IV8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | sing | 1.33Å | 1.39Å | Aromatic |
C02 | N03 | doub | 1.31Å | 1.38Å | Aromatic |
C02 | C04 | sing | 1.51Å | 1.51Å | |
C04 | C05 | sing | 1.53Å | 1.52Å | |
C05 | C06 | sing | 1.51Å | 1.51Å | |
C06 | N07 | doub | 1.31Å | 1.35Å | Aromatic |
N07 | C08 | sing | 1.34Å | 1.37Å | Aromatic |
C08 | N09 | doub | 1.31Å | 1.36Å | Aromatic |
C06 | N10 | sing | 1.34Å | 1.37Å | Aromatic |
N09 | N10 | sing | 1.40Å | 1.37Å | Aromatic |
C08 | N11 | sing | 1.40Å | 1.42Å | |
N11 | C12 | sing | 1.48Å | 1.42Å | |
C12 | C13 | sing | 1.55Å | 1.50Å | |
C13 | C14 | sing | 1.55Å | 1.49Å | |
N11 | C15 | sing | 1.48Å | 1.44Å | |
C14 | C15 | sing | 1.54Å | 1.50Å | |
N10 | C16 | sing | 1.47Å | 1.45Å | |
N01 | C17 | doub | 1.33Å | 1.38Å | Aromatic |
N03 | N18 | sing | 1.40Å | 1.40Å | Aromatic |
C17 | N18 | sing | 1.36Å | 1.40Å | Aromatic |
C17 | C20 | sing | 1.41Å | 1.50Å | Aromatic |
C19 | C20 | doub | 1.35Å | 1.41Å | Aromatic |
C19 | C21 | sing | 1.46Å | 1.49Å | Aromatic |
N18 | C22 | sing | 1.38Å | 1.46Å | Aromatic |
C21 | C22 | doub | 1.41Å | 1.42Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.39Å | 1.43Å | Aromatic |
C21 | C26 | sing | 1.40Å | 1.42Å | Aromatic |
C25 | C26 | doub | 1.37Å | 1.41Å | Aromatic |
C04 | H27 | sing | 1.09Å | 1.10Å | |
C04 | H28 | sing | 1.09Å | 1.10Å | |
C05 | H30 | sing | 1.09Å | 1.10Å | |
C05 | H29 | sing | 1.09Å | 1.10Å | |
C13 | H33 | sing | 1.09Å | 1.10Å | |
C13 | H34 | sing | 1.09Å | 1.10Å | |
C15 | H38 | sing | 1.09Å | 1.10Å | |
C15 | H37 | sing | 1.09Å | 1.10Å | |
C16 | H39 | sing | 1.09Å | 1.10Å | |
C16 | H40 | sing | 1.09Å | 1.10Å | |
C16 | H41 | sing | 1.09Å | 1.10Å | |
C19 | H42 | sing | 1.08Å | 1.08Å | |
C20 | H43 | sing | 1.08Å | 1.08Å | |
C23 | H44 | sing | 1.08Å | 1.08Å | |
C24 | H45 | sing | 1.08Å | 1.08Å | |
C25 | H46 | sing | 1.08Å | 1.08Å | |
C26 | H47 | sing | 1.08Å | 1.08Å | |
C12 | H31 | sing | 1.09Å | 1.10Å | |
C12 | H32 | sing | 1.09Å | 1.10Å | |
C14 | H35 | sing | 1.09Å | 1.10Å | |
C14 | H36 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | N03 | 108.6° | 109.5° |
N01 | C02 | C04 | 125.2° | 125.3° |
C02 | N01 | C17 | 109.1° | 109.8° |
N03 | C02 | C04 | 126.1° | 125.2° |
C02 | N03 | N18 | 106.7° | 107.0° |
C02 | C04 | C05 | 109.8° | 109.5° |
C02 | C04 | H27 | 109.4° | 109.5° |
C02 | C04 | H28 | 109.4° | 109.5° |
C04 | C05 | C06 | 106.8° | 109.5° |
C05 | C04 | H27 | 109.4° | 109.4° |
C05 | C04 | H28 | 109.4° | 109.5° |
C04 | C05 | H30 | 110.1° | 109.4° |
C04 | C05 | H29 | 110.2° | 109.5° |
