8VL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
BR1 | C02 | sing | 1.89Å | 1.89Å | |
C28 | C29 | doub | 1.36Å | 1.37Å | Aromatic |
C28 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
C29 | C30 | sing | 1.41Å | 1.42Å | Aromatic |
C27 | C26 | doub | 1.36Å | 1.36Å | Aromatic |
C30 | C02 | doub | 1.41Å | 1.42Å | Aromatic |
C30 | C25 | sing | 1.42Å | 1.42Å | Aromatic |
C02 | C03 | sing | 1.36Å | 1.36Å | Aromatic |
C26 | C25 | sing | 1.41Å | 1.42Å | Aromatic |
C25 | C05 | doub | 1.40Å | 1.43Å | Aromatic |
C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
O22 | C20 | doub | 1.21Å | 1.25Å | |
C05 | C04 | sing | 1.36Å | 1.37Å | Aromatic |
C05 | C06 | sing | 1.51Å | 1.53Å | |
C20 | C19 | sing | 1.51Å | 1.52Å | |
C20 | O21 | sing | 1.34Å | 1.25Å | |
C19 | C18 | sing | 1.53Å | 1.52Å | |
C06 | C24 | sing | 1.53Å | 1.53Å | |
C06 | C07 | sing | 1.51Å | 1.53Å | |
C18 | C17 | sing | 1.53Å | 1.52Å | |
N08 | C07 | sing | 1.35Å | 1.35Å | |
N08 | C09 | sing | 1.40Å | 1.41Å | |
C07 | O23 | doub | 1.21Å | 1.22Å | |
C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C09 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.51Å | 1.51Å | |
C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.43Å | 1.44Å | |
C11 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | N13 | trip | 1.14Å | 1.14Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C24 | H5 | sing | 1.09Å | 1.10Å | |
C24 | H6 | sing | 1.09Å | 1.10Å | |
C24 | H7 | sing | 1.09Å | 1.10Å | |
C26 | H8 | sing | 1.08Å | 1.08Å | |
C28 | H9 | sing | 1.08Å | 1.08Å | |
C03 | H10 | sing | 1.08Å | 1.08Å | |
C04 | H11 | sing | 1.08Å | 1.08Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.08Å | 1.08Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C27 | H18 | sing | 1.08Å | 1.08Å | |
C29 | H19 | sing | 1.08Å | 1.08Å | |
N08 | H20 | sing | 0.97Å | 1.00Å | |
O21 | H21 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
BR1 | C02 | C30 | 119.8° | 120.2° |
BR1 | C02 | C03 | 118.2° | 120.2° |
C29 | C28 | C27 | 120.5° | 121.0° |
C28 | C29 | C30 | 121.2° | 119.7° |
C29 | C28 | H9 | 119.8° | 119.5° |
C28 | C29 | H19 | 119.4° | 120.2° |
C28 | C27 | C26 | 120.5° | 121.0° |
C27 | C28 | H9 | 119.7° | 119.5° |
C28 | C27 | H18 | 119.8° | 119.5° |
C29 | C30 | C02 | 123.9° | 121.3° |
C29 | C30 | C25 | 118.6° | 119.3° |
C30 | C29 | H19 | 119.4° | 120.1° |
C27 | C26 | C25 | 121.6° | 119.6° |
C27 | C26 | H8 | 119.2° | 120.3° |
