GRV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
C6 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
C5 | C4 | doub | 1.35Å | 1.35Å | Aromatic |
C7 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
C4 | N1 | sing | 1.36Å | 1.38Å | Aromatic |
C8 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
C8 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
N1 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
N2 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C3 | C9 | sing | 1.42Å | 1.49Å | |
C2 | C1 | sing | 1.51Å | 1.49Å | |
O1 | C9 | doub | 1.22Å | 1.23Å | |
C9 | N3 | sing | 1.35Å | 1.34Å | |
N3 | C10 | sing | 1.46Å | 1.46Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
C11 | C13 | sing | 1.53Å | 1.51Å | |
C11 | C12 | sing | 1.53Å | 1.52Å | |
N3 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | C6 | C7 | 120.4° | 119.6° |
C6 | C5 | C4 | 120.5° | 120.2° |
C6 | C5 | H3 | 119.8° | 119.9° |
C5 | C6 | H4 | 119.8° | 120.2° |
C6 | C7 | C8 | 118.0° | 119.4° |
C7 | C6 | H4 | 119.8° | 120.2° |
C6 | C7 | H5 | 121.0° | 120.3° |
C5 | C4 | N1 | 119.8° | 120.6° |
C5 | C4 | H2 | 120.1° | 119.7° |
C4 | C5 | H3 | 119.7° | 119.9° |
C7 | C8 | N1 | 120.7° | 119.6° |
C7 | C8 | N2 | 131.0° | 131.8° |
C8 | C7 | H5 | 121.0° | 120.3° |
C4 | N1 | C8 | 119.4° | 120.6° |
C4 | N1 | C3 | 132.8° | 132.4° |
N1 | C4 | H2 | 120.1° | 119.6° |
N1 | C8 | N2 | 108.3° | 108.6° |
C8 | N1 | C3 | 107.7° | 106.9° |
C8 | N2 | C2 | 108.5° | 109.8° |
N1 | C3 | C2 | 106.9° | 106.5° |
N1 | C3 | C9 | 122.6° | 126.8° |
N2 | C2 | C3 | 108.4° | 108.2° |
N2 | C2 | C1 | 122.0° | 125.9° |
C2 | C3 | C9 | 130.4° | 126.7° |
C3 | C2 | C1 | 129.6° | 125.9° |
C3 | C9 | O1 | 118.9° | 120.0° |
C3 | C9 | N3 | 119.1° | 120.0° |
C2 | C1 | H11 | 109.5° | 109.5° |
C2 | C1 | H12 | 109.4° | 109.5° |
C2 | C1 | H13 | 109.5° | 109.5° |
O1 | C9 | N3 | 122.0° | 120.0° |
C9 | N3 | C10 | 124.0° | 120.0° |
C9 | N3 | H1 | 118.0° | 120.0° |
N3 | C10 | C11 | 114.1° | 109.5° |
C10 | N3 | H1 | 118.0° | 120.0° |
N3 | C10 | H6 | 108.3° | 109.5° |
N3 | C10 | H7 | 108.3° | 109.5° |
C10 | C11 | C13 | 111.3° | 109.5° |
C10 | C11 | C12 | 111.9° | 109.5° |
C11 | C10 | H6 | 108.3° | 109.5° |
C11 | C10 | H7 | 108.3° | 109.4° |
C10 | C11 | H14 | 107.3° | 109.5° |
C13 | C11 | C12 | 111.2° | 109.4° |
C11 | C13 | H8 | 109.5° | 109.5° |
C11 | C13 | H9 | 109.5° | 109.5° |
C11 | C13 | H10 | 109.5° | 109.5° |
C13 | C11 | H14 | 107.5° | 109.5° |
