979
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N6 | doub | 1.35Å | 1.34Å | Aromatic |
C1 | N2 | sing | 1.35Å | 1.33Å | Aromatic |
C1 | H1 | sing | 1.08Å | 38.39Å | |
N2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
C3 | O8 | sing | 1.36Å | 1.36Å | Aromatic |
C4 | C5 | doub | 1.40Å | 1.45Å | Aromatic |
C4 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
C5 | N6 | sing | 1.36Å | 1.35Å | Aromatic |
C5 | N11 | sing | 1.39Å | 1.37Å | |
O8 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.53Å | Aromatic |
C9 | C44 | sing | 1.44Å | 1.50Å | Aromatic |
C10 | C33 | sing | 1.44Å | 1.51Å | Aromatic |
N11 | C12 | sing | 1.44Å | 1.45Å | |
N11 | HN11 | sing | 1.02Å | 1.00Å | |
C12 | C13 | sing | 1.52Å | 1.54Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C13 | N16 | sing | 1.46Å | 1.50Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
N16 | C7 | sing | 1.47Å | 1.53Å | |
N16 | C2 | sing | 1.47Å | 1.52Å | |
C33 | C38 | doub | 1.40Å | 1.45Å | Aromatic |
C33 | C34 | sing | 1.40Å | 1.45Å | Aromatic |
C34 | C35 | doub | 1.40Å | 1.43Å | Aromatic |
C34 | H34 | sing | 1.09Å | 1.08Å | |
C35 | C36 | sing | 1.39Å | 1.45Å | Aromatic |
C35 | H35 | sing | 1.09Å | 1.08Å | |
C36 | C37 | doub | 1.39Å | 1.45Å | Aromatic |
C36 | H36 | sing | 1.09Å | 1.08Å | |
C37 | C38 | sing | 1.40Å | 1.42Å | Aromatic |
C37 | H37 | sing | 1.09Å | 1.08Å | |
C38 | H38 | sing | 1.09Å | 1.08Å | |
C44 | C45 | doub | 1.40Å | 1.45Å | Aromatic |
C44 | C49 | sing | 1.40Å | 1.46Å | Aromatic |
C45 | C46 | sing | 1.39Å | 1.43Å | Aromatic |
C45 | H45 | sing | 1.09Å | 1.08Å | |
C46 | C47 | doub | 1.40Å | 1.45Å | Aromatic |
C46 | H46 | sing | 1.09Å | 1.08Å | |
C47 | C48 | sing | 1.40Å | 1.43Å | Aromatic |
C47 | H47 | sing | 1.09Å | 1.08Å | |
C48 | C49 | doub | 1.39Å | 1.43Å | Aromatic |
C48 | H48 | sing | 1.09Å | 1.08Å | |
C49 | H49 | sing | 1.09Å | 1.08Å | |
C2 | C11 | sing | 1.53Å | 1.59Å | |
C2 | H21 | sing | 1.10Å | 1.10Å | |
C2 | H22 | sing | 1.10Å | 1.10Å | |
C7 | C15 | sing | 1.53Å | 1.56Å | |
C7 | H2 | sing | 1.10Å | 1.10Å | |
C7 | H7 | sing | 1.10Å | 1.10Å | |
C11 | N1 | sing | 1.46Å | 9.62Å | |
C11 | H111 | sing | 1.10Å | 1.10Å | |
C11 | H112 | sing | 1.10Å | 1.10Å | |
C15 | N1 | sing | 1.46Å | 8.84Å | |
C15 | H3 | sing | 1.10Å | 1.10Å | |
C15 | H15 | sing | 1.10Å | 1.10Å | |
