6DX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C08 | C07 | sing | 1.53Å | 1.55Å | |
C08 | N09 | sing | 1.47Å | 1.28Å | |
C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | N12 | sing | 1.40Å | 1.47Å | |
C07 | C06 | sing | 1.53Å | 1.54Å | |
C10 | N09 | sing | 1.47Å | 1.39Å | |
C10 | C11 | sing | 1.53Å | 1.53Å | |
N09 | C14 | sing | 1.47Å | 1.39Å | |
C14 | C13 | sing | 1.53Å | 1.53Å | |
C11 | N12 | sing | 1.47Å | 1.37Å | |
N12 | C13 | sing | 1.47Å | 1.37Å | |
C06 | N05 | sing | 1.47Å | 1.45Å | |
N05 | C04 | sing | 1.38Å | 1.42Å | |
C04 | N21 | doub | 1.32Å | 1.33Å | Aromatic |
C04 | N03 | sing | 1.34Å | 1.37Å | Aromatic |
N21 | C22 | sing | 1.34Å | 1.38Å | Aromatic |
N03 | C02 | doub | 1.32Å | 1.35Å | Aromatic |
C22 | N23 | doub | 1.32Å | 1.38Å | Aromatic |
C22 | N26 | sing | 1.37Å | 1.33Å | Aromatic |
C02 | N26 | sing | 1.36Å | 1.37Å | Aromatic |
C02 | N01 | sing | 1.37Å | 1.43Å | |
N23 | C24 | sing | 1.34Å | 1.35Å | Aromatic |
N26 | N25 | sing | 1.40Å | 1.37Å | Aromatic |
C24 | N25 | doub | 1.32Å | 1.36Å | Aromatic |
C24 | C27 | sing | 1.48Å | 1.53Å | |
C27 | C28 | doub | 1.36Å | 1.40Å | Aromatic |
C27 | O31 | sing | 1.35Å | 1.36Å | Aromatic |
C28 | C29 | sing | 1.41Å | 1.41Å | Aromatic |
O31 | C30 | sing | 1.34Å | 1.37Å | Aromatic |
C29 | C30 | doub | 1.35Å | 1.39Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.08Å | 1.08Å | |
C20 | H6 | sing | 1.08Å | 1.08Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H8 | sing | 1.08Å | 1.08Å | |
C16 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
N01 | H14 | sing | 0.97Å | 1.00Å | |
N01 | H15 | sing | 0.97Å | 1.00Å | |
N05 | H16 | sing | 0.97Å | 1.00Å | |
C06 | H17 | sing | 1.09Å | 1.10Å | |
C06 | H18 | sing | 1.09Å | 1.10Å | |
C07 | H19 | sing | 1.09Å | 1.10Å | |
C07 | H20 | sing | 1.09Å | 1.10Å | |
C08 | H21 | sing | 1.09Å | 1.10Å | |
C08 | H22 | sing | 1.09Å | 1.10Å | |
C28 | H24 | sing | 1.08Å | 1.08Å | |
C29 | H25 | sing | 1.08Å | 1.08Å | |
C30 | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | C18 | C19 | 120.0° | 120.1° |
C18 | C17 | C16 | 120.0° | 120.1° |
C18 | C17 | H5 | 120.0° | 119.9° |
C17 | C18 | H7 | 120.0° | 119.9° |
C18 | C19 | C20 | 120.1° | 120.1° |
C19 | C18 | H7 | 120.0° | 119.9° |
C18 | C19 | H8 | 120.0° | 120.0° |
C17 | C16 | C15 | 120.3° | 119.9° |
