H081 | 1.3° | 0.1° |
| C09 | C17 | N18 | H171 | 180.0° | 179.7° |
| C09 | C17 | N18 | C06 | 0.4° | 0.0° |
| C17 | C09 | C10 | H101 | 125.9° | 150.0° |
| C17 | C09 | C10 | H102 | 7.3° | 30.0° |
| C17 | C09 | C08 | H081 | 178.3° | 180.0° |
| C17 | N18 | C06 | N05 | 177.7° | 180.0° |
| C06 | N05 | C19 | C20 | 175.0° | 64.6° |
| C06 | N05 | C04 | H041 | 94.5° | 55.4° |
| C06 | N05 | C04 | H042 | 24.6° | 175.5° |
| C06 | N05 | C19 | H191 | 64.5° | 175.5° |
| C06 | N05 | C19 | H192 | 54.5° | 55.4° |
| N05 | C19 | C20 | H191 | 120.5° | 120.0° |
| N05 | C19 | C20 | H192 | 120.5° | 120.0° |
| N05 | C19 | C20 | N02 | 26.7° | 58.4° |
| C19 | N05 | C06 | N18 | 20.1° | 180.0° |
| N05 | C19 | C20 | H201 | 93.7° | 61.5° |
| N05 | C19 | C20 | H202 | 147.0° | 178.4° |
| C19 | N05 | C04 | H041 | 55.8° | 179.3° |
| C19 | N05 | C04 | H042 | 175.0° | 60.6° |
| N05 | C19 | H191 | H192 | 118.4° | 120.2° |
| C19 | C20 | N02 | C01 | 162.2° | 176.8° |
| C19 | C20 | N02 | H201 | 120.3° | 119.9° |
| C19 | C20 | N02 | H202 | 120.3° | 120.0° |
| C19 | C20 | H201 | H202 | 119.0° | 120.1° |
| C20 | C19 | H191 | H192 | 118.5° | 120.0° |
| N02 | C01 | N21 | C25 | 178.9° | 179.7° |
| N02 | C01 | N21 | C22 | 178.7° | 180.0° |
| N02 | C01 | C25 | C24 | 179.4° | 180.0° |
| N02 | C01 | C25 | C26 | 1.2° | 0.1° |
| C01 | N02 | C20 | H201 | 77.5° | 63.3° |
| C01 | N02 | C20 | H202 | 41.8° | 56.8° |
| C01 | N02 | C03 | H031 | 49.4° | 56.8° |
| C01 | N02 | C03 | H032 | 70.0° | 63.2° |
| C01 | N21 | C22 | N23 | 0.8° | 0.2° |
| N21 | C01 | C25 | C24 | 0.5° | 0.4° |
| N21 | C01 | C25 | C26 | 179.9° | 179.6° |
| N21 | C01 | N02 | C20 | 168.3° | 124.2° |
| C01 | N21 | C22 | H221 | 179.3° | 179.9° |
| N21 | C22 | N23 | H221 | 180.0° | 179.7° |
| N21 | C22 | N23 | C24 | 0.5° | 0.0° |
| C22 | N21 | C01 | C25 | 0.1° | 0.4° |
| C22 | N23 | C24 | C25 | 0.2° | 0.0° |
| C22 | N23 | C24 | N28 | 179.8° | 180.0° |
| N23 | C24 | C25 | N28 | 179.6° | 179.9° |
| N23 | C24 | C25 | C26 | 179.7° | 179.8° |
| N23 | C24 | N28 | C27 | 179.7° | 180.0° |
| N23 | C24 | C25 | C01 | 0.7° | 0.2° |
| C24 | N23 | C22 | H221 | 179.5° | 179.7° |
| N23 | C24 | N28 | H281 | 0.4° | 0.1° |
| C24 | C25 | C26 | C01 | 179.4° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.4° |
| C25 | C24 | N28 | C27 | 0.0° | 0.0° |
| C24 | C25 | C26 | H261 | 179.9° | 180.0° |
| C25 | C24 | N28 | H281 | 180.0° | 180.0° |
| C25 | C26 | C27 | H261 | 180.0° | 179.5° |
| C25 | C26 | C27 | N28 | 0.1° | 0.4° |
| C26 | C25 | C24 | N28 | 0.1° | 0.3° |
| C25 | C26 | C27 | H271 | 179.9° | 180.0° |
| C26 | C27 | N28 | H271 | 180.0° | 179.6° |
| C27 | C26 | C25 | C01 | 179.5° | 179.6° |
| C26 | C27 | N28 | C24 | 0.1° | 0.2° |
| C26 | C27 | N28 | H281 | 179.9° | 179.7° |
| C27 | N28 | C24 | H281 | 180.0° | 179.9° |
| N28 | C27 | C26 | H261 | 179.9° | 179.9° |
| C25 | C01 | N02 | C20 | 10.6° | 56.1° |
| C01 | C25 | C24 | N28 | 179.6° | 179.8° |
| C01 | C25 | C26 | H261 | 0.5° | 0.1° |
| N02 | C20 | H201 | H202 | 119.0° | 120.1° |
| C20 | N02 | C03 | H031 | 86.0° | 179.3° |
| C20 | N02 | C03 | H032 | 154.6° | 60.7° |
| N02 | C20 | C19 | H191 | 147.2° | 61.6° |
| N02 | C20 | C19 | H192 | 93.8° | 178.4° |
| C06 | N18 | C17 | H171 | 179.6° | 179.7° |
| C16 | C11 | C10 | H101 | 171.5° | 29.9° |
| C16 | C11 | C10 | H102 | 69.9° | 149.9° |
| C11 | C16 | C15 | H151 | 179.7° | 179.7° |
| C16 | C11 | C12 | H121 | 177.9° | 179.4° |
| C24 | N28 | C27 | H271 | 179.9° | 179.8° |
| H131 | C13 | C12 | H121 | 1.2° | 0.1° |
| H131 | C13 | C14 | H141 | 0.3° | 0.2° |
| H151 | C15 | C14 | H141 | 0.7° | 0.0° |
| H151 | C15 | C16 | H161 | 0.3° | 0.2° |
| H201 | C20 | C19 | H191 | 26.8° | 178.5° |
| H201 | C20 | C19 | H192 | 145.9° | 58.5° |
| H202 | C20 | C19 | H191 | 92.5° | 58.4° |
| H202 | C20 | C19 | H192 | 26.5° | 61.6° |
| H261 | C26 | C27 | H271 | 0.1° | 0.5° |
| H031 | C03 | C04 | H041 | 28.0° | 61.7° |
| H031 | C03 | C04 | H042 | 91.2° | 58.4° |
| H032 | C03 | C04 | H041 | 147.4° | 58.3° |
| H032 | C03 | C04 | H042 | 28.2° | 178.4° |
| H271 | C27 | N28 | H281 | 0.1° | 0.1° |