C12 | C11 | H14 | 107.3° | 109.5° |
C11 | C12 | H15 | 109.5° | 109.4° |
C11 | C12 | H16 | 109.5° | 109.5° |
C11 | C12 | H17 | 109.5° | 109.5° |
H6 | C10 | H7 | 109.5° | 109.5° |
H8 | C13 | H9 | 109.5° | 109.5° |
H8 | C13 | H10 | 109.5° | 109.4° |
H9 | C13 | H10 | 109.5° | 109.4° |
H11 | C1 | H12 | 109.5° | 109.5° |
H11 | C1 | H13 | 109.5° | 109.5° |
H12 | C1 | H13 | 109.5° | 109.4° |
H15 | C12 | H16 | 109.5° | 109.4° |
H15 | C12 | H17 | 109.5° | 109.5° |
H16 | C12 | H17 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C5 | C6 | C7 | H4 | 180.0° | 180.0° |
C6 | C5 | C4 | H3 | 180.0° | 179.9° |
C5 | C6 | C7 | C8 | 11.1° | 0.3° |
C6 | C5 | C4 | N1 | 5.4° | 0.0° |
C6 | C5 | C4 | H2 | 174.6° | 179.9° |
C5 | C6 | C7 | H5 | 168.8° | 179.9° |
C7 | C6 | C5 | C4 | 4.2° | 0.0° |
C6 | C7 | C8 | H5 | 180.0° | 179.8° |
C6 | C7 | C8 | N1 | 8.9° | 0.6° |
C6 | C7 | C8 | N2 | 171.8° | 180.0° |
C7 | C6 | C5 | H3 | 175.8° | 180.0° |
C5 | C4 | N1 | H2 | 180.0° | 179.9° |
C5 | C4 | N1 | C8 | 7.6° | 0.3° |
C5 | C4 | N1 | C3 | 170.7° | 180.0° |
C4 | C5 | C6 | H4 | 175.8° | 180.0° |
C7 | C8 | N1 | C4 | 0.3° | 0.5° |
C7 | C8 | N1 | N2 | 179.4° | 179.5° |
C7 | C8 | N1 | C3 | 178.3° | 179.7° |
C7 | C8 | N2 | C2 | 177.2° | 179.4° |
C8 | C7 | C6 | H4 | 168.9° | 179.7° |
C4 | N1 | C8 | C3 | 178.6° | 179.8° |
C4 | N1 | C8 | N2 | 179.0° | 179.9° |
C4 | N1 | C3 | C2 | 178.6° | 180.0° |
C4 | N1 | C3 | C9 | 0.0° | 0.1° |
N1 | C4 | C5 | H3 | 174.6° | 179.9° |
N1 | C8 | N2 | C2 | 3.5° | 0.1° |
C8 | N1 | C3 | C2 | 0.3° | 0.3° |
C8 | N1 | C3 | C9 | 178.4° | 179.8° |
C8 | N1 | C4 | H2 | 172.4° | 179.6° |
N1 | C8 | C7 | H5 | 171.0° | 179.7° |
N2 | C8 | N1 | C3 | 2.3° | 0.1° |
C8 | N2 | C2 | C3 | 3.3° | 0.3° |
C8 | N2 | C2 | C1 | 176.0° | 179.9° |
N2 | C8 | C7 | H5 | 8.2° | 0.3° |
N1 | C3 | C2 | N2 | 1.8° | 0.4° |
N1 | C3 | C2 | C9 | 178.5° | 179.9° |
N1 | C3 | C2 | C1 | 177.5° | 180.0° |
N1 | C3 | C9 | O1 | 23.0° | 99.4° |
N1 | C3 | C9 | N3 | 157.5° | 80.5° |
C3 | N1 | C4 | H2 | 9.4° | 0.1° |
N2 | C2 | C3 | C1 | 179.3° | 179.6° |
N2 | C2 | C3 | C9 | 179.6° | 179.7° |
N2 | C2 | C1 | H11 | 0.0° | 89.6° |
N2 | C2 | C1 | H12 | 120.0° | 30.4° |
N2 | C2 | C1 | H13 | 120.0° | 150.4° |
C2 | C3 | C9 | O1 | 155.3° | 80.7° |
C2 | C3 | C9 | N3 | 24.2° | 99.3° |
C3 | C2 | C1 | H11 | 179.3° | 89.9° |
C3 | C2 | C1 | H12 | 60.8° | 150.0° |
C3 | C2 | C1 | H13 | 59.2° | 30.1° |
C9 | C3 | C2 | C1 | 1.0° | 0.1° |
C3 | C9 | O1 | N3 | 179.5° | 180.0° |