C16 | C17 | H5 | 120.0° | 120.0° |
C17 | C16 | H9 | 119.9° | 120.1° |
C19 | C20 | C15 | 120.0° | 119.9° |
C19 | C20 | H6 | 120.0° | 120.0° |
C20 | C19 | H8 | 119.9° | 120.0° |
C16 | C15 | C20 | 119.7° | 119.8° |
C16 | C15 | N12 | 120.2° | 120.1° |
C15 | C16 | H9 | 119.9° | 120.0° |
C07 | C08 | N09 | 112.3° | 109.5° |
C08 | C07 | C06 | 111.4° | 109.5° |
C08 | C07 | H19 | 109.0° | 109.5° |
C08 | C07 | H20 | 109.0° | 109.5° |
C07 | C08 | H21 | 108.7° | 109.5° |
C07 | C08 | H22 | 108.7° | 109.4° |
C08 | N09 | C10 | 108.3° | 111.0° |
C08 | N09 | C14 | 112.1° | 111.0° |
N09 | C08 | H21 | 108.8° | 109.5° |
N09 | C08 | H22 | 108.8° | 109.5° |
C20 | C15 | N12 | 120.1° | 120.1° |
C15 | C20 | H6 | 120.0° | 120.0° |
C15 | N12 | C11 | 119.0° | 111.0° |
C15 | N12 | C13 | 120.3° | 111.0° |
C07 | C06 | N05 | 109.4° | 109.5° |
C07 | C06 | H17 | 109.5° | 109.4° |
C07 | C06 | H18 | 109.5° | 109.4° |
C06 | C07 | H19 | 109.0° | 109.5° |
C06 | C07 | H20 | 109.0° | 109.5° |
N09 | C10 | C11 | 114.3° | 109.4° |
C10 | N09 | C14 | 115.7° | 110.9° |
N09 | C10 | H1 | 108.2° | 109.5° |
N09 | C10 | H2 | 108.3° | 109.5° |
C10 | C11 | N12 | 110.6° | 109.4° |
C11 | C10 | H1 | 108.3° | 109.5° |
C11 | C10 | H2 | 108.3° | 109.5° |
C10 | C11 | H12 | 109.2° | 109.5° |
C10 | C11 | H13 | 109.2° | 109.5° |
N09 | C14 | C13 | 114.8° | 109.4° |
N09 | C14 | H10 | 108.1° | 109.4° |
N09 | C14 | H11 | 108.1° | 109.5° |
C14 | C13 | N12 | 112.8° | 109.3° |
C14 | C13 | H3 | 108.6° | 109.5° |
C14 | C13 | H4 | 108.6° | 109.5° |
C13 | C14 | H10 | 108.1° | 109.5° |
C13 | C14 | H11 | 108.1° | 109.5° |
C11 | N12 | C13 | 110.8° | 110.9° |
N12 | C11 | H12 | 109.2° | 109.5° |
N12 | C11 | H13 | 109.2° | 109.5° |
N12 | C13 | H3 | 108.6° | 109.5° |
N12 | C13 | H4 | 108.6° | 109.5° |
C06 | N05 | C04 | 119.5° | 120.0° |
C06 | N05 | H16 | 106.9° | 120.0° |
N05 | C06 | H17 | 109.5° | 109.4° |
N05 | C06 | H18 | 109.5° | 109.5° |
N05 | C04 | N21 | 119.0° | 119.4° |
N05 | C04 | N03 | 120.4° | 119.4° |
C04 | N05 | H16 | 106.9° | 120.1° |
N21 | C04 | N03 | 120.5° | 121.2° |
C04 | N21 | C22 | 119.3° | 120.1° |
C04 | N03 | C02 | 120.2° | 120.6° |
N21 | C22 | N23 | 131.6° | 133.3° |
N21 | C22 | N26 | 120.4° | 119.1° |
N03 | C02 | N26 | 119.3° | 119.4° |
N03 | C02 | N01 | 121.4° | 120.3° |
N23 | C22 | N26 | 108.0° | 107.6° |
C22 | N23 | C24 | 107.1° | 109.6° |