C26 | C27 | H18 | 119.8° | 119.5° |
C02 | C30 | C25 | 117.5° | 119.3° |
C30 | C02 | C03 | 122.0° | 119.6° |
C30 | C25 | C26 | 117.6° | 119.4° |
C30 | C25 | C05 | 119.6° | 119.3° |
C02 | C03 | C04 | 120.1° | 121.0° |
C02 | C03 | H10 | 119.9° | 119.5° |
C26 | C25 | C05 | 122.8° | 121.3° |
C25 | C26 | H8 | 119.2° | 120.1° |
C25 | C05 | C04 | 119.1° | 119.7° |
C25 | C05 | C06 | 119.9° | 120.2° |
C03 | C04 | C05 | 121.7° | 121.0° |
C04 | C03 | H10 | 119.9° | 119.5° |
C03 | C04 | H11 | 119.1° | 119.5° |
O22 | C20 | C19 | 118.1° | 120.0° |
O22 | C20 | O21 | 124.3° | 120.0° |
C04 | C05 | C06 | 121.0° | 120.1° |
C05 | C04 | H11 | 119.2° | 119.5° |
C05 | C06 | C24 | 112.6° | 109.5° |
C05 | C06 | C07 | 110.0° | 109.5° |
C05 | C06 | H12 | 107.7° | 109.4° |
C19 | C20 | O21 | 117.6° | 120.1° |
C20 | C19 | C18 | 113.5° | 109.5° |
C20 | C19 | H16 | 108.4° | 109.4° |
C20 | C19 | H17 | 108.5° | 109.4° |
C20 | O21 | H21 | 109.5° | 117.1° |
C19 | C18 | C17 | 114.9° | 109.5° |
C19 | C18 | H14 | 108.1° | 109.5° |
C19 | C18 | H15 | 108.1° | 109.5° |
C18 | C19 | H16 | 108.5° | 109.5° |
C18 | C19 | H17 | 108.5° | 109.5° |
C24 | C06 | C07 | 111.0° | 109.5° |
C06 | C24 | H5 | 109.5° | 109.5° |
C06 | C24 | H6 | 109.4° | 109.5° |
C06 | C24 | H7 | 109.5° | 109.5° |
C24 | C06 | H12 | 107.6° | 109.5° |
C06 | C07 | N08 | 114.8° | 120.0° |
C06 | C07 | O23 | 121.5° | 120.0° |
C07 | C06 | H12 | 107.7° | 109.5° |
C18 | C17 | C16 | 113.3° | 109.5° |
C18 | C17 | H3 | 108.5° | 109.4° |
C18 | C17 | H4 | 108.5° | 109.5° |
C17 | C18 | H14 | 108.1° | 109.5° |
C17 | C18 | H15 | 108.1° | 109.5° |
C07 | N08 | C09 | 124.2° | 120.0° |
N08 | C07 | O23 | 123.6° | 120.0° |
C07 | N08 | H20 | 117.9° | 120.0° |
N08 | C09 | C10 | 122.1° | 120.0° |
N08 | C09 | C16 | 116.5° | 120.0° |
C09 | N08 | H20 | 117.9° | 120.0° |
C10 | C09 | C16 | 121.4° | 120.0° |
C09 | C10 | C11 | 119.1° | 119.7° |
C09 | C10 | H1 | 120.4° | 120.1° |
C09 | C16 | C17 | 121.9° | 119.9° |
C09 | C16 | C15 | 118.2° | 120.3° |
C17 | C16 | C15 | 119.9° | 119.8° |
C16 | C17 | H3 | 108.5° | 109.5° |
C16 | C17 | H4 | 108.5° | 109.5° |
C10 | C11 | C12 | 119.6° | 120.1° |
C10 | C11 | C14 | 120.1° | 119.8° |
C11 | C10 | H1 | 120.5° | 120.2° |
C16 | C15 | C14 | 121.1° | 120.2° |
C16 | C15 | H2 | 119.5° | 119.9° |
C12 | C11 | C14 | 120.3° | 120.1° |
C11 | C12 | N13 | 178.2° | 179.9° |
C11 | C14 | C15 | 120.1° | 120.0° |
C11 | C14 | H13 | 119.9° | 120.0° |
