VEK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.51Å | 1.55Å | |
C02 | C03 | doub | 1.35Å | 1.45Å | Aromatic |
C02 | O29 | sing | 1.34Å | 1.45Å | Aromatic |
C03 | C04 | sing | 1.41Å | 1.50Å | Aromatic |
C04 | C05 | sing | 1.51Å | 1.55Å | |
C04 | N28 | doub | 1.30Å | 1.42Å | Aromatic |
C05 | N06 | sing | 1.47Å | 1.45Å | |
N06 | C07 | sing | 1.47Å | 1.48Å | |
N06 | C27 | sing | 1.47Å | 1.47Å | |
C07 | C08 | sing | 1.53Å | 1.52Å | |
C08 | N09 | sing | 1.47Å | 1.46Å | |
N09 | C10 | sing | 1.39Å | 1.50Å | |
N09 | C26 | sing | 1.47Å | 1.50Å | |
C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
C10 | C25 | sing | 1.40Å | 1.48Å | Aromatic |
C11 | BR | sing | 1.89Å | 1.94Å | |
C11 | C13 | sing | 1.38Å | 1.46Å | Aromatic |
C13 | N14 | doub | 1.32Å | 1.41Å | Aromatic |
N14 | C15 | sing | 1.33Å | 1.42Å | Aromatic |
C15 | N16 | sing | 1.35Å | 1.37Å | Aromatic |
C15 | C25 | doub | 1.40Å | 1.42Å | Aromatic |
N16 | C17 | doub | 1.31Å | 1.42Å | Aromatic |
C17 | C18 | sing | 1.47Å | 1.40Å | |
C17 | N24 | sing | 1.37Å | 1.38Å | Aromatic |
C18 | C19 | doub | 1.36Å | 1.43Å | Aromatic |
C18 | N22 | sing | 1.38Å | 1.36Å | Aromatic |
C19 | N20 | sing | 1.33Å | 1.36Å | Aromatic |
N20 | C21 | doub | 1.31Å | 1.39Å | Aromatic |
C21 | N22 | sing | 1.35Å | 1.41Å | Aromatic |
N22 | C23 | sing | 1.46Å | 1.47Å | |
N24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
C26 | C27 | sing | 1.53Å | 1.57Å | |
N28 | O29 | sing | 1.21Å | 1.48Å | Aromatic |
C01 | H01 | sing | 1.09Å | 1.10Å | |
C01 | H01A | sing | 1.09Å | 1.10Å | |
C01 | H01B | sing | 1.09Å | 1.10Å | |
C03 | H03 | sing | 1.08Å | 1.08Å | |
C05 | H05 | sing | 1.09Å | 1.10Å | |
C05 | H05A | sing | 1.09Å | 1.10Å | |
C07 | H07 | sing | 1.09Å | 1.10Å | |
C07 | H07A | sing | 1.09Å | 1.10Å | |
C08 | H08 | sing | 1.09Å | 1.10Å | |
C08 | H08A | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C23 | H23A | sing | 1.09Å | 1.10Å | |
C23 | H23B | sing | 1.09Å | 1.10Å | |
N24 | HN24 | sing | 0.97Å | 1.00Å | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
C26 | H26A | sing | 1.09Å | 1.10Å | |
C27 | H27 | sing | 1.09Å | 1.10Å | |
C27 | H27A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 127.4° | 126.8° |
C01 | C02 | O29 | 124.3° | 126.8° |
C02 | C01 | H01 | 109.5° | 109.5° |
C02 | C01 | H01A | 109.5° | 109.5° |
C02 | C01 | H01B | 109.5° | 109.4° |
C03 | C02 | O29 | 108.3° | 106.4° |
C02 | C03 | C04 | 107.1° | 104.0° |
C02 | C03 | H03 | 126.5° | 128.0° |
C02 | O29 | N28 | 108.2° | 111.6° |
C03 | C04 | C05 | 126.8° | 126.8° |
C03 | C04 | N28 | 108.7° | 106.4° |
C04 | C03 | H03 | 126.5° | 128.0° |