C22 | N26 | C02 | 120.4° | 119.5° |
C22 | N26 | N25 | 109.0° | 106.5° |
N26 | C02 | N01 | 119.3° | 120.3° |
C02 | N26 | N25 | 130.6° | 134.0° |
C02 | N01 | H14 | 109.5° | 120.0° |
C02 | N01 | H15 | 109.5° | 120.0° |
N23 | C24 | N25 | 108.9° | 109.4° |
N23 | C24 | C27 | 125.8° | 125.3° |
N26 | N25 | C24 | 106.9° | 107.0° |
N25 | C24 | C27 | 125.3° | 125.3° |
C24 | C27 | C28 | 126.7° | 125.9° |
C24 | C27 | O31 | 125.1° | 126.0° |
C28 | C27 | O31 | 108.2° | 108.1° |
C27 | C28 | C29 | 106.8° | 106.8° |
C27 | C28 | H24 | 126.6° | 126.7° |
C27 | O31 | C30 | 109.6° | 109.5° |
C28 | C29 | C30 | 107.5° | 107.0° |
C29 | C28 | H24 | 126.6° | 126.6° |
C28 | C29 | H25 | 126.2° | 126.5° |
O31 | C30 | C29 | 107.8° | 108.6° |
O31 | C30 | H26 | 126.1° | 125.7° |
C30 | C29 | H25 | 126.3° | 126.4° |
C29 | C30 | H26 | 126.1° | 125.7° |
H1 | C10 | H2 | 109.5° | 109.5° |
H3 | C13 | H4 | 109.5° | 109.6° |
H10 | C14 | H11 | 109.5° | 109.5° |
H12 | C11 | H13 | 109.5° | 109.5° |
H14 | N01 | H15 | 109.4° | 120.0° |
H17 | C06 | H18 | 109.5° | 109.5° |
H19 | C07 | H20 | 109.5° | 109.4° |
H21 | C08 | H22 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C17 | C18 | C19 | H7 | 180.0° | 179.7° |
C18 | C17 | C16 | H5 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.0° | 0.3° |
C18 | C17 | C16 | C15 | 0.1° | 0.1° |
C17 | C18 | C19 | H8 | 180.0° | 179.8° |
C18 | C17 | C16 | H9 | 179.9° | 180.0° |
C19 | C18 | C17 | C16 | 0.0° | 0.2° |
C18 | C19 | C20 | H8 | 180.0° | 180.0° |
C18 | C19 | C20 | C15 | 0.1° | 0.0° |
C19 | C18 | C17 | H5 | 180.0° | 179.7° |
C18 | C19 | C20 | H6 | 180.0° | 179.9° |
C17 | C16 | C15 | H9 | 180.0° | 179.9° |
C17 | C16 | C15 | C20 | 0.1° | 0.4° |
C17 | C16 | C15 | N12 | 179.9° | 180.0° |
C16 | C17 | C18 | H7 | 180.0° | 179.9° |
C19 | C20 | C15 | C16 | 0.1° | 0.4° |
C19 | C20 | C15 | H6 | 180.0° | 179.9° |
C19 | C20 | C15 | N12 | 179.9° | 180.0° |
C20 | C19 | C18 | H7 | 180.0° | 179.9° |
C16 | C15 | C20 | N12 | 179.8° | 179.6° |
C16 | C15 | N12 | C11 | 104.3° | 0.3° |
C16 | C15 | N12 | C13 | 38.3° | 123.5° |
C15 | C16 | C17 | H5 | 179.9° | 179.9° |
C16 | C15 | C20 | H6 | 179.9° | 179.8° |
C07 | C08 | N09 | H21 | 120.4° | 120.0° |
C07 | C08 | N09 | H22 | 120.4° | 120.0° |
C08 | C07 | C06 | H19 | 120.3° | 120.0° |
C08 | C07 | C06 | H20 | 120.3° | 120.1° |