C05 | C06 | N07 | 123.5° | 125.9° |
C05 | C06 | N10 | 127.1° | 125.9° |
C06 | C05 | H30 | 110.2° | 109.5° |
C06 | C05 | H29 | 110.1° | 109.5° |
C06 | N07 | C08 | 106.4° | 109.7° |
N07 | C06 | N10 | 109.5° | 108.2° |
N07 | C08 | N09 | 110.0° | 108.8° |
N07 | C08 | N11 | 124.3° | 125.6° |
C08 | N09 | N10 | 106.7° | 106.7° |
N09 | C08 | N11 | 125.7° | 125.6° |
C06 | N10 | N09 | 107.5° | 106.5° |
C06 | N10 | C16 | 125.8° | 126.7° |
N09 | N10 | C16 | 126.7° | 126.8° |
C08 | N11 | C12 | 127.8° | 111.0° |
C08 | N11 | C15 | 118.0° | 111.0° |
N11 | C12 | C13 | 106.0° | 103.3° |
C12 | N11 | C15 | 111.2° | 105.8° |
N11 | C12 | H31 | 110.4° | 110.6° |
N11 | C12 | H32 | 110.4° | 110.7° |
C12 | C13 | C14 | 106.1° | 102.9° |
C12 | C13 | H33 | 110.3° | 110.7° |
C12 | C13 | H34 | 110.3° | 110.9° |
C13 | C12 | H31 | 110.3° | 110.7° |
C13 | C12 | H32 | 110.3° | 110.7° |
C13 | C14 | C15 | 106.0° | 105.2° |
C14 | C13 | H33 | 110.3° | 110.7° |
C14 | C13 | H34 | 110.3° | 110.7° |
C13 | C14 | H35 | 110.3° | 110.3° |
C13 | C14 | H36 | 110.3° | 110.3° |
N11 | C15 | C14 | 106.9° | 107.1° |
N11 | C15 | H38 | 110.1° | 109.9° |
N11 | C15 | H37 | 110.1° | 109.9° |
C14 | C15 | H38 | 110.1° | 109.9° |
C14 | C15 | H37 | 110.1° | 110.1° |
C15 | C14 | H35 | 110.3° | 110.3° |
C15 | C14 | H36 | 110.3° | 110.3° |
N10 | C16 | H39 | 109.5° | 109.5° |
N10 | C16 | H40 | 109.5° | 109.5° |
N10 | C16 | H41 | 109.5° | 109.5° |
N01 | C17 | N18 | 106.3° | 107.3° |
N01 | C17 | C20 | 132.0° | 131.7° |
N03 | N18 | C17 | 109.3° | 106.4° |
N03 | N18 | C22 | 130.9° | 132.6° |
N18 | C17 | C20 | 121.7° | 121.0° |
C17 | N18 | C22 | 119.9° | 121.0° |
C17 | C20 | C19 | 118.2° | 120.4° |
C17 | C20 | H43 | 120.9° | 119.8° |
C20 | C19 | C21 | 119.8° | 118.9° |
C20 | C19 | H42 | 120.1° | 120.6° |
C19 | C20 | H43 | 120.9° | 119.8° |
C19 | C21 | C22 | 121.0° | 119.0° |
C19 | C21 | C26 | 120.7° | 121.1° |
C21 | C19 | H42 | 120.0° | 120.6° |
N18 | C22 | C21 | 119.5° | 119.7° |
N18 | C22 | C23 | 118.8° | 120.9° |
C21 | C22 | C23 | 121.7° | 119.4° |
C22 | C21 | C26 | 118.3° | 119.9° |
C22 | C23 | C24 | 119.2° | 119.8° |
C22 | C23 | H44 | 120.4° | 120.2° |
C23 | C24 | C25 | 120.0° | 120.7° |
C24 | C23 | H44 | 120.4° | 120.1° |
C23 | C24 | H45 | 120.0° | 119.7° |
C24 | C25 | C26 | 120.4° | 120.6° |
C25 | C24 | H45 | 120.0° | 119.7° |
C24 | C25 | H46 | 119.8° | 119.7° |
C21 | C26 | C25 | 120.4° | 119.8° |
C21 | C26 | H47 | 119.8° | 120.1° |
C26 | C25 | H46 | 119.8° | 119.8° |
C25 | C26 | H47 | 119.8° | 120.1° |
H27 | C04 | H28 | 109.4° | 109.4° |