C05 | C04 | N28 | 124.4° | 126.8° |
C04 | C05 | N06 | 104.9° | 109.5° |
C04 | C05 | H05 | 110.6° | 109.5° |
C04 | C05 | H05A | 110.6° | 109.5° |
C04 | N28 | O29 | 107.8° | 111.6° |
C05 | N06 | C07 | 114.4° | 111.0° |
C05 | N06 | C27 | 117.5° | 111.0° |
N06 | C05 | H05 | 110.6° | 109.4° |
N06 | C05 | H05A | 110.6° | 109.5° |
C07 | N06 | C27 | 114.4° | 110.9° |
N06 | C07 | C08 | 111.9° | 109.4° |
N06 | C07 | H07 | 108.8° | 109.5° |
N06 | C07 | H07A | 108.8° | 109.5° |
N06 | C27 | C26 | 112.2° | 109.4° |
N06 | C27 | H27 | 108.8° | 109.5° |
N06 | C27 | H27A | 108.8° | 109.5° |
C07 | C08 | N09 | 113.8° | 109.4° |
C08 | C07 | H07 | 108.8° | 109.5° |
C08 | C07 | H07A | 108.9° | 109.5° |
C07 | C08 | H08 | 108.4° | 109.5° |
C07 | C08 | H08A | 108.4° | 109.5° |
C08 | N09 | C10 | 121.0° | 111.0° |
C08 | N09 | C26 | 114.5° | 110.8° |
N09 | C08 | H08 | 108.3° | 109.5° |
N09 | C08 | H08A | 108.4° | 109.5° |
C10 | N09 | C26 | 112.3° | 111.0° |
N09 | C10 | C11 | 120.4° | 121.0° |
N09 | C10 | C25 | 121.7° | 120.9° |
N09 | C26 | C27 | 113.5° | 109.4° |
N09 | C26 | H26 | 108.4° | 109.5° |
N09 | C26 | H26A | 108.5° | 109.5° |
C11 | C10 | C25 | 117.6° | 118.1° |
C10 | C11 | BR | 121.6° | 120.3° |
C10 | C11 | C13 | 122.0° | 119.4° |
C10 | C25 | C15 | 120.2° | 119.4° |
C10 | C25 | N24 | 132.7° | 134.2° |
BR | C11 | C13 | 116.1° | 120.3° |
C11 | C13 | N14 | 119.7° | 121.5° |
C11 | C13 | H13 | 120.1° | 119.3° |
C13 | N14 | C15 | 119.5° | 121.7° |
N14 | C13 | H13 | 120.1° | 119.2° |
N14 | C15 | N16 | 130.5° | 133.0° |
N14 | C15 | C25 | 121.0° | 120.0° |
N16 | C15 | C25 | 108.5° | 107.1° |
C15 | N16 | C17 | 107.7° | 109.9° |
C15 | C25 | N24 | 107.2° | 106.4° |
N16 | C17 | C18 | 124.1° | 125.2° |
N16 | C17 | N24 | 108.2° | 109.6° |
C18 | C17 | N24 | 127.5° | 125.2° |
C17 | C18 | C19 | 123.2° | 126.8° |
C17 | C18 | N22 | 128.1° | 126.8° |
C17 | N24 | C25 | 108.4° | 107.0° |
C17 | N24 | HN24 | 125.8° | 126.5° |
C19 | C18 | N22 | 108.6° | 106.4° |
C18 | C19 | N20 | 107.1° | 107.8° |
C18 | C19 | H19 | 126.5° | 126.0° |
C18 | N22 | C21 | 107.3° | 107.1° |
C18 | N22 | C23 | 127.5° | 126.5° |
C19 | N20 | C21 | 108.7° | 109.6° |
N20 | C19 | H19 | 126.4° | 126.1° |
N20 | C21 | N22 | 108.2° | 109.1° |
N20 | C21 | H21 | 125.9° | 125.4° |
C21 | N22 | C23 | 125.2° | 126.5° |
N22 | C21 | H21 | 125.9° | 125.5° |
N22 | C23 | H23 | 109.5° | 109.5° |
N22 | C23 | H23A | 109.4° | 109.5° |
N22 | C23 | H23B | 109.4° | 109.5° |
C25 | N24 | HN24 | 125.8° | 126.5° |
C27 | C26 | H26 | 108.5° | 109.5° |
C27 | C26 | H26A | 108.4° | 109.5° |
C26 | C27 | H27 | 108.8° | 109.5° |
C26 | C27 | H27A | 108.8° | 109.5° |