C14 | C15 | H2 | 119.4° | 119.9° |
C15 | C14 | H13 | 119.9° | 120.0° |
H3 | C17 | H4 | 109.5° | 109.5° |
H5 | C24 | H6 | 109.5° | 109.5° |
H5 | C24 | H7 | 109.4° | 109.4° |
H6 | C24 | H7 | 109.5° | 109.5° |
H14 | C18 | H15 | 109.5° | 109.5° |
H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
BR1 | C02 | C30 | C29 | 3.1° | 0.1° |
BR1 | C02 | C30 | C03 | 177.3° | 180.0° |
BR1 | C02 | C30 | C25 | 177.2° | 179.5° |
BR1 | C02 | C03 | C04 | 176.5° | 180.0° |
BR1 | C02 | C03 | H10 | 3.5° | 0.0° |
C29 | C28 | C27 | H9 | 180.0° | 179.1° |
C28 | C29 | C30 | H19 | 180.0° | 179.1° |
C29 | C28 | C27 | C26 | 0.3° | 0.6° |
C28 | C29 | C30 | C02 | 179.0° | 180.0° |
C28 | C29 | C30 | C25 | 0.6° | 0.6° |
C29 | C28 | C27 | H18 | 179.6° | 179.4° |
C27 | C28 | C29 | C30 | 0.3° | 0.9° |
C28 | C27 | C26 | H18 | 180.0° | 179.9° |
C28 | C27 | C26 | C25 | 0.6° | 0.0° |
C28 | C27 | C26 | H8 | 179.4° | 179.7° |
C27 | C28 | C29 | H19 | 179.7° | 180.0° |
C29 | C30 | C02 | C25 | 179.7° | 179.5° |
C29 | C30 | C02 | C03 | 179.6° | 180.0° |
C29 | C30 | C25 | C26 | 0.3° | 0.0° |
C29 | C30 | C25 | C05 | 179.8° | 180.0° |
C30 | C29 | C28 | H9 | 179.7° | 180.0° |
C27 | C26 | C25 | C30 | 0.3° | 0.3° |
C27 | C26 | C25 | H8 | 180.0° | 179.8° |
C27 | C26 | C25 | C05 | 179.2° | 179.8° |
C26 | C27 | C28 | H9 | 179.7° | 179.7° |
C02 | C30 | C25 | C26 | 179.3° | 179.5° |
C02 | C30 | C25 | C05 | 0.1° | 0.5° |
C30 | C02 | C03 | C04 | 0.8° | 0.0° |
C30 | C02 | C03 | H10 | 179.2° | 180.0° |
C02 | C30 | C29 | H19 | 1.0° | 0.9° |
C25 | C30 | C02 | C03 | 0.1° | 0.5° |
C30 | C25 | C26 | C05 | 179.4° | 180.0° |
C30 | C25 | C05 | C04 | 0.4° | 0.0° |
C30 | C25 | C05 | C06 | 177.2° | 179.4° |
C30 | C25 | C26 | H8 | 179.7° | 180.0° |
C25 | C30 | C29 | H19 | 179.4° | 179.7° |
C02 | C03 | C04 | H10 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 1.3° | 0.5° |
C02 | C03 | C04 | H11 | 178.7° | 180.0° |
C26 | C25 | C05 | C04 | 179.8° | 180.0° |
C26 | C25 | C05 | C06 | 2.3° | 0.6° |
C25 | C26 | C27 | H18 | 179.3° | 180.0° |
C25 | C05 | C04 | C03 | 1.2° | 0.6° |
C25 | C05 | C04 | C06 | 177.5° | 179.4° |
C25 | C05 | C06 | C24 | 82.3° | 114.7° |
C25 | C05 | C06 | C07 | 153.2° | 125.3° |
C05 | C25 | C26 | H8 | 0.8° | 0.0° |
C25 | C05 | C04 | H11 | 178.9° | 179.9° |
C25 | C05 | C06 | H12 | 36.1° | 5.3° |
C03 | C04 | C05 | H11 | 180.0° | 179.5° |
C03 | C04 | C05 | C06 | 176.4° | 179.9° |
