7S1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
C18 | C19 | sing | 1.40Å | 1.44Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | N24 | doub | 1.34Å | 1.40Å | Aromatic |
C19 | C20 | sing | 1.42Å | 1.36Å | Aromatic |
C15 | C20 | sing | 1.46Å | 1.44Å | Aromatic |
C15 | N14 | sing | 1.36Å | 1.48Å | |
N24 | C23 | sing | 1.31Å | 1.36Å | Aromatic |
C20 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
N14 | C10 | doub | 1.31Å | 1.49Å | |
C23 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
C10 | N11 | sing | 1.38Å | 1.48Å | |
C10 | N09 | sing | 1.37Å | 1.28Å | |
C21 | C22 | sing | 1.37Å | 1.37Å | Aromatic |
N11 | C12 | sing | 1.36Å | 1.47Å | |
N09 | C02 | sing | 1.47Å | 1.46Å | |
C12 | N13 | trip | 1.14Å | 1.14Å | |
C01 | C02 | sing | 1.53Å | 1.52Å | |
C02 | C03 | sing | 1.51Å | 1.54Å | |
C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | H1 | sing | 1.08Å | 1.08Å | |
C21 | H2 | sing | 1.08Å | 1.08Å | |
C22 | H3 | sing | 1.08Å | 1.08Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.08Å | 1.08Å | |
C05 | H9 | sing | 1.08Å | 1.08Å | |
C06 | H10 | sing | 1.08Å | 1.08Å | |
C07 | H11 | sing | 1.08Å | 1.08Å | |
C08 | H12 | sing | 1.08Å | 1.08Å | |
N09 | H13 | sing | 0.97Å | 1.00Å | |
N11 | H14 | sing | 0.97Å | 1.00Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C18 | H16 | sing | 1.08Å | 1.08Å | |
C23 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C17 | C16 | 119.9° | 121.9° |
C17 | C18 | C19 | 120.0° | 120.8° |
C18 | C17 | H1 | 120.0° | 119.1° |
C17 | C18 | H16 | 120.0° | 119.6° |
C17 | C16 | C15 | 119.5° | 120.4° |
C16 | C17 | H1 | 120.0° | 119.0° |
C17 | C16 | H15 | 120.2° | 119.8° |
C18 | C19 | N24 | 120.1° | 121.2° |
C18 | C19 | C20 | 120.1° | 119.2° |
C19 | C18 | H16 | 120.0° | 119.6° |
C16 | C15 | C20 | 120.6° | 118.6° |
C16 | C15 | N14 | 122.6° | 120.7° |
C15 | C16 | H15 | 120.2° | 119.8° |
N24 | C19 | C20 | 119.8° | 119.6° |
C19 | N24 | C23 | 119.6° | 121.3° |
C19 | C20 | C15 | 119.9° | 119.0° |
C19 | C20 | C21 | 121.0° | 119.3° |
C20 | C15 | N14 | 116.8° | 120.7° |
C15 | C20 | C21 | 119.2° | 121.7° |
C15 | N14 | C10 | 119.4° | 120.0° |
N24 | C23 | C22 | 120.9° | 121.8° |
N24 | C23 | H17 | 119.5° | 119.1° |
C20 | C21 | C22 | 119.4° | 118.1° |
C20 | C21 | H2 | 120.3° | 121.0° |
N14 | C10 | N11 | 116.6° | 120.0° |
N14 | C10 | N09 | 115.3° | 120.0° |
C23 | C22 | C21 | 119.3° | 119.9° |
C23 | C22 | H3 | 120.3° | 120.1° |
C22 | C23 | H17 | 119.5° | 119.1° |
N11 | C10 | N09 | 128.1° | 120.0° |
C10 | N11 | C12 | 127.8° | 120.0° |
C10 | N11 | H14 | 116.1° | 120.0° |
C10 | N09 | C02 | 130.0° | 120.0° |
C10 | N09 | H13 | 115.0° | 120.0° |
C22 | C21 | H2 | 120.3° | 121.0° |
C21 | C22 | H3 | 120.4° | 120.0° |
N11 | C12 | N13 | 178.1° | 180.0° |
C12 | N11 | H14 | 116.1° | 120.0° |
N09 | C02 | C01 | 110.5° | 109.4° |
N09 | C02 | C03 | 102.0° | 109.5° |
N09 | C02 | H7 | 111.3° | 109.4° |
C02 | N09 | H13 | 115.0° | 120.0° |
C01 | C02 | C03 | 112.5° | 109.5° |
C02 | C01 | H4 | 109.5° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.5° |