H01 | C01 | H01A | 109.5° | 109.6° |
H01 | C01 | H01B | 109.4° | 109.5° |
H01A | C01 | H01B | 109.5° | 109.4° |
H05 | C05 | H05A | 109.5° | 109.4° |
H07 | C07 | H07A | 109.5° | 109.5° |
H08 | C08 | H08A | 109.5° | 109.5° |
H23 | C23 | H23A | 109.5° | 109.5° |
H23 | C23 | H23B | 109.5° | 109.5° |
H23A | C23 | H23B | 109.5° | 109.4° |
H26 | C26 | H26A | 109.5° | 109.5° |
H27 | C27 | H27A | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | O29 | 179.3° | 179.8° |
C01 | C02 | C03 | C04 | 179.2° | 180.0° |
C01 | C02 | O29 | N28 | 178.8° | 179.8° |
C02 | C01 | H01 | H01A | 120.0° | 120.0° |
C02 | C01 | H01 | H01B | 120.0° | 120.0° |
C02 | C01 | H01A | H01B | 120.0° | 119.9° |
C01 | C02 | C03 | H03 | 0.8° | 0.0° |
C02 | C03 | C04 | H03 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 176.8° | 180.0° |
C02 | C03 | C04 | N28 | 0.4° | 0.0° |
C03 | C02 | O29 | N28 | 0.5° | 0.4° |
C03 | C02 | C01 | H01 | 179.2° | 89.9° |
C03 | C02 | C01 | H01A | 60.8° | 150.0° |
C03 | C02 | C01 | H01B | 59.2° | 30.0° |
O29 | C02 | C03 | C04 | 0.1° | 0.2° |
C02 | O29 | N28 | C04 | 0.7° | 0.5° |
O29 | C02 | C01 | H01 | 0.0° | 90.4° |
O29 | C02 | C01 | H01A | 120.0° | 29.8° |
O29 | C02 | C01 | H01B | 120.0° | 149.7° |
O29 | C02 | C03 | H03 | 179.9° | 179.8° |
C03 | C04 | C05 | N28 | 175.9° | 180.0° |
C03 | C04 | C05 | N06 | 93.3° | 95.1° |
C03 | C04 | N28 | O29 | 0.7° | 0.3° |
C03 | C04 | C05 | H05 | 26.0° | 145.0° |
C03 | C04 | C05 | H05A | 147.4° | 25.0° |
C04 | C05 | N06 | H05 | 119.3° | 120.0° |
C04 | C05 | N06 | H05A | 119.3° | 120.1° |
C04 | C05 | N06 | C07 | 120.6° | 170.0° |
C04 | C05 | N06 | C27 | 100.9° | 66.2° |
C05 | C04 | N28 | O29 | 177.2° | 179.7° |
C05 | C04 | C03 | H03 | 3.2° | 0.1° |
C04 | C05 | H05 | H05A | 122.1° | 120.0° |
N28 | C04 | C05 | N06 | 82.6° | 84.9° |
N28 | C04 | C03 | H03 | 179.6° | 180.0° |
N28 | C04 | C05 | H05 | 158.1° | 35.0° |
N28 | C04 | C05 | H05A | 36.7° | 155.0° |
C05 | N06 | C07 | C27 | 139.8° | 123.9° |
C05 | N06 | C07 | C08 | 159.7° | 64.6° |
C05 | N06 | C27 | C26 | 162.4° | 64.6° |
N06 | C05 | H05 | H05A | 122.1° | 120.0° |
C05 | N06 | C07 | H07 | 79.9° | 55.4° |
C05 | N06 | C07 | H07A | 39.4° | 175.5° |
C05 | N06 | C27 | H27 | 77.2° | 175.5° |
C05 | N06 | C27 | H27A | 42.0° | 55.4° |
N06 | C07 | C08 | H07 | 120.3° | 120.0° |
N06 | C07 | C08 | H07A | 120.3° | 119.9° |
N06 | C07 | C08 | N09 | 38.7° | 58.4° |
C07 | N06 | C27 | C26 | 23.9° | 59.3° |
C07 | N06 | C05 | H05 | 120.1° | 70.0° |
C07 | N06 | C05 | H05A | 1.3° | 49.9° |
N06 | C07 | H07 | H07A | 118.9° | 120.0° |
N06 | C07 | C08 | H08 | 159.3° | 61.6° |
N06 | C07 | C08 | H08A | 81.9° | 178.3° |