O22 | C20 | C19 | O21 | 179.7° | 179.9° |
O22 | C20 | C19 | C18 | 86.6° | 0.1° |
O22 | C20 | C19 | H16 | 34.0° | 120.0° |
O22 | C20 | C19 | H17 | 152.8° | 120.0° |
O22 | C20 | O21 | H21 | 0.0° | 0.1° |
C04 | C05 | C06 | C24 | 95.2° | 64.7° |
C04 | C05 | C06 | C07 | 29.2° | 55.3° |
C05 | C04 | C03 | H10 | 178.6° | 179.5° |
C04 | C05 | C06 | H12 | 146.4° | 175.4° |
C05 | C06 | C24 | C07 | 123.9° | 120.0° |
C05 | C06 | C24 | H12 | 118.5° | 120.0° |
C05 | C06 | C07 | H12 | 117.1° | 120.0° |
C05 | C06 | C07 | N08 | 69.0° | 180.0° |
C05 | C06 | C07 | O23 | 114.8° | 0.0° |
C05 | C06 | C24 | H5 | 180.0° | 180.0° |
C05 | C06 | C24 | H6 | 60.0° | 60.0° |
C05 | C06 | C24 | H7 | 60.0° | 60.0° |
C06 | C05 | C04 | H11 | 3.6° | 0.5° |
C20 | C19 | C18 | H16 | 120.6° | 120.0° |
C20 | C19 | C18 | H17 | 120.6° | 120.0° |
C20 | C19 | C18 | C17 | 61.9° | 180.0° |
C20 | C19 | C18 | H14 | 58.9° | 60.0° |
C20 | C19 | C18 | H15 | 177.3° | 60.0° |
C20 | C19 | H16 | H17 | 118.2° | 120.0° |
C19 | C20 | O21 | H21 | 179.7° | 180.0° |
O21 | C20 | C19 | C18 | 93.1° | 180.0° |
O21 | C20 | C19 | H16 | 146.4° | 60.0° |
O21 | C20 | C19 | H17 | 27.6° | 59.9° |
C19 | C18 | C17 | H14 | 120.8° | 120.0° |
C19 | C18 | C17 | H15 | 120.8° | 120.0° |
C19 | C18 | C17 | C16 | 167.3° | 180.0° |
C19 | C18 | C17 | H3 | 72.1° | 60.0° |
C19 | C18 | C17 | H4 | 46.7° | 60.0° |
C19 | C18 | H14 | H15 | 117.5° | 120.0° |
C18 | C19 | H16 | H17 | 118.2° | 120.0° |
C24 | C06 | C07 | H12 | 117.6° | 120.0° |
C24 | C06 | C07 | N08 | 165.7° | 60.0° |
C24 | C06 | C07 | O23 | 10.5° | 120.0° |
C06 | C24 | H5 | H6 | 120.0° | 120.0° |
C06 | C24 | H5 | H7 | 120.0° | 120.0° |
C06 | C24 | H6 | H7 | 120.0° | 120.0° |
C06 | C07 | N08 | O23 | 176.2° | 180.0° |
C06 | C07 | N08 | C09 | 174.2° | 176.1° |
C07 | C06 | C24 | H5 | 56.1° | 60.0° |
C07 | C06 | C24 | H6 | 176.1° | 180.0° |
C07 | C06 | C24 | H7 | 63.9° | 60.0° |
C06 | C07 | N08 | H20 | 5.8° | 3.9° |
C18 | C17 | C16 | C09 | 97.4° | 85.0° |
C18 | C17 | C16 | H3 | 120.6° | 120.0° |
C18 | C17 | C16 | H4 | 120.6° | 120.0° |
C18 | C17 | C16 | C15 | 82.0° | 95.5° |
C18 | C17 | H3 | H4 | 118.3° | 120.0° |
C17 | C18 | H14 | H15 | 117.5° | 120.0° |
C17 | C18 | C19 | H16 | 177.5° | 60.0° |
C17 | C18 | C19 | H17 | 58.7° | 60.0° |
C07 | N08 | C09 | H20 | 180.0° | 180.0° |
C07 | N08 | C09 | C10 | 70.5° | 25.6° |
C07 | N08 | C09 | C16 | 106.8° | 154.4° |
N08 | C07 | C06 | H12 | 48.2° | 60.0° |