C02 | C01 | H6 | 109.5° | 109.5° |
C01 | C02 | H7 | 110.4° | 109.4° |
C02 | C03 | C04 | 118.5° | 120.0° |
C02 | C03 | C08 | 121.1° | 120.0° |
C03 | C02 | H7 | 110.0° | 109.5° |
C03 | C04 | C05 | 119.9° | 120.0° |
C04 | C03 | C08 | 120.4° | 120.0° |
C03 | C04 | H8 | 120.1° | 120.0° |
C04 | C05 | C06 | 119.8° | 120.0° |
C05 | C04 | H8 | 120.0° | 120.0° |
C04 | C05 | H9 | 120.1° | 120.0° |
C03 | C08 | C07 | 119.8° | 120.0° |
C03 | C08 | H12 | 120.1° | 120.0° |
C05 | C06 | C07 | 120.3° | 120.0° |
C06 | C05 | H9 | 120.1° | 120.0° |
C05 | C06 | H10 | 119.8° | 120.0° |
C08 | C07 | C06 | 119.8° | 120.0° |
C08 | C07 | H11 | 120.1° | 120.0° |
C07 | C08 | H12 | 120.1° | 120.0° |
C07 | C06 | H10 | 119.9° | 120.0° |
C06 | C07 | H11 | 120.1° | 120.0° |
H4 | C01 | H5 | 109.5° | 109.5° |
H4 | C01 | H6 | 109.5° | 109.5° |
H5 | C01 | H6 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C17 | C16 | H1 | 180.0° | 179.1° |
C17 | C18 | C19 | H16 | 180.0° | 179.2° |
C18 | C17 | C16 | C15 | 0.0° | 0.6° |
C17 | C18 | C19 | N24 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.1° | 0.5° |
C18 | C17 | C16 | H15 | 180.0° | 179.5° |
C16 | C17 | C18 | C19 | 0.0° | 0.8° |
C17 | C16 | C15 | H15 | 180.0° | 180.0° |
C17 | C16 | C15 | C20 | 0.0° | 0.0° |
C17 | C16 | C15 | N14 | 179.9° | 179.7° |
C16 | C17 | C18 | H16 | 180.0° | 179.9° |
C18 | C19 | N24 | C20 | 180.0° | 179.5° |
C18 | C19 | C20 | C15 | 0.1° | 0.1° |
C18 | C19 | N24 | C23 | 179.9° | 179.4° |
C18 | C19 | C20 | C21 | 179.9° | 180.0° |
C19 | C18 | C17 | H1 | 180.0° | 179.9° |
C16 | C15 | C20 | C19 | 0.1° | 0.3° |
C16 | C15 | C20 | N14 | 179.9° | 179.7° |
C16 | C15 | C20 | C21 | 179.9° | 179.7° |
C16 | C15 | N14 | C10 | 105.2° | 92.1° |
C15 | C16 | C17 | H1 | 180.0° | 179.6° |
N24 | C19 | C20 | C15 | 179.9° | 179.5° |
N24 | C19 | C20 | C21 | 0.2° | 0.5° |
C19 | N24 | C23 | C22 | 0.2° | 1.1° |
N24 | C19 | C18 | H16 | 0.0° | 0.7° |
C19 | N24 | C23 | H17 | 179.7° | 179.5° |
C19 | C20 | C15 | C21 | 179.8° | 180.0° |
C19 | C20 | C15 | N14 | 179.8° | 180.0° |
C20 | C19 | N24 | C23 | 0.0° | 1.0° |
C19 | C20 | C21 | C22 | 0.1° | 0.0° |
C19 | C20 | C21 | H2 | 179.9° | 180.0° |
C20 | C19 | C18 | H16 | 179.9° | 179.7° |
C20 | C15 | N14 | C10 | 74.9° | 88.2° |
C15 | C20 | C21 | C22 | 179.9° | 180.0° |
C15 | C20 | C21 | H2 | 0.1° | 0.0° |
C20 | C15 | C16 | H15 | 179.9° | 180.0° |
N14 | C15 | C20 | C21 | 0.0° | 0.0° |
C15 | N14 | C10 | N11 | 0.6° | 2.2° |
C15 | N14 | C10 | N09 | 179.9° | 177.5° |
N14 | C15 | C16 | H15 | 0.2° | 0.3° |
N24 | C23 | C22 | H17 | 180.0° | 179.5° |
N24 | C23 | C22 | C21 | 0.3° | 0.5° |
N24 | C23 | C22 | H3 | 179.7° | 179.4° |
C20 | C21 | C22 | C23 | 0.1° | 0.0° |
C20 | C21 | C22 | H2 | 180.0° | 180.0° |
C20 | C21 | C22 | H3 | 179.9° | 180.0° |
N14 | C10 | N11 | N09 | 179.5° | 179.7° |
N14 | C10 | N11 | C12 | 178.7° | 5.7° |
N14 | C10 | N09 | C02 | 179.4° | 179.7° |
N14 | C10 | N09 | H13 | 0.7° | 0.3° |
N14 | C10 | N11 | H14 | 1.3° | 174.3° |