H30 | C05 | H29 | 109.5° | 109.4° |
H33 | C13 | H34 | 109.4° | 110.7° |
H38 | C15 | H37 | 109.5° | 109.8° |
H39 | C16 | H40 | 109.5° | 109.5° |
H39 | C16 | H41 | 109.4° | 109.4° |
H40 | C16 | H41 | 109.5° | 109.5° |
H31 | C12 | H32 | 109.5° | 110.7° |
H35 | C14 | H36 | 109.4° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | N03 | C04 | 179.3° | 179.8° |
N01 | C02 | C04 | C05 | 82.7° | 89.7° |
N01 | C02 | N03 | N18 | 0.4° | 0.2° |
C02 | N01 | C17 | N18 | 0.5° | 0.3° |
C02 | N01 | C17 | C20 | 179.1° | 179.8° |
N01 | C02 | C04 | H27 | 157.2° | 30.2° |
N01 | C02 | C04 | H28 | 37.3° | 150.2° |
N03 | C02 | C04 | C05 | 98.1° | 90.1° |
N03 | C02 | N01 | C17 | 0.1° | 0.0° |
C02 | N03 | N18 | C17 | 0.7° | 0.4° |
C02 | N03 | N18 | C22 | 179.8° | 180.0° |
N03 | C02 | C04 | H27 | 22.0° | 150.0° |
N03 | C02 | C04 | H28 | 141.8° | 30.0° |
C02 | C04 | C05 | H27 | 120.1° | 120.0° |
C02 | C04 | C05 | H28 | 120.1° | 120.1° |
C02 | C04 | C05 | C06 | 175.7° | 180.0° |
C04 | C02 | N01 | C17 | 179.2° | 179.8° |
C04 | C02 | N03 | N18 | 179.7° | 180.0° |
C02 | C04 | H27 | H28 | 119.9° | 120.1° |
C02 | C04 | C05 | H30 | 56.1° | 60.0° |
C02 | C04 | C05 | H29 | 64.7° | 59.9° |
C04 | C05 | C06 | H30 | 119.6° | 120.0° |
C04 | C05 | C06 | H29 | 119.6° | 120.1° |
C04 | C05 | C06 | N07 | 31.7° | 90.0° |
C04 | C05 | C06 | N10 | 148.3° | 90.3° |
C05 | C04 | H27 | H28 | 119.9° | 120.0° |
C04 | C05 | H30 | H29 | 121.3° | 120.0° |
C05 | C06 | N07 | N10 | 180.0° | 179.8° |
C05 | C06 | N07 | C08 | 179.1° | 180.0° |
C05 | C06 | N10 | N09 | 178.9° | 179.9° |
C05 | C06 | N10 | C16 | 1.2° | 0.0° |
C06 | C05 | C04 | H27 | 64.2° | 60.0° |
C06 | C05 | C04 | H28 | 55.7° | 59.9° |
C06 | C05 | H30 | H29 | 121.2° | 120.0° |
C06 | N07 | C08 | N09 | 0.4° | 0.0° |
N07 | C06 | N10 | N09 | 1.1° | 0.4° |
C06 | N07 | C08 | N11 | 179.4° | 180.0° |
N07 | C06 | N10 | C16 | 178.7° | 179.7° |
N07 | C06 | C05 | H30 | 151.3° | 30.0° |
N07 | C06 | C05 | H29 | 87.8° | 150.0° |
N07 | C08 | N09 | N11 | 179.8° | 180.0° |
C08 | N07 | C06 | N10 | 1.0° | 0.2° |
N07 | C08 | N09 | N10 | 0.3° | 0.2° |
N07 | C08 | N11 | C12 | 29.8° | 180.0° |
N07 | C08 | N11 | C15 | 171.7° | 62.6° |
C08 | N09 | N10 | C06 | 0.8° | 0.4° |
N09 | C08 | N11 | C12 | 150.4° | 0.0° |
N09 | C08 | N11 | C15 | 8.1° | 117.3° |
C08 | N09 | N10 | C16 | 179.1° | 179.7° |
C06 | N10 | N09 | C16 | 179.9° | 179.9° |
N10 | C06 | C05 | H30 | 28.7° | 149.8° |
N10 | C06 | C05 | H29 | 92.1° | 29.8° |
C06 | N10 | C16 | H39 | 179.9° | 90.0° |
C06 | N10 | C16 | H40 | 60.1° | 150.0° |
