G7O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | doub | 1.33Å | 1.33Å | |
C02 | C03 | sing | 1.47Å | 1.53Å | |
C03 | N05 | sing | 1.35Å | 1.46Å | |
C03 | O04 | doub | 1.22Å | 1.19Å | |
C06 | C07 | sing | 1.51Å | 1.55Å | |
C06 | N05 | sing | 1.46Å | 1.46Å | |
C07 | N08 | doub | 1.28Å | 1.40Å | Aromatic |
C07 | S15 | sing | 1.71Å | 1.49Å | Aromatic |
C09 | C10 | doub | 1.41Å | 1.38Å | Aromatic |
C09 | C14 | sing | 1.40Å | 1.48Å | Aromatic |
C09 | N08 | sing | 1.35Å | 1.60Å | Aromatic |
C10 | C11 | sing | 1.36Å | 1.40Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
C14 | S15 | sing | 1.76Å | 1.49Å | Aromatic |
C16 | C17 | sing | 1.53Å | 1.54Å | |
C16 | C18 | sing | 1.53Å | 1.54Å | |
C16 | N05 | sing | 1.47Å | 1.47Å | |
C17 | C18 | sing | 1.53Å | 1.54Å | |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C01 | H2 | sing | 1.08Å | 1.08Å | |
C02 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.09Å | 1.10Å | |
C06 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C17 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 117.2° | 120.1° |
C02 | C01 | H1 | 120.0° | 120.0° |
C02 | C01 | H2 | 120.0° | 120.0° |
C01 | C02 | H3 | 121.4° | 119.9° |
C02 | C03 | N05 | 120.0° | 120.0° |
C02 | C03 | O04 | 122.2° | 119.9° |
C03 | C02 | H3 | 121.4° | 120.0° |
N05 | C03 | O04 | 117.8° | 120.0° |
C03 | N05 | C06 | 115.1° | 120.0° |
C03 | N05 | C16 | 122.3° | 120.0° |
C07 | C06 | N05 | 110.1° | 109.5° |
C06 | C07 | N08 | 126.7° | 124.2° |
C06 | C07 | S15 | 131.2° | 124.3° |
C07 | C06 | H4 | 109.3° | 109.4° |
C07 | C06 | H5 | 109.3° | 109.5° |
C06 | N05 | C16 | 122.6° | 120.0° |
N05 | C06 | H4 | 109.3° | 109.5° |
N05 | C06 | H5 | 109.3° | 109.5° |
N08 | C07 | S15 | 102.1° | 111.5° |
C07 | N08 | C09 | 109.4° | 117.8° |
C07 | S15 | C14 | 119.7° | 90.9° |
C10 | C09 | C14 | 121.4° | 118.5° |
C10 | C09 | N08 | 128.4° | 129.7° |
C09 | C10 | C11 | 119.0° | 120.4° |
C09 | C10 | H7 | 120.5° | 119.8° |
C14 | C09 | N08 | 110.3° | 111.8° |
C09 | C14 | C13 | 119.4° | 120.3° |
C09 | C14 | S15 | 98.5° | 108.0° |
C10 | C11 | C12 | 119.7° | 120.8° |
C11 | C10 | H7 | 120.5° | 119.8° |
C10 | C11 | H8 | 120.2° | 119.6° |
C11 | C12 | C13 | 122.0° | 120.1° |
C12 | C11 | H8 | 120.1° | 119.6° |
C11 | C12 | H9 | 119.0° | 120.0° |
C12 | C13 | C14 | 118.5° | 120.0° |
C13 | C12 | H9 | 119.0° | 120.0° |
C12 | C13 | H11 | 120.8° | 120.0° |
C13 | C14 | S15 | 142.1° | 131.8° |
C14 | C13 | H11 | 120.7° | 120.0° |