N1 | HN1 | sing | 1.02Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N6 | C1 | N2 | 118.8° | 128.7° |
N6 | C1 | H1 | 108.3° | 115.6° |
C1 | N6 | C5 | 123.2° | 118.1° |
N2 | C1 | H1 | 130.4° | 115.6° |
C1 | N2 | C3 | 121.7° | 111.1° |
N2 | C3 | C4 | 122.0° | 126.5° |
N2 | C3 | O8 | 126.7° | 123.6° |
C4 | C3 | O8 | 111.2° | 109.8° |
C3 | C4 | C5 | 113.8° | 117.4° |
C3 | C4 | C10 | 110.4° | 106.3° |
C3 | O8 | C9 | 106.7° | 106.9° |
C5 | C4 | C10 | 135.8° | 136.4° |
C4 | C5 | N6 | 120.6° | 118.2° |
C4 | C5 | N11 | 124.8° | 121.6° |
C4 | C10 | C9 | 101.1° | 106.2° |
C4 | C10 | C33 | 128.6° | 130.5° |
N6 | C5 | N11 | 114.6° | 120.2° |
C5 | N11 | C12 | 119.5° | 123.9° |
C5 | N11 | HN11 | 106.3° | 117.7° |
O8 | C9 | C10 | 110.5° | 110.8° |
O8 | C9 | C44 | 120.8° | 114.6° |
C10 | C9 | C44 | 128.6° | 134.6° |
C9 | C10 | C33 | 130.3° | 123.4° |
C9 | C44 | C45 | 118.8° | 120.2° |
C9 | C44 | C49 | 121.8° | 120.1° |
C10 | C33 | C38 | 119.4° | 120.0° |
C10 | C33 | C34 | 120.1° | 120.0° |
C12 | N11 | HN11 | 106.2° | 118.4° |
N11 | C12 | C13 | 110.1° | 112.0° |
N11 | C12 | H121 | 109.3° | 107.1° |
N11 | C12 | H122 | 109.1° | 107.5° |
C13 | C12 | H121 | 109.3° | 110.2° |
C13 | C12 | H122 | 109.2° | 111.4° |
C12 | C13 | N16 | 115.2° | 112.1° |
C12 | C13 | H131 | 107.6° | 111.4° |
C12 | C13 | H132 | 106.3° | 110.1° |
H121 | C12 | H122 | 109.9° | 108.5° |
N16 | C13 | H131 | 107.6° | 107.4° |
N16 | C13 | H132 | 106.3° | 107.1° |
C13 | N16 | C7 | 112.7° | 110.8° |
C13 | N16 | C2 | 109.9° | 110.8° |
H131 | C13 | H132 | 114.1° | 108.6° |
C7 | N16 | C2 | 112.3° | 110.6° |
N16 | C7 | C15 | 115.2° | 110.7° |
N16 | C7 | H2 | 107.6° | 109.6° |
N16 | C7 | H7 | 106.3° | 110.7° |
N16 | C2 | C11 | 110.9° | 110.8° |
N16 | C2 | H21 | 109.0° | 110.7° |
N16 | C2 | H22 | 108.6° | 109.6° |
C38 | C33 | C34 | 120.3° | 119.9° |
C33 | C38 | C37 | 120.1° | 120.0° |
C33 | C38 | H38 | 120.0° | 120.8° |
C33 | C34 | C35 | 119.7° | 120.0° |
C33 | C34 | H34 | 120.1° | 120.9° |
C35 | C34 | H34 | 120.2° | 119.1° |
C34 | C35 | C36 | 119.2° | 120.0° |
C34 | C35 | H35 | 120.4° | 119.9° |
C36 | C35 | H35 | 120.4° | 120.1° |
C35 | C36 | C37 | 121.5° | 120.0° |
C35 | C36 | H36 | 119.3° | 120.0° |
C37 | C36 | H36 | 119.3° | 120.0° |
C36 | C37 | C38 | 119.1° | 120.0° |
C36 | C37 | H37 | 120.4° | 120.0° |
