8L2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
C9 | C8 | sing | 1.51Å | 1.51Å | |
C9 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | O7 | sing | 1.45Å | 1.44Å | |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
O7 | C5 | sing | 1.35Å | 1.36Å | |
O6 | C5 | doub | 1.21Å | 1.20Å | |
C5 | N4 | sing | 1.35Å | 1.34Å | |
N4 | C3 | sing | 1.47Å | 1.45Å | |
C3 | P2 | sing | 1.82Å | 1.81Å | |
O27 | P2 | doub | 1.48Å | 1.50Å | |
O30 | C28 | doub | 1.21Å | 1.33Å | |
O1 | P2 | sing | 1.61Å | 1.51Å | |
O29 | C28 | sing | 1.34Å | 1.20Å | |
P2 | N15 | sing | 1.68Å | 1.70Å | |
C28 | C24 | sing | 1.51Å | 1.52Å | |
N15 | C16 | sing | 1.47Å | 1.48Å | |
C24 | N23 | sing | 1.46Å | 1.45Å | |
C24 | C25 | sing | 1.53Å | 1.52Å | |
N23 | C21 | sing | 1.35Å | 1.37Å | |
C21 | O22 | doub | 1.21Å | 1.22Å | |
C21 | C16 | sing | 1.51Å | 1.53Å | |
C16 | C17 | sing | 1.53Å | 1.52Å | |
C25 | N26 | sing | 1.47Å | 1.44Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C20 | C18 | sing | 1.53Å | 1.53Å | |
C18 | C19 | sing | 1.53Å | 1.53Å | |
C3 | H1 | sing | 1.09Å | 1.10Å | |
C3 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C14 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
N23 | H17 | sing | 0.97Å | 1.00Å | |
C24 | H18 | sing | 1.09Å | 1.10Å | |
N26 | H19 | sing | 1.01Å | 1.00Å | |
N26 | H20 | sing | 1.01Å | 1.00Å | |
O1 | H22 | sing | 0.97Å | 0.95Å | |
N4 | H23 | sing | 0.97Å | 1.00Å | |
N15 | H24 | sing | 1.01Å | 1.00Å | |
C17 | H25 | sing | 1.09Å | 1.10Å | |
C17 | H26 | sing | 1.09Å | 1.10Å | |
C18 | H27 | sing | 1.09Å | 1.10Å | |
O29 | H28 | sing | 0.97Å | 0.95Å | |
C25 | H29 | sing | 1.09Å | 1.10Å | |
C25 | H30 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C11 | C12 | 118.4° | 120.0° |
C11 | C10 | C9 | 121.5° | 119.9° |
C11 | C10 | H5 | 119.3° | 120.0° |
C10 | C11 | H6 | 120.8° | 120.0° |
C11 | C12 | C13 | 121.2° | 120.0° |
C12 | C11 | H6 | 120.8° | 120.0° |
C11 | C12 | H7 | 119.4° | 120.0° |
C10 | C9 | C8 | 122.0° | 120.0° |
C10 | C9 | C14 | 118.9° | 120.0° |
C9 | C10 | H5 | 119.3° | 120.1° |
C12 | C13 | C14 | 119.2° | 120.0° |
C13 | C12 | H7 | 119.4° | 120.0° |
C12 | C13 | H8 | 120.4° | 120.0° |
C8 | C9 | C14 | 119.1° | 120.0° |
C9 | C8 | O7 | 111.8° | 109.5° |
C9 | C8 | H3 | 108.9° | 109.4° |
C9 | C8 | H4 | 108.9° | 109.4° |
C9 | C14 | C13 | 120.8° | 120.0° |
C9 | C14 | H9 | 119.6° | 120.0° |
C8 | O7 | C5 | 118.1° | 117.0° |
O7 | C8 | H3 | 108.9° | 109.5° |
O7 | C8 | H4 | 108.9° | 109.5° |
C14 | C13 | H8 | 120.4° | 120.0° |
C13 | C14 | H9 | 119.6° | 120.0° |
O7 | C5 | O6 | 124.7° | 120.0° |
O7 | C5 | N4 | 109.8° | 120.0° |
O6 | C5 | N4 | 125.6° | 120.0° |
C5 | N4 | C3 | 124.4° | 120.0° |
C5 | N4 | H23 | 117.8° | 120.0° |
N4 | C3 | P2 | 110.4° | 109.5° |
N4 | C3 | H1 | 109.2° | 109.5° |
N4 | C3 | H2 | 109.2° | 109.4° |
C3 | N4 | H23 | 117.8° | 120.0° |
C3 | P2 | O27 | 111.6° | 109.5° |
C3 | P2 | O1 | 108.6° | 109.5° |
C3 | P2 | N15 | 102.7° | 109.4° |
P2 | C3 | H1 | 109.2° | 109.5° |
P2 | C3 | H2 | 109.3° | 109.5° |
O27 | P2 | O1 | 112.2° | 109.5° |
O27 | P2 | N15 | 108.5° | 109.5° |
O30 | C28 | O29 | 123.3° | 120.0° |
O30 | C28 | C24 