C07 | C08 | N09 | C10 | 165.1° | 170.0° |
C07 | C08 | N09 | C14 | 66.1° | 66.2° |
C08 | C07 | C06 | N05 | 164.3° | 180.0° |
C08 | C07 | C06 | H17 | 75.7° | 60.0° |
C08 | C07 | C06 | H18 | 44.2° | 60.0° |
C08 | C07 | H19 | H20 | 119.1° | 120.0° |
C07 | C08 | H21 | H22 | 118.7° | 119.9° |
N09 | C08 | C07 | C06 | 50.1° | 180.0° |
C08 | N09 | C10 | C14 | 126.7° | 123.8° |
C08 | N09 | C10 | C11 | 165.7° | 64.5° |
C08 | N09 | C14 | C13 | 159.7° | 64.5° |
C08 | N09 | C10 | H1 | 45.0° | 175.5° |
C08 | N09 | C10 | H2 | 73.6° | 55.5° |
C08 | N09 | C14 | H10 | 79.5° | 55.5° |
C08 | N09 | C14 | H11 | 39.0° | 175.5° |
N09 | C08 | C07 | H19 | 170.4° | 60.0° |
N09 | C08 | C07 | H20 | 70.2° | 60.0° |
N09 | C08 | H21 | H22 | 118.8° | 120.0° |
C20 | C15 | N12 | C11 | 75.5° | 179.9° |
C20 | C15 | N12 | C13 | 141.9° | 56.1° |
C15 | C20 | C19 | H8 | 179.9° | 179.9° |
C20 | C15 | C16 | H9 | 179.9° | 179.7° |
C15 | N12 | C11 | C10 | 85.1° | 176.8° |
C15 | N12 | C13 | C14 | 88.0° | 176.8° |
C15 | N12 | C11 | C13 | 145.9° | 123.9° |
C15 | N12 | C13 | H3 | 151.5° | 56.8° |
C15 | N12 | C13 | H4 | 32.5° | 63.3° |
N12 | C15 | C20 | H6 | 0.1° | 0.2° |
N12 | C15 | C16 | H9 | 0.1° | 0.1° |
C15 | N12 | C11 | H12 | 35.1° | 63.2° |
C15 | N12 | C11 | H13 | 154.7° | 56.8° |
C07 | C06 | N05 | H17 | 120.0° | 119.9° |
C07 | C06 | N05 | H18 | 120.0° | 120.0° |
C07 | C06 | N05 | C04 | 87.5° | 180.0° |
C07 | C06 | N05 | H16 | 151.1° | 0.1° |
C07 | C06 | H17 | H18 | 120.0° | 120.0° |
C06 | C07 | H19 | H20 | 119.1° | 120.0° |
C06 | C07 | C08 | H21 | 170.5° | 60.0° |
C06 | C07 | C08 | H22 | 70.3° | 59.9° |
N09 | C10 | C11 | H1 | 120.7° | 120.0° |
N09 | C10 | C11 | H2 | 120.7° | 120.0° |
C10 | N09 | C14 | C13 | 35.0° | 59.3° |
N09 | C10 | C11 | N12 | 51.8° | 58.4° |
N09 | C10 | H1 | H2 | 117.8° | 120.1° |
C10 | N09 | C14 | H10 | 155.7° | 179.3° |
C10 | N09 | C14 | H11 | 85.8° | 60.7° |
N09 | C10 | C11 | H12 | 172.0° | 61.6° |
N09 | C10 | C11 | H13 | 68.4° | 178.3° |
C10 | N09 | C08 | H21 | 74.4° | 70.0° |
C10 | N09 | C08 | H22 | 44.7° | 50.0° |
C11 | C10 | N09 | C14 | 39.0° | 59.3° |
C10 | C11 | N12 | H12 | 120.2° | 120.0° |
C10 | C11 | N12 | H13 | 120.2° | 120.0° |
C10 | C11 | N12 | C13 | 60.8° | 59.3° |
C11 | C10 | H1 | H2 | 117.8° | 120.0° |
C10 | C11 | H12 | H13 | 119.4° | 120.1° |
N09 | C14 | C13 | H10 | 120.8° | 119.9° |