C17 | C16 | C18 | 60.0° | 60.0° |
C17 | C16 | N05 | 114.3° | 117.5° |
C16 | C17 | C18 | 60.0° | 60.0° |
C17 | C16 | H12 | 117.3° | 117.6° |
C16 | C17 | H13 | 120.0° | 117.5° |
C16 | C17 | H14 | 120.0° | 117.5° |
C18 | C16 | N05 | 116.1° | 117.4° |
C16 | C18 | C17 | 60.0° | 60.0° |
C18 | C16 | H12 | 117.3° | 117.5° |
C16 | C18 | H15 | 120.0° | 117.5° |
C16 | C18 | H16 | 120.0° | 117.5° |
N05 | C16 | H12 | 118.6° | 115.6° |
C18 | C17 | H13 | 120.0° | 117.5° |
C18 | C17 | H14 | 120.0° | 117.5° |
C17 | C18 | H15 | 120.0° | 117.5° |
C17 | C18 | H16 | 120.0° | 117.5° |
H1 | C01 | H2 | 120.0° | 120.0° |
H4 | C06 | H5 | 109.5° | 109.5° |
H13 | C17 | H14 | 109.5° | 115.5° |
H15 | C18 | H16 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | H3 | 180.0° | 179.9° |
C01 | C02 | C03 | N05 | 115.7° | 175.0° |
C01 | C02 | C03 | O04 | 63.1° | 5.1° |
C02 | C01 | H1 | H2 | 180.0° | 179.8° |
C02 | C03 | N05 | O04 | 178.9° | 179.9° |
C02 | C03 | N05 | C06 | 179.1° | 174.7° |
C02 | C03 | N05 | C16 | 1.6° | 5.2° |
C03 | C02 | C01 | H1 | 0.0° | 180.0° |
C03 | C02 | C01 | H2 | 180.0° | 0.2° |
C03 | N05 | C06 | C07 | 101.8° | 89.9° |
C03 | N05 | C06 | C16 | 179.2° | 179.9° |
C03 | N05 | C16 | C17 | 96.7° | 114.2° |
C03 | N05 | C16 | C18 | 163.8° | 177.2° |
N05 | C03 | C02 | H3 | 64.3° | 4.9° |
C03 | N05 | C06 | H4 | 138.1° | 30.0° |
C03 | N05 | C06 | H5 | 18.3° | 150.0° |
C03 | N05 | C16 | H12 | 48.2° | 31.6° |
O04 | C03 | N05 | C06 | 0.2° | 5.3° |
O04 | C03 | N05 | C16 | 179.5° | 174.7° |
O04 | C03 | C02 | H3 | 116.9° | 175.0° |
C07 | C06 | N05 | H4 | 120.1° | 120.0° |
C07 | C06 | N05 | H5 | 120.1° | 120.0° |
C06 | C07 | N08 | S15 | 178.9° | 179.7° |
C06 | C07 | N08 | C09 | 179.1° | 180.0° |
C06 | C07 | S15 | C14 | 178.4° | 180.0° |
C07 | C06 | N05 | C16 | 79.0° | 90.0° |
C07 | C06 | H4 | H5 | 119.7° | 120.0° |
N05 | C06 | C07 | N08 | 147.8° | 90.0° |
N05 | C06 | C07 | S15 | 33.6° | 90.3° |
C06 | N05 | C16 | C17 | 82.5° | 65.8° |
C06 | N05 | C16 | C18 | 15.4° | 2.8° |
N05 | C06 | H4 | H5 | 119.7° | 120.0° |
C06 | N05 | C16 | H12 | 132.7° | 148.5° |
C07 | N08 | C09 | C10 | 180.0° | 179.8° |
C07 | N08 | C09 | C14 | 0.7° | 0.2° |
N08 | C07 | S15 | C14 | 0.4° | 0.3° |
N08 | C07 | C06 | H4 | 92.1° | 150.0° |
N08 | C07 | C06 | H5 | 27.7° | 30.0° |
C07 | S15 | C14 | C09 | 0.8° | 0.2° |
S15 | C07 | N08 | C09 | 0.2° | 0.3° |
C07 | S15 | C14 | C13 | 179.5° | 179.8° |
S15 | C07 | C06 | H4 | 86.5° | 29.7° |