C3 | C9 | N3 | C10 | 170.6° | 174.8° |
C3 | C9 | N3 | H1 | 9.4° | 5.2° |
C2 | C1 | H11 | H12 | 120.0° | 120.1° |
C2 | C1 | H11 | H13 | 120.0° | 120.0° |
C2 | C1 | H12 | H13 | 120.0° | 120.0° |
O1 | C9 | N3 | C10 | 8.9° | 5.1° |
O1 | C9 | N3 | H1 | 171.1° | 174.8° |
C9 | N3 | C10 | H1 | 180.0° | 180.0° |
C9 | N3 | C10 | C11 | 107.3° | 180.0° |
C9 | N3 | C10 | H6 | 132.1° | 60.0° |
C9 | N3 | C10 | H7 | 13.4° | 60.0° |
N3 | C10 | C11 | H6 | 120.6° | 120.0° |
N3 | C10 | C11 | H7 | 120.7° | 120.0° |
N3 | C10 | C11 | C13 | 62.4° | 65.0° |
N3 | C10 | C11 | C12 | 62.8° | 175.0° |
N3 | C10 | H6 | H7 | 117.9° | 120.0° |
N3 | C10 | C11 | H14 | 179.7° | 55.0° |
C10 | C11 | C13 | C12 | 125.6° | 120.0° |
C10 | C11 | C13 | H14 | 117.2° | 120.0° |
C10 | C11 | C12 | H14 | 117.5° | 120.1° |
C11 | C10 | N3 | H1 | 72.8° | 0.0° |
C11 | C10 | H6 | H7 | 117.9° | 120.0° |
C10 | C11 | C13 | H8 | 180.0° | 60.0° |
C10 | C11 | C13 | H9 | 60.0° | 60.0° |
C10 | C11 | C13 | H10 | 60.0° | 180.0° |
C10 | C11 | C12 | H15 | 180.0° | 60.0° |
C10 | C11 | C12 | H16 | 60.0° | 180.0° |
C10 | C11 | C12 | H17 | 60.0° | 59.9° |
C13 | C11 | C12 | H14 | 117.3° | 120.0° |
C13 | C11 | C10 | H6 | 177.0° | 55.0° |
C13 | C11 | C10 | H7 | 58.3° | 175.0° |
C11 | C13 | H8 | H9 | 120.0° | 120.1° |
C11 | C13 | H8 | H10 | 120.0° | 120.0° |
C11 | C13 | H9 | H10 | 120.0° | 120.1° |
C13 | C11 | C12 | H15 | 54.8° | 180.0° |
C13 | C11 | C12 | H16 | 65.2° | 60.0° |
C13 | C11 | C12 | H17 | 174.8° | 60.0° |
C12 | C11 | C10 | H6 | 57.8° | 65.0° |
C12 | C11 | C10 | H7 | 176.5° | 55.0° |
C12 | C11 | C13 | H8 | 54.4° | 180.0° |
C12 | C11 | C13 | H9 | 174.5° | 60.0° |
C12 | C11 | C13 | H10 | 65.6° | 60.0° |
C11 | C12 | H15 | H16 | 120.0° | 120.0° |
C11 | C12 | H15 | H17 | 120.0° | 120.0° |
C11 | C12 | H16 | H17 | 120.0° | 120.1° |
H1 | N3 | C10 | H6 | 47.9° | 120.0° |
H1 | N3 | C10 | H7 | 166.6° | 119.9° |
H2 | C4 | C5 | H3 | 5.4° | 0.0° |
H3 | C5 | C6 | H4 | 4.2° | 0.1° |
H4 | C6 | C7 | H5 | 11.2° | 0.0° |
H6 | C10 | C11 | H14 | 59.6° | 175.0° |
H7 | C10 | C11 | H14 | 59.0° | 65.0° |
H8 | C13 | H9 | H10 | 120.0° | 119.9° |
H8 | C13 | C11 | H14 | 62.8° | 60.0° |
H9 | C13 | C11 | H14 | 57.3° | 180.0° |
H10 | C13 | C11 | H14 | 177.2° | 59.9° |
H11 | C1 | H12 | H13 | 120.0° | 120.0° |
H14 | C11 | C12 | H15 | 62.5° | 60.0° |
H14 | C11 | C12 | H16 | 177.5° | 59.9° |
H14 | C11 | C12 | H17 | 57.5° | 180.0° |
H15 | C12 | H16 | H17 | 120.0° | 120.0° |