C06 | N10 | C16 | H41 | 59.9° | 29.9° |
N10 | N09 | C08 | N11 | 179.9° | 179.7° |
N09 | N10 | C16 | H39 | 0.0° | 89.9° |
N09 | N10 | C16 | H40 | 120.0° | 30.2° |
N09 | N10 | C16 | H41 | 120.0° | 150.2° |
C08 | N11 | C12 | C15 | 159.7° | 120.5° |
C08 | N11 | C12 | C13 | 174.2° | 159.7° |
C08 | N11 | C15 | C14 | 165.3° | 145.8° |
C08 | N11 | C15 | H38 | 75.2° | 94.8° |
C08 | N11 | C15 | H37 | 45.7° | 26.3° |
C08 | N11 | C12 | H31 | 54.7° | 81.9° |
C08 | N11 | C12 | H32 | 66.4° | 41.2° |
N11 | C12 | C13 | H31 | 119.5° | 118.4° |
N11 | C12 | C13 | H32 | 119.5° | 118.5° |
N11 | C12 | C13 | C14 | 19.8° | 37.4° |
C12 | N11 | C15 | C14 | 3.4° | 25.3° |
N11 | C12 | C13 | H33 | 139.3° | 155.8° |
N11 | C12 | C13 | H34 | 99.7° | 81.0° |
C12 | N11 | C15 | H38 | 122.9° | 144.7° |
C12 | N11 | C15 | H37 | 116.2° | 94.3° |
N11 | C12 | H31 | H32 | 121.7° | 123.1° |
C12 | C13 | C14 | H33 | 119.5° | 118.4° |
C12 | C13 | C14 | H34 | 119.5° | 118.5° |
C13 | C12 | N11 | C15 | 14.5° | 39.2° |
C12 | C13 | C14 | C15 | 17.8° | 21.9° |
C12 | C13 | H33 | H34 | 121.5° | 123.4° |
C13 | C12 | H31 | H32 | 121.6° | 123.1° |
C12 | C13 | C14 | H35 | 101.7° | 97.0° |
C12 | C13 | C14 | H36 | 137.2° | 140.9° |
C13 | C14 | C15 | N11 | 9.3° | 1.2° |
C13 | C14 | C15 | H35 | 119.5° | 118.9° |
C13 | C14 | C15 | H36 | 119.5° | 119.0° |
C14 | C13 | H33 | H34 | 121.6° | 123.2° |
C13 | C14 | C15 | H38 | 110.3° | 120.6° |
C13 | C14 | C15 | H37 | 128.9° | 118.2° |
C14 | C13 | C12 | H31 | 99.6° | 155.8° |
C14 | C13 | C12 | H32 | 139.3° | 81.1° |
C13 | C14 | H35 | H36 | 121.6° | 122.1° |
N11 | C15 | C14 | H38 | 119.6° | 119.4° |
N11 | C15 | C14 | H37 | 119.6° | 119.5° |
N11 | C15 | H38 | H37 | 121.2° | 121.1° |
C15 | N11 | C12 | H31 | 104.9° | 157.6° |
C15 | N11 | C12 | H32 | 133.9° | 79.3° |
N11 | C15 | C14 | H35 | 110.2° | 120.2° |
N11 | C15 | C14 | H36 | 128.8° | 117.7° |
C15 | C14 | C13 | H33 | 137.2° | 140.3° |
C15 | C14 | C13 | H34 | 101.7° | 96.5° |
C14 | C15 | H38 | H37 | 121.2° | 121.3° |
C15 | C14 | H35 | H36 | 121.6° | 122.1° |
N10 | C16 | H39 | H40 | 120.0° | 120.1° |
N10 | C16 | H39 | H41 | 120.0° | 120.0° |
N10 | C16 | H40 | H41 | 120.0° | 120.1° |
N01 | C17 | N18 | N03 | 0.8° | 0.4° |
N01 | C17 | N18 | C20 | 179.7° | 179.6° |
N01 | C17 | C20 | C19 | 179.7° | 179.5° |
N01 | C17 | N18 | C22 | 180.0° | 179.9° |
N01 | C17 | C20 | H43 | 0.2° | 0.5° |
N03 | N18 | C17 | C22 | 179.2° | 179.7° |
N03 | N18 | C17 | C20 | 178.9° | 180.0° |
N03 | N18 | C22 | C21 | 179.2° | 180.0° |
N03 | N18 | C22 | C23 | 1.1° | 0.2° |