C07 | N06 | C27 | H27 | 144.3° | 60.6° |
C07 | N06 | C27 | H27A | 96.5° | 179.3° |
C27 | N06 | C07 | C08 | 60.5° | 59.3° |
N06 | C27 | C26 | N09 | 30.5° | 58.4° |
N06 | C27 | C26 | H27 | 120.4° | 119.9° |
N06 | C27 | C26 | H27A | 120.4° | 120.0° |
C27 | N06 | C05 | H05 | 18.4° | 53.8° |
C27 | N06 | C05 | H05A | 139.8° | 173.8° |
C27 | N06 | C07 | H07 | 59.8° | 179.3° |
C27 | N06 | C07 | H07A | 179.1° | 60.6° |
N06 | C27 | C26 | H26 | 90.1° | 61.6° |
N06 | C27 | C26 | H26A | 151.2° | 178.4° |
N06 | C27 | H27 | H27A | 118.8° | 120.0° |
C07 | C08 | N09 | H08 | 120.6° | 120.0° |
C07 | C08 | N09 | H08A | 120.7° | 120.0° |
C07 | C08 | N09 | C10 | 155.3° | 176.8° |
C07 | C08 | N09 | C26 | 15.8° | 59.3° |
C08 | C07 | H07 | H07A | 118.9° | 120.0° |
C07 | C08 | H08 | H08A | 118.0° | 120.0° |
C08 | N09 | C10 | C26 | 140.3° | 123.8° |
C08 | N09 | C10 | C11 | 159.1° | 118.1° |
C08 | N09 | C10 | C25 | 26.8° | 62.2° |
C08 | N09 | C26 | C27 | 51.5° | 59.3° |
N09 | C08 | C07 | H07 | 81.6° | 178.4° |
N09 | C08 | C07 | H07A | 159.1° | 61.5° |
N09 | C08 | H08 | H08A | 118.0° | 120.0° |
C08 | N09 | C26 | H26 | 69.1° | 60.7° |
C08 | N09 | C26 | H26A | 172.1° | 179.3° |
N09 | C10 | C11 | C25 | 174.3° | 179.7° |
N09 | C10 | C11 | BR | 9.9° | 0.0° |
N09 | C10 | C11 | C13 | 175.6° | 180.0° |
N09 | C10 | C25 | C15 | 175.1° | 179.7° |
N09 | C10 | C25 | N24 | 5.1° | 0.8° |
C10 | N09 | C26 | C27 | 165.4° | 176.8° |
C10 | N09 | C08 | H08 | 34.7° | 63.2° |
C10 | N09 | C08 | H08A | 84.0° | 56.8° |
C10 | N09 | C26 | H26 | 73.9° | 63.2° |
C10 | N09 | C26 | H26A | 44.9° | 56.8° |
C26 | N09 | C10 | C11 | 60.6° | 118.1° |
C26 | N09 | C10 | C25 | 113.5° | 61.6° |
N09 | C26 | C27 | H26 | 120.6° | 119.9° |
N09 | C26 | C27 | H26A | 120.6° | 120.0° |
C26 | N09 | C08 | H08 | 104.8° | 60.7° |
C26 | N09 | C08 | H08A | 136.5° | 179.3° |
N09 | C26 | H26 | H26A | 118.2° | 120.1° |
N09 | C26 | C27 | H27 | 89.8° | 61.6° |
N09 | C26 | C27 | H27A | 150.9° | 178.4° |
C10 | C11 | BR | C13 | 174.8° | 179.9° |
C10 | C11 | C13 | N14 | 0.8° | 0.1° |
C11 | C10 | C25 | C15 | 0.8° | 0.6° |
C11 | C10 | C25 | N24 | 179.4° | 179.5° |
C10 | C11 | C13 | H13 | 179.1° | 180.0° |
C25 | C10 | C11 | BR | 175.7° | 179.7° |
C25 | C10 | C11 | C13 | 1.3° | 0.4° |
C10 | C25 | C15 | N14 | 0.0° | 0.5° |
C10 | C25 | C15 | N16 | 180.0° | 179.6° |
C10 | C25 | C15 | N24 | 179.8° | 179.2° |
C10 | C25 | N24 | C17 | 179.8° | 179.5° |
C10 | C25 | N24 | HN24 | 0.2° | 0.9° |
BR | C11 | C13 | N14 | 175.6° | 180.0° |
BR | C11 | C13 | H13 | 4.4° | 0.0° |
C11 | C13 | N14 | H13 | 180.0° | 180.0° |
C11 | C13 | N14 | C15 | 0.1° | 0.0° |