C23 | C22 | C21 | H3 | 180.0° | 180.0° |
C23 | C22 | C21 | H2 | 179.9° | 180.0° |
C10 | N11 | C12 | H14 | 180.0° | 180.0° |
N11 | C10 | N09 | C02 | 1.1° | 0.1° |
C10 | N11 | C12 | N13 | 119.3° | 33.0° |
N11 | C10 | N09 | H13 | 178.8° | 180.0° |
N09 | C10 | N11 | C12 | 0.8° | 174.0° |
C10 | N09 | C02 | H13 | 180.0° | 179.9° |
C10 | N09 | C02 | C01 | 104.6° | 85.0° |
C10 | N09 | C02 | C03 | 135.7° | 155.0° |
C10 | N09 | C02 | H7 | 18.4° | 34.9° |
N09 | C10 | N11 | H14 | 179.2° | 6.0° |
C21 | C22 | C23 | H17 | 179.7° | 180.0° |
N09 | C02 | C01 | C03 | 113.2° | 120.0° |
N09 | C02 | C01 | H7 | 123.5° | 119.9° |
N09 | C02 | C03 | H7 | 118.2° | 120.0° |
N09 | C02 | C03 | C04 | 55.2° | 40.2° |
N09 | C02 | C03 | C08 | 122.9° | 140.0° |
N09 | C02 | C01 | H4 | 180.0° | 60.0° |
N09 | C02 | C01 | H5 | 60.0° | 60.0° |
N09 | C02 | C01 | H6 | 60.0° | 180.0° |
N13 | C12 | N11 | H14 | 60.7° | 147.0° |
C01 | C02 | C03 | H7 | 123.5° | 120.0° |
C01 | C02 | C03 | C04 | 63.1° | 79.7° |
C01 | C02 | C03 | C08 | 118.8° | 100.0° |
C02 | C01 | H4 | H5 | 120.0° | 120.0° |
C02 | C01 | H4 | H6 | 120.0° | 120.0° |
C02 | C01 | H5 | H6 | 120.0° | 120.0° |
C01 | C02 | N09 | H13 | 75.4° | 95.1° |
C02 | C03 | C04 | C08 | 178.1° | 179.7° |
C02 | C03 | C04 | C05 | 179.4° | 180.0° |
C02 | C03 | C08 | C07 | 179.3° | 179.8° |
C03 | C02 | C01 | H4 | 66.8° | 60.0° |
C03 | C02 | C01 | H5 | 53.2° | 180.0° |
C03 | C02 | C01 | H6 | 173.2° | 60.0° |
C02 | C03 | C04 | H8 | 0.6° | 0.0° |
C02 | C03 | C08 | H12 | 0.8° | 0.1° |
C03 | C02 | N09 | H13 | 44.4° | 24.9° |
C03 | C04 | C05 | H8 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.9° | 0.0° |
C04 | C03 | C08 | C07 | 1.2° | 0.5° |
C04 | C03 | C02 | H7 | 173.3° | 160.2° |
C03 | C04 | C05 | H9 | 179.1° | 179.9° |
C04 | C03 | C08 | H12 | 178.8° | 179.8° |
C05 | C04 | C03 | C08 | 1.3° | 0.2° |
C04 | C05 | C06 | H9 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 0.3° | 0.1° |
C04 | C05 | C06 | H10 | 179.7° | 179.9° |
C03 | C08 | C07 | H12 | 180.0° | 179.8° |
C03 | C08 | C07 | C06 | 0.7° | 0.4° |
C08 | C03 | C02 | H7 | 4.7° | 20.0° |
C08 | C03 | C04 | H8 | 178.7° | 179.7° |
C03 | C08 | C07 | H11 | 179.3° | 179.7° |
C05 | C06 | C07 | C08 | 0.3° | 0.1° |
C05 | C06 | C07 | H10 | 180.0° | 180.0° |
C06 | C05 | C04 | H8 | 179.2° | 180.0° |
C05 | C06 | C07 | H11 | 179.7° | 180.0° |
C08 | C07 | C06 | H11 | 180.0° | 179.9° |
C08 | C07 | C06 | H10 | 179.8° | 179.9° |
C07 | C06 | C05 | H9 | 179.6° | 180.0° |
C06 | C07 | C08 | H12 | 179.3° | 179.9° |
H1 | C17 | C16 | H15 | 0.0° | 0.4° |
H1 | C17 | C18 | H16 | 0.0° | 0.9° |
H2 | C21 | C22 | H3 | 0.1° | 0.0° |
H3 | C22 | C23 | H17 | 0.3° | 0.0° |
H4 | C01 | H5 | H6 | 120.0° | 120.0° |
H4 | C01 | C02 | H7 | 56.5° | 179.9° |
H5 | C01 | C02 | H7 | 176.5° | 59.9° |
H6 | C01 | C02 | H7 | 63.5° | 60.1° |
H7 | C02 | N09 | H13 | 161.7° | 145.0° |
H8 | C04 | C05 | H9 | 0.9° | 0.1° |
H9 | C05 | C06 | H10 | 0.4° | 0.0° |
H10 | C06 | C07 | H11 | 0.2° | 0.0° |
H11 | C07 | C08 | H12 | 0.7° | 0.1° |