C38 | C37 | H37 | 120.4° | 120.0° |
C37 | C38 | H38 | 119.9° | 119.1° |
C45 | C44 | C49 | 119.4° | 119.7° |
C44 | C45 | C46 | 119.4° | 120.2° |
C44 | C45 | H45 | 120.3° | 120.7° |
C44 | C49 | C48 | 121.4° | 120.1° |
C44 | C49 | H49 | 119.3° | 120.8° |
C46 | C45 | H45 | 120.3° | 119.1° |
C45 | C46 | C47 | 119.8° | 120.0° |
C45 | C46 | H46 | 120.1° | 120.0° |
C47 | C46 | H46 | 120.1° | 120.0° |
C46 | C47 | C48 | 121.5° | 120.0° |
C46 | C47 | H47 | 119.2° | 120.0° |
C48 | C47 | H47 | 119.3° | 120.0° |
C47 | C48 | C49 | 118.5° | 120.0° |
C47 | C48 | H48 | 120.7° | 119.9° |
C49 | C48 | H48 | 120.7° | 120.1° |
C48 | C49 | H49 | 119.3° | 119.1° |
C11 | C2 | H21 | 109.0° | 109.7° |
C11 | C2 | H22 | 108.7° | 108.6° |
C2 | C11 | N1 | 60.9° | 111.7° |
C2 | C11 | H111 | 130.4° | 110.2° |
C2 | C11 | H112 | 135.5° | 109.2° |
H21 | C2 | H22 | 110.6° | 107.4° |
C15 | C7 | H2 | 107.6° | 108.6° |
C15 | C7 | H7 | 106.3° | 109.8° |
C7 | C15 | N1 | 49.0° | 111.7° |
C7 | C15 | H3 | 137.7° | 109.2° |
C7 | C15 | H15 | 142.0° | 110.3° |
H2 | C7 | H7 | 114.1° | 107.4° |
N1 | C11 | H111 | 130.4° | 109.9° |
N1 | C11 | H112 | 135.5° | 108.8° |
C11 | N1 | C15 | 14.7° | 110.1° |
C11 | N1 | HN1 | 165.5° | 109.5° |
H111 | C11 | H112 | 75.4° | 106.9° |
N1 | C15 | H3 | 137.6° | 108.7° |
N1 | C15 | H15 | 142.0° | 109.9° |
C15 | N1 | HN1 | 165.5° | 109.6° |
H3 | C15 | H15 | 65.7° | 106.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N6 | C1 | N2 | H1 | 159.7° | 180.0° |
N6 | C1 | N2 | C3 | 2.9° | 0.0° |
C1 | N6 | C5 | C4 | 0.9° | 0.0° |
C1 | N6 | C5 | N11 | 179.6° | 179.9° |
C1 | N2 | C3 | C4 | 2.5° | 0.0° |
C1 | N2 | C3 | O8 | 179.6° | 180.0° |
N2 | C1 | N6 | C5 | 2.1° | 0.0° |
H1 | C1 | N2 | C3 | 156.8° | 179.9° |
H1 | C1 | N6 | C5 | 161.8° | 179.9° |
N2 | C3 | C4 | O8 | 177.5° | 180.0° |
N2 | C3 | C4 | C5 | 1.2° | 0.0° |
N2 | C3 | C4 | C10 | 178.4° | 180.0° |
N2 | C3 | O8 | C9 | 179.3° | 180.0° |
C3 | C4 | C5 | C10 | 179.4° | 180.0° |
C3 | C4 | C5 | N6 | 0.4° | 0.0° |
C3 | C4 | C5 | N11 | 179.9° | 179.9° |
C4 | C3 | O8 | C9 | 1.9° | 0.0° |
C3 | C4 | C10 | C9 | 0.5° | 0.0° |
C3 | C4 | C10 | C33 | 178.3° | 179.9° |
O8 | C3 | C4 | C5 | 178.7° | 180.0° |
O8 | C3 | C4 | C10 | 0.9° | 0.0° |
C3 | O8 | C9 | C10 | 2.2° | 0.0° |
C3 | O8 | C9 | C44 | 179.8° | 179.9° |
C4 | C5 | N6 | N11 | 179.5° | 179.9° |