N09 | C14 | C13 | H11 | 120.8° | 120.0° |
N09 | C14 | C13 | N12 | 43.9° | 58.4° |
C14 | N09 | C10 | H1 | 81.7° | 60.7° |
C14 | N09 | C10 | H2 | 159.7° | 179.3° |
N09 | C14 | C13 | H3 | 76.6° | 178.3° |
N09 | C14 | C13 | H4 | 164.4° | 61.5° |
N09 | C14 | H10 | H11 | 117.6° | 120.0° |
C14 | N09 | C08 | H21 | 54.3° | 53.8° |
C14 | N09 | C08 | H22 | 173.5° | 173.7° |
C14 | C13 | N12 | C11 | 57.3° | 59.3° |
C14 | C13 | N12 | H3 | 120.5° | 119.9° |
C14 | C13 | N12 | H4 | 120.5° | 119.9° |
C14 | C13 | H3 | H4 | 118.5° | 120.1° |
C13 | C14 | H10 | H11 | 117.6° | 120.1° |
N12 | C11 | C10 | H1 | 68.9° | 61.6° |
N12 | C11 | C10 | H2 | 172.5° | 178.4° |
C11 | N12 | C13 | H3 | 63.2° | 179.3° |
C11 | N12 | C13 | H4 | 177.8° | 60.6° |
N12 | C11 | H12 | H13 | 119.5° | 120.0° |
N12 | C13 | H3 | H4 | 118.5° | 120.1° |
N12 | C13 | C14 | H10 | 164.7° | 178.3° |
N12 | C13 | C14 | H11 | 76.9° | 61.7° |
C13 | N12 | C11 | H12 | 179.1° | 60.6° |
C13 | N12 | C11 | H13 | 59.4° | 179.3° |
C06 | N05 | C04 | H16 | 121.4° | 179.9° |
C06 | N05 | C04 | N21 | 179.3° | 179.9° |
C06 | N05 | C04 | N03 | 1.2° | 0.1° |
N05 | C06 | H17 | H18 | 120.1° | 120.1° |
N05 | C06 | C07 | H19 | 44.0° | 60.0° |
N05 | C06 | C07 | H20 | 75.4° | 59.9° |
N05 | C04 | N21 | N03 | 179.5° | 179.8° |
N05 | C04 | N21 | C22 | 179.8° | 179.9° |
N05 | C04 | N03 | C02 | 179.9° | 179.7° |
C04 | N05 | C06 | H17 | 32.5° | 60.1° |
C04 | N05 | C06 | H18 | 152.5° | 60.0° |
N21 | C04 | N03 | C02 | 0.4° | 0.0° |
C04 | N21 | C22 | N23 | 179.9° | 179.9° |
C04 | N21 | C22 | N26 | 0.1° | 0.2° |
N21 | C04 | N05 | H16 | 57.9° | 0.0° |
N03 | C04 | N21 | C22 | 0.3° | 0.2° |
C04 | N03 | C02 | N26 | 0.3° | 0.1° |
C04 | N03 | C02 | N01 | 179.9° | 179.9° |
N03 | C04 | N05 | H16 | 122.6° | 179.8° |
N21 | C22 | N23 | N26 | 179.9° | 179.8° |
N21 | C22 | N26 | C02 | 0.1° | 0.2° |
N21 | C22 | N23 | C24 | 179.7° | 179.8° |
N21 | C22 | N26 | N25 | 180.0° | 179.8° |
N03 | C02 | N26 | C22 | 0.1° | 0.0° |
N03 | C02 | N26 | N01 | 179.8° | 180.0° |
N03 | C02 | N26 | N25 | 179.9° | 179.9° |
N03 | C02 | N01 | H14 | 0.0° | 179.9° |
N03 | C02 | N01 | H15 | 120.0° | 0.0° |
N23 | C22 | N26 | C02 | 180.0° | 180.0° |
N23 | C22 | N26 | N25 | 0.1° | 0.1° |
C22 | N23 | C24 | N25 | 0.4° | 0.0° |
C22 | N23 | C24 | C27 | 179.3° | 180.0° |