N18 | C17 | C20 | C19 | 0.7° | 0.0° |
C17 | N18 | C22 | C21 | 0.2° | 0.5° |
C17 | N18 | C22 | C23 | 179.9° | 179.8° |
N18 | C17 | C20 | H43 | 179.3° | 180.0° |
C17 | C20 | C19 | H43 | 180.0° | 180.0° |
C17 | C20 | C19 | C21 | 0.7° | 0.2° |
C20 | C17 | N18 | C22 | 0.3° | 0.4° |
C17 | C20 | C19 | H42 | 179.4° | 180.0° |
C20 | C19 | C21 | H42 | 180.0° | 179.8° |
C20 | C19 | C21 | C22 | 0.2° | 0.1° |
C20 | C19 | C21 | C26 | 179.8° | 179.8° |
C19 | C21 | C22 | N18 | 0.2° | 0.2° |
C19 | C21 | C22 | C26 | 179.6° | 179.9° |
C19 | C21 | C22 | C23 | 180.0° | 180.0° |
C19 | C21 | C26 | C25 | 179.6° | 180.0° |
C21 | C19 | C20 | H43 | 179.4° | 179.8° |
C19 | C21 | C26 | H47 | 0.4° | 0.0° |
N18 | C22 | C21 | C23 | 179.8° | 179.7° |
N18 | C22 | C23 | C24 | 179.7° | 179.8° |
N18 | C22 | C21 | C26 | 179.4° | 179.8° |
N18 | C22 | C23 | H44 | 0.3° | 0.3° |
C21 | C22 | C23 | C24 | 0.5° | 0.1° |
C22 | C21 | C26 | C25 | 0.8° | 0.0° |
C22 | C21 | C19 | H42 | 179.8° | 179.9° |
C21 | C22 | C23 | H44 | 179.5° | 180.0° |
C22 | C21 | C26 | H47 | 179.2° | 179.9° |
C22 | C23 | C24 | H44 | 180.0° | 179.9° |
C22 | C23 | C24 | C25 | 1.0° | 0.1° |
C23 | C22 | C21 | C26 | 0.4° | 0.1° |
C22 | C23 | C24 | H45 | 179.0° | 179.9° |
C23 | C24 | C25 | H45 | 180.0° | 180.0° |
C23 | C24 | C25 | C26 | 0.6° | 0.0° |
C23 | C24 | C25 | H46 | 179.4° | 179.9° |
C24 | C25 | C26 | C21 | 0.3° | 0.0° |
C24 | C25 | C26 | H46 | 180.0° | 179.9° |
C25 | C24 | C23 | H44 | 179.0° | 180.0° |
C24 | C25 | C26 | H47 | 179.7° | 179.9° |
C21 | C26 | C25 | H47 | 180.0° | 179.9° |
C26 | C21 | C19 | H42 | 0.2° | 0.1° |
C21 | C26 | C25 | H46 | 179.7° | 179.9° |
C26 | C25 | C24 | H45 | 179.4° | 179.9° |
H27 | C04 | C05 | H30 | 176.2° | 180.0° |
H27 | C04 | C05 | H29 | 55.4° | 60.1° |
H28 | C04 | C05 | H30 | 63.9° | 60.1° |
H28 | C04 | C05 | H29 | 175.2° | 180.0° |
H33 | C13 | C12 | H31 | 19.8° | 85.8° |
H33 | C13 | C12 | H32 | 101.3° | 37.3° |
H33 | C13 | C14 | H35 | 17.8° | 21.4° |
H33 | C13 | C14 | H36 | 103.3° | 100.7° |
H34 | C13 | C12 | H31 | 140.8° | 37.4° |
H34 | C13 | C12 | H32 | 19.8° | 160.5° |
H34 | C13 | C14 | H35 | 138.8° | 144.5° |
H34 | C13 | C14 | H36 | 17.7° | 22.4° |
H38 | C15 | C14 | H35 | 130.2° | 120.5° |
H38 | C15 | C14 | H36 | 9.2° | 1.7° |
H37 | C15 | C14 | H35 | 9.4° | 0.7° |
H37 | C15 | C14 | H36 | 111.6° | 122.8° |
H39 | C16 | H40 | H41 | 119.9° | 119.9° |
H42 | C19 | C20 | H43 | 0.6° | 0.0° |
H44 | C23 | C24 | H45 | 1.0° | 0.0° |
H45 | C24 | C25 | H46 | 0.6° | 0.0° |
H46 | C25 | C26 | H47 | 0.3° | 0.0° |