C5 | C4 | C10 | C9 | 179.9° | 180.0° |
C5 | C4 | C10 | C33 | 2.2° | 0.1° |
C4 | C5 | N11 | C12 | 90.4° | 180.0° |
C4 | C5 | N11 | HN11 | 149.6° | 0.0° |
C10 | C4 | C5 | N6 | 179.0° | 180.0° |
C10 | C4 | C5 | N11 | 0.4° | 0.1° |
C4 | C10 | C9 | O8 | 1.6° | 0.0° |
C4 | C10 | C9 | C33 | 177.8° | 179.9° |
C4 | C10 | C9 | C44 | 179.0° | 179.9° |
C4 | C10 | C33 | C38 | 60.9° | 90.0° |
C4 | C10 | C33 | C34 | 122.8° | 90.0° |
N6 | C5 | N11 | C12 | 90.2° | 0.1° |
N6 | C5 | N11 | HN11 | 29.8° | 179.9° |
C5 | N11 | C12 | HN11 | 120.0° | 180.0° |
C5 | N11 | C12 | C13 | 164.2° | 179.1° |
C5 | N11 | C12 | H121 | 44.2° | 60.0° |
C5 | N11 | C12 | H122 | 76.0° | 56.4° |
O8 | C9 | C10 | C44 | 177.3° | 179.9° |
O8 | C9 | C10 | C33 | 179.5° | 179.9° |
O8 | C9 | C44 | C45 | 21.9° | 89.9° |
O8 | C9 | C44 | C49 | 159.0° | 90.0° |
C9 | C10 | C33 | C38 | 121.8° | 89.9° |
C9 | C10 | C33 | C34 | 54.5° | 90.1° |
C10 | C9 | C44 | C45 | 161.1° | 90.0° |
C10 | C9 | C44 | C49 | 18.1° | 90.1° |
C44 | C9 | C10 | C33 | 3.2° | 0.0° |
C9 | C44 | C45 | C49 | 179.2° | 180.0° |
C9 | C44 | C45 | C46 | 179.5° | 180.0° |
C9 | C44 | C45 | H45 | 0.5° | 0.1° |
C9 | C44 | C49 | C48 | 179.4° | 180.0° |
C9 | C44 | C49 | H49 | 0.6° | 0.0° |
C10 | C33 | C38 | C34 | 176.3° | 180.0° |
C10 | C33 | C34 | C35 | 176.7° | 179.9° |
C10 | C33 | C34 | H34 | 3.3° | 0.1° |
C10 | C33 | C38 | C37 | 177.1° | 179.9° |
C10 | C33 | C38 | H38 | 2.9° | 0.0° |
N11 | C12 | C13 | H121 | 120.0° | 119.1° |
N11 | C12 | C13 | H122 | 119.8° | 120.4° |
N11 | C12 | H121 | H122 | 119.7° | 115.8° |
N11 | C12 | C13 | N16 | 176.0° | 179.1° |
N11 | C12 | C13 | H131 | 64.0° | 60.5° |
N11 | C12 | C13 | H132 | 58.6° | 60.0° |
HN11 | N11 | C12 | C13 | 75.8° | 0.9° |
HN11 | N11 | C12 | H121 | 164.2° | 120.0° |
HN11 | N11 | C12 | H122 | 44.0° | 123.6° |
C13 | C12 | H121 | H122 | 119.8° | 122.2° |
C12 | C13 | N16 | H131 | 120.0° | 122.7° |
C12 | C13 | N16 | H132 | 117.4° | 120.9° |
C12 | C13 | H131 | H132 | 117.6° | 121.4° |
C12 | C13 | N16 | C7 | 53.6° | 59.5° |
C12 | C13 | N16 | C2 | 179.7° | 177.3° |
H121 | C12 | C13 | N16 | 56.0° | 60.0° |
H121 | C12 | C13 | H131 | 176.0° | 179.6° |
H121 | C12 | C13 | H132 | 61.5° | 59.1° |
H122 | C12 | C13 | N16 | 64.3° | 60.4° |
H122 | C12 | C13 | H131 | 55.8° | 59.9° |
H122 | C12 | C13 | H132 | 178.3° | 179.5° |