C09 | N08 | C07 | O23 | 1.9° | 3.9° |
N08 | C09 | C10 | C16 | 177.2° | 180.0° |
N08 | C09 | C16 | C17 | 4.2° | 0.0° |
N08 | C09 | C10 | C11 | 176.3° | 180.0° |
N08 | C09 | C16 | C15 | 176.4° | 179.5° |
N08 | C09 | C10 | H1 | 3.7° | 0.3° |
O23 | C07 | C06 | H12 | 128.1° | 120.0° |
O23 | C07 | N08 | H20 | 178.1° | 176.1° |
C10 | C09 | C16 | C17 | 178.4° | 180.0° |
C09 | C10 | C11 | H1 | 180.0° | 179.8° |
C10 | C09 | C16 | C15 | 1.0° | 0.5° |
C09 | C10 | C11 | C12 | 179.5° | 179.8° |
C09 | C10 | C11 | C14 | 0.2° | 0.2° |
C10 | C09 | N08 | H20 | 109.5° | 154.5° |
C09 | C16 | C17 | C15 | 179.4° | 179.5° |
C16 | C09 | C10 | C11 | 0.9° | 0.0° |
C09 | C16 | C15 | C14 | 0.5° | 0.7° |
C16 | C09 | C10 | H1 | 179.1° | 179.8° |
C09 | C16 | C15 | H2 | 179.5° | 179.8° |
C09 | C16 | C17 | H3 | 142.1° | 155.0° |
C09 | C16 | C17 | H4 | 23.2° | 35.0° |
C16 | C09 | N08 | H20 | 73.2° | 25.6° |
C17 | C16 | C15 | C14 | 178.9° | 179.8° |
C17 | C16 | C15 | H2 | 1.1° | 0.3° |
C16 | C17 | H3 | H4 | 118.3° | 120.0° |
C16 | C17 | C18 | H14 | 46.5° | 60.0° |
C16 | C17 | C18 | H15 | 71.9° | 60.0° |
C10 | C11 | C12 | C14 | 179.7° | 180.0° |
C10 | C11 | C14 | C15 | 0.3° | 0.0° |
C10 | C11 | C12 | N13 | 176.8° | 7.4° |
C10 | C11 | C14 | H13 | 179.7° | 179.5° |
C16 | C15 | C14 | C11 | 0.1° | 0.5° |
C16 | C15 | C14 | H2 | 180.0° | 179.5° |
C15 | C16 | C17 | H3 | 38.5° | 24.5° |
C15 | C16 | C17 | H4 | 157.4° | 144.5° |
C16 | C15 | C14 | H13 | 179.9° | 180.0° |
C12 | C11 | C14 | C15 | 180.0° | 180.0° |
C12 | C11 | C10 | H1 | 0.5° | 0.0° |
C12 | C11 | C14 | H13 | 0.0° | 0.6° |
C11 | C14 | C15 | H13 | 180.0° | 179.4° |
C14 | C11 | C12 | N13 | 2.9° | 172.6° |
C14 | C11 | C10 | H1 | 179.8° | 180.0° |
C11 | C14 | C15 | H2 | 179.9° | 180.0° |
H2 | C15 | C14 | H13 | 0.1° | 0.5° |
H3 | C17 | C18 | H14 | 167.1° | 180.0° |
H3 | C17 | C18 | H15 | 48.6° | 60.0° |
H4 | C17 | C18 | H14 | 74.1° | 60.0° |
H4 | C17 | C18 | H15 | 167.5° | 180.0° |
H5 | C24 | H6 | H7 | 120.0° | 120.0° |
H5 | C24 | C06 | H12 | 61.5° | 60.1° |
H6 | C24 | C06 | H12 | 58.5° | 60.0° |
H7 | C24 | C06 | H12 | 178.5° | 180.0° |
H8 | C26 | C27 | H18 | 0.7° | 0.2° |
H9 | C28 | C27 | H18 | 0.3° | 0.4° |
H9 | C28 | C29 | H19 | 0.3° | 0.9° |
H10 | C03 | C04 | H11 | 1.3° | 0.1° |
H14 | C18 | C19 | H16 | 61.7° | 60.0° |
H14 | C18 | C19 | H17 | 179.5° | 180.0° |
H15 | C18 | C19 | H16 | 56.7° | NaN° |
H15 | C18 | C19 | H17 | 62.1° | 60.0° |