C13 | N14 | C15 | N16 | 179.6° | 179.9° |
C13 | N14 | C15 | C25 | 0.5° | 0.3° |
N14 | C15 | N16 | C25 | 179.9° | 179.8° |
N14 | C15 | N16 | C17 | 180.0° | 180.0° |
N14 | C15 | C25 | N24 | 179.8° | 179.7° |
C15 | N14 | C13 | H13 | 179.9° | 180.0° |
C15 | N16 | C17 | C18 | 176.2° | 180.0° |
C15 | N16 | C17 | N24 | 0.3° | 0.1° |
N16 | C15 | C25 | N24 | 0.2° | 0.4° |
C25 | C15 | N16 | C17 | 0.1° | 0.2° |
C15 | C25 | N24 | C17 | 0.4° | 0.5° |
C15 | C25 | N24 | HN24 | 179.6° | 179.9° |
N16 | C17 | C18 | N24 | 175.1° | 179.9° |
N16 | C17 | C18 | C19 | 12.4° | 6.0° |
N16 | C17 | C18 | N22 | 171.9° | 173.7° |
N16 | C17 | N24 | C25 | 0.5° | 0.3° |
N16 | C17 | N24 | HN24 | 179.5° | 180.0° |
C17 | C18 | C19 | N22 | 176.4° | 179.7° |
C17 | C18 | C19 | N20 | 176.8° | 180.0° |
C17 | C18 | N22 | C21 | 176.5° | 179.9° |
C17 | C18 | N22 | C23 | 3.7° | 0.0° |
C18 | C17 | N24 | C25 | 176.2° | 179.7° |
C17 | C18 | C19 | H19 | 3.2° | 0.1° |
C18 | C17 | N24 | HN24 | 3.8° | 0.1° |
N24 | C17 | C18 | C19 | 162.7° | 174.0° |
N24 | C17 | C18 | N22 | 13.0° | 6.4° |
C17 | N24 | C25 | HN24 | 180.0° | 179.7° |
C18 | C19 | N20 | H19 | 180.0° | 180.0° |
C18 | C19 | N20 | C21 | 0.3° | 0.0° |
C19 | C18 | N22 | C21 | 0.3° | 0.4° |
C19 | C18 | N22 | C23 | 179.9° | 179.7° |
N22 | C18 | C19 | N20 | 0.4° | 0.3° |
C18 | N22 | C21 | N20 | 0.1° | 0.4° |
C18 | N22 | C21 | C23 | 179.8° | 179.9° |
N22 | C18 | C19 | H19 | 179.6° | 179.8° |
C18 | N22 | C21 | H21 | 179.9° | 179.9° |
C18 | N22 | C23 | H23 | 180.0° | 84.5° |
C18 | N22 | C23 | H23A | 60.0° | 155.5° |
C18 | N22 | C23 | H23B | 60.0° | 35.5° |
C19 | N20 | C21 | N22 | 0.1° | 0.2° |
C19 | N20 | C21 | H21 | 179.8° | 180.0° |
N20 | C21 | N22 | H21 | 180.0° | 179.7° |
N20 | C21 | N22 | C23 | 179.9° | 179.7° |
C21 | N20 | C19 | H19 | 179.7° | 180.0° |
C21 | N22 | C23 | H23 | 0.3° | 95.4° |
C21 | N22 | C23 | H23A | 119.7° | 24.7° |
C21 | N22 | C23 | H23B | 120.3° | 144.6° |
C23 | N22 | C21 | H21 | 0.1° | 0.0° |
N22 | C23 | H23 | H23A | 120.0° | 120.1° |
N22 | C23 | H23 | H23B | 120.0° | 120.0° |
N22 | C23 | H23A | H23B | 120.0° | 120.0° |
C27 | C26 | H26 | H26A | 118.2° | 120.1° |
C26 | C27 | H27 | H27A | 118.8° | 120.1° |
H01 | C01 | H01A | H01B | 120.0° | 120.0° |
H07 | C07 | C08 | H08 | 39.0° | 58.4° |
H07 | C07 | C08 | H08A | 157.7° | 61.6° |
H07A | C07 | C08 | H08 | 80.3° | 178.4° |
H07A | C07 | C08 | H08A | 38.4° | 58.4° |
H23 | C23 | H23A | H23B | 120.0° | 120.0° |
H26 | C26 | C27 | H27 | 149.6° | 178.5° |
H26 | C26 | C27 | H27A | 30.4° | 58.4° |
H26A | C26 | C27 | H27 | 30.8° | 58.4° |
H26A | C26 | C27 | H27A | 88.4° | 61.6° |