C22 | N26 | C02 | N25 | 179.9° | 179.9° |
C22 | N26 | C02 | N01 | 179.9° | 180.0° |
N26 | C22 | N23 | C24 | 0.2° | 0.1° |
C22 | N26 | N25 | C24 | 0.3° | 0.1° |
C02 | N26 | N25 | C24 | 179.8° | 180.0° |
N26 | C02 | N01 | H14 | 179.9° | 0.1° |
N26 | C02 | N01 | H15 | 60.2° | 180.0° |
N01 | C02 | N26 | N25 | 0.0° | 0.1° |
C02 | N01 | H14 | H15 | 120.0° | 179.9° |
N23 | C24 | N25 | N26 | 0.4° | 0.0° |
N23 | C24 | N25 | C27 | 178.9° | 180.0° |
N23 | C24 | C27 | C28 | 17.1° | 0.0° |
N23 | C24 | C27 | O31 | 162.0° | 179.8° |
N26 | N25 | C24 | C27 | 179.4° | 180.0° |
N25 | C24 | C27 | C28 | 164.2° | 180.0° |
N25 | C24 | C27 | O31 | 16.8° | 0.3° |
C24 | C27 | C28 | O31 | 179.2° | 179.8° |
C24 | C27 | C28 | C29 | 179.5° | 180.0° |
C24 | C27 | O31 | C30 | 179.5° | 179.8° |
C24 | C27 | C28 | H24 | 0.5° | 0.0° |
C27 | C28 | C29 | H24 | 180.0° | 180.0° |
C28 | C27 | O31 | C30 | 0.3° | 0.4° |
C27 | C28 | C29 | C30 | 0.2° | 0.0° |
C27 | C28 | C29 | H25 | 179.8° | 180.0° |
O31 | C27 | C28 | C29 | 0.3° | 0.2° |
C27 | O31 | C30 | C29 | 0.2° | 0.4° |
O31 | C27 | C28 | H24 | 179.7° | 179.8° |
C27 | O31 | C30 | H26 | 179.8° | 179.8° |
C28 | C29 | C30 | O31 | 0.0° | 0.2° |
C28 | C29 | C30 | H25 | 180.0° | 180.0° |
C28 | C29 | C30 | H26 | 180.0° | 180.0° |
O31 | C30 | C29 | H26 | 180.0° | 179.8° |
O31 | C30 | C29 | H25 | 180.0° | 179.8° |
C30 | C29 | C28 | H24 | 179.8° | 180.0° |
H1 | C10 | C11 | H12 | 51.3° | 178.4° |
H1 | C10 | C11 | H13 | 170.9° | 58.4° |
H2 | C10 | C11 | H12 | 67.3° | 58.5° |
H2 | C10 | C11 | H13 | 52.3° | 61.6° |
H3 | C13 | C14 | H10 | 44.2° | 61.7° |
H3 | C13 | C14 | H11 | 162.6° | 58.3° |
H4 | C13 | C14 | H10 | 74.8° | 58.4° |
H4 | C13 | C14 | H11 | 43.6° | 178.4° |
H5 | C17 | C18 | H7 | 0.0° | 0.0° |
H5 | C17 | C16 | H9 | 0.1° | 0.1° |
H6 | C20 | C19 | H8 | 0.1° | 0.1° |
H7 | C18 | C19 | H8 | 0.0° | 0.1° |
H16 | N05 | C06 | H17 | 88.9° | 120.0° |
H16 | N05 | C06 | H18 | 31.1° | 119.9° |
H17 | C06 | C07 | H19 | 164.0° | 179.9° |
H17 | C06 | C07 | H20 | 44.6° | 60.0° |
H18 | C06 | C07 | H19 | 76.0° | 60.0° |
H18 | C06 | C07 | H20 | 164.5° | 179.9° |
H19 | C07 | C08 | H21 | 69.2° | 180.0° |
H19 | C07 | C08 | H22 | 50.0° | 60.1° |
H20 | C07 | C08 | H21 | 50.2° | 60.0° |
H20 | C07 | C08 | H22 | 169.4° | 180.0° |
H24 | C28 | C29 | H25 | 0.1° | 0.0° |
H25 | C29 | C30 | H26 | 0.1° | 0.0° |