N16 | C13 | H131 | H132 | 117.7° | 115.4° |
C13 | N16 | C7 | C2 | 124.9° | 123.3° |
C13 | N16 | C2 | C11 | 74.5° | 179.6° |
C13 | N16 | C2 | H21 | 165.5° | 57.6° |
C13 | N16 | C2 | H22 | 44.9° | 60.6° |
C13 | N16 | C7 | C15 | 81.3° | 179.6° |
C13 | N16 | C7 | H2 | 38.7° | 60.6° |
C13 | N16 | C7 | H7 | 161.3° | 57.6° |
H131 | C13 | N16 | C7 | 173.5° | 63.1° |
H131 | C13 | N16 | C2 | 60.3° | 60.0° |
H132 | C13 | N16 | C7 | 63.9° | 179.6° |
H132 | C13 | N16 | C2 | 62.3° | 56.4° |
C7 | N16 | C2 | C11 | 51.9° | 56.3° |
C7 | N16 | C2 | H21 | 68.1° | 65.7° |
C7 | N16 | C2 | H22 | 171.3° | 176.1° |
N16 | C7 | C15 | H2 | 120.0° | 120.4° |
N16 | C7 | C15 | H7 | 117.4° | 122.5° |
N16 | C7 | H2 | H7 | 117.6° | 120.3° |
N16 | C7 | C15 | N1 | 86.9° | 56.6° |
N16 | C7 | C15 | H3 | 153.2° | 176.9° |
N16 | C7 | C15 | H15 | 38.8° | 65.9° |
N16 | C2 | C11 | H21 | 120.0° | 122.5° |
N16 | C2 | C11 | H22 | 119.4° | 120.4° |
N16 | C2 | H21 | H22 | 119.4° | 119.6° |
C2 | N16 | C7 | C15 | 43.5° | 56.3° |
C2 | N16 | C7 | H2 | 163.6° | 176.1° |
C2 | N16 | C7 | H7 | 73.9° | 65.7° |
N16 | C2 | C11 | N1 | 28.6° | 56.6° |
N16 | C2 | C11 | H111 | 91.4° | 65.9° |
N16 | C2 | C11 | H112 | 155.3° | 176.9° |
C38 | C33 | C34 | C35 | 0.4° | 0.0° |
C38 | C33 | C34 | H34 | 179.6° | 179.9° |
C33 | C38 | C37 | C36 | 1.5° | 0.1° |
C33 | C38 | C37 | H38 | 180.0° | 179.9° |
C33 | C38 | C37 | H37 | 178.5° | 179.9° |
C33 | C34 | C35 | H34 | 180.0° | 179.9° |
C33 | C34 | C35 | C36 | 0.7° | 0.1° |
C33 | C34 | C35 | H35 | 179.3° | 179.9° |
C34 | C33 | C38 | C37 | 0.8° | 0.0° |
C34 | C33 | C38 | H38 | 179.1° | 180.0° |
C34 | C35 | C36 | H35 | 180.0° | 179.9° |
C34 | C35 | C36 | C37 | 1.5° | 0.1° |
C34 | C35 | C36 | H36 | 178.5° | 180.0° |
H34 | C34 | C35 | C36 | 179.3° | 179.9° |
H34 | C34 | C35 | H35 | 0.7° | 0.0° |
C35 | C36 | C37 | H36 | 180.0° | 180.0° |
C35 | C36 | C37 | C38 | 1.9° | 0.1° |
C35 | C36 | C37 | H37 | 178.1° | 179.9° |
H35 | C35 | C36 | C37 | 178.6° | 180.0° |
H35 | C35 | C36 | H36 | 1.5° | 0.1° |
C36 | C37 | C38 | H37 | 180.0° | 179.9° |
C36 | C37 | C38 | H38 | 178.4° | 180.0° |
H36 | C36 | C37 | C38 | 178.1° | 180.0° |
H36 | C36 | C37 | H37 | 1.9° | 0.1° |
H37 | C37 | C38 | H38 | 1.5° | 0.0° |
C44 | C45 | C46 | H45 | 180.0° | 179.9° |
C44 | C45 | C46 | C47 | 0.3° | 0.1° |
C44 | C45 | C46 | H46 | 179.7° | 179.9° |
C45 | C44 | C49 | C48 | 0.3° | 0.0° |
C45 | C44 | C49 | H49 | 179.7° | 179.9° |
C49 | C44 | C45 | C46 | 0.3° | 0.0° |
C49 | C44 | C45 | H45 | 179.7° | 180.0° |
C44 | C49 | C48 | C47 | 0.3° | 0.0° |
C44 | C49 | C48 | H49 | 180.0° | 179.9° |
C44 | C49 | C48 | H48 | 179.7° | 179.9° |
C45 | C46 | C47 | H46 | 180.0° | 180.0° |
C45 | C46 | C47 | C48 | 0.3° | 0.1° |
C45 | C46 | C47 | H47 | 179.7° | 180.0° |
H45 | C45 | C46 | C47 | 179.7° | 180.0° |
H45 | C45 | C46 | H46 | 0.3° | 0.0° |
C46 | C47 | C48 | H47 | 180.0° | 179.9° |
C46 | C47 | C48 | C49 | 0.3° | 0.1° |
C46 | C47 | C48 | H48 | 179.7° | 180.0° |
H46 | C46 | C47 | C48 | 179.7° | 179.9° |
H46 | C46 | C47 | H47 | 0.3° | 0.0° |
C47 | C48 | C49 | H48 | 180.0° | 179.9° |
C47 | C48 | C49 | H49 | 179.8° | 179.9° |
H47 | C47 | C48 | C49 | 179.7° | 179.9° |
H47 | C47 | C48 | H48 | 0.3° | 0.1° |
H48 | C48 | C49 | H49 | 0.2° | 0.0° |
C11 | C2 | H21 | H22 | 119.4° | 117.9° |
C2 | C11 | N1 | H111 | 120.0° | 122.6° |
C2 | C11 | N1 | H112 | 126.8° | 120.6° |
C2 | C11 | H111 | H112 | 138.3° | 118.5° |
C2 | C11 | N1 | C15 | 106.0° | 55.9° |
C2 | C11 | N1 | HN1 | 133.9° | 176.4° |
H21 | C2 | C11 | N1 | 148.6° | 65.9° |
H21 | C2 | C11 | H111 | 28.6° | 171.6° |
H21 | C2 | C11 | H112 | 84.7° | 54.5° |
H22 | C2 | C11 | N1 | 90.8° | 177.0° |
H22 | C2 | C11 | H111 | 149.2° | 54.5° |
H22 | C2 | C11 | H112 | 36.0° | 62.7° |
C15 | C7 | H2 | H7 | 117.7° | 118.7° |
C7 | C15 | N1 | C11 | 81.4° | 55.9° |
C7 | C15 | N1 | H3 | 120.0° | 120.6° |
C7 | C15 | N1 | H15 | 125.6° | 122.7° |
C7 | C15 | H3 | H15 | 142.0° | 119.3° |
C7 | C15 | N1 | HN1 | 158.7° | 176.4° |
H2 | C7 | C15 | N1 | 33.1° | 177.0° |
H2 | C7 | C15 | H3 | 86.8° | 62.7° |
H2 | C7 | C15 | H15 | 158.8° | 54.5° |
H7 | C7 | C15 | N1 | 155.7° | 65.9° |
H7 | C7 | C15 | H3 | 35.8° | 54.4° |
H7 | C7 | C15 | H15 | 78.6° | 171.6° |
N1 | C11 | H111 | H112 | 138.3° | 117.9° |
C11 | N1 | C15 | HN1 | 119.9° | 120.5° |
C11 | N1 | C15 | H3 | 158.6° | 176.4° |
C11 | N1 | C15 | H15 | 44.2° | 66.9° |
H111 | C11 | N1 | C15 | 14.0° | 66.8° |
H111 | C11 | N1 | HN1 | 106.0° | 53.8° |
H112 | C11 | N1 | C15 | 127.2° | 176.4° |
H112 | C11 | N1 | HN1 | 7.1° | 63.0° |
N1 | C15 | H3 | H15 | 142.0° | 118.6° |
H3 | C15 | N1 | HN1 | 38.7° | 63.0° |
H15 | C15 | N1 | HN1 | 75.7° | 53.7° |