S15 | C07 | C06 | H5 | 153.7° | 149.7° |
C10 | C09 | C14 | N08 | 179.3° | 180.0° |
C09 | C10 | C11 | H7 | 180.0° | 179.9° |
C09 | C10 | C11 | C12 | 1.0° | 0.0° |
C10 | C09 | C14 | C13 | 0.0° | 0.1° |
C10 | C09 | C14 | S15 | 179.8° | 180.0° |
C09 | C10 | C11 | H8 | 179.0° | 179.9° |
C14 | C09 | C10 | C11 | 0.3° | 0.1° |
C09 | C14 | C13 | C12 | 0.5° | 0.0° |
C09 | C14 | C13 | S15 | 179.6° | 180.0° |
C14 | C09 | C10 | H7 | 179.7° | 180.0° |
C09 | C14 | C13 | H11 | 179.5° | 179.9° |
N08 | C09 | C10 | C11 | 179.5° | 179.9° |
N08 | C09 | C14 | C13 | 179.4° | 179.9° |
N08 | C09 | C14 | S15 | 0.9° | 0.0° |
N08 | C09 | C10 | H7 | 0.5° | 0.0° |
C10 | C11 | C12 | H8 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 1.5° | 0.0° |
C10 | C11 | C12 | H9 | 178.6° | 180.0° |
C11 | C12 | C13 | H9 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 1.2° | 0.0° |
C12 | C11 | C10 | H7 | 179.0° | 179.9° |
C11 | C12 | C13 | H11 | 178.8° | 179.9° |
C12 | C13 | C14 | H11 | 180.0° | 179.9° |
C12 | C13 | C14 | S15 | 179.9° | 180.0° |
C13 | C12 | C11 | H8 | 178.5° | 180.0° |
C14 | C13 | C12 | H9 | 178.8° | 180.0° |
S15 | C14 | C13 | H11 | 0.1° | 0.1° |
C17 | C16 | C18 | N05 | 104.2° | 107.5° |
C17 | C16 | C18 | H12 | 107.3° | 107.5° |
C17 | C16 | N05 | H12 | 144.9° | 145.7° |
C16 | C17 | C18 | H13 | 109.5° | 107.5° |
C16 | C17 | C18 | H14 | 109.4° | 107.5° |
C16 | C17 | H13 | H14 | 144.7° | 145.6° |
C17 | C16 | C18 | H15 | 109.5° | 107.5° |
C17 | C16 | C18 | H16 | 109.5° | 107.5° |
C18 | C16 | N05 | H12 | 148.1° | 145.7° |
C16 | C18 | H15 | H16 | 144.7° | 145.7° |
C16 | N05 | C06 | H4 | 41.1° | 150.0° |
C16 | N05 | C06 | H5 | 161.0° | 30.0° |
N05 | C16 | C17 | H13 | 2.2° | 0.1° |
N05 | C16 | C17 | H14 | 143.3° | 145.1° |
N05 | C16 | C18 | H15 | 146.3° | 145.0° |
N05 | C16 | C18 | H16 | 5.2° | 0.0° |
C18 | C17 | H13 | H14 | 144.8° | 145.7° |
C17 | C18 | H15 | H16 | 144.7° | 145.7° |
H1 | C01 | C02 | H3 | 180.0° | 0.1° |
H2 | C01 | C02 | H3 | 0.0° | 179.7° |
H7 | C10 | C11 | H8 | 1.0° | 0.0° |
H8 | C11 | C12 | H9 | 1.4° | 0.0° |
H9 | C12 | C13 | H11 | 1.2° | 0.1° |
H12 | C16 | C17 | H13 | 143.2° | 145.0° |
H12 | C16 | C17 | H14 | 2.1° | 0.0° |
H12 | C16 | C18 | H15 | 2.2° | 0.0° |
H12 | C16 | C18 | H16 | 143.2° | 145.0° |
H13 | C17 | C18 | H15 | 141.1° | 145.0° |
H13 | C17 | C18 | H16 | 0.0° | 0.0° |
H14 | C17 | C18 | H15 | 0.0° | 0.0° |
H14 | C17 | C18 | H16 | 141.1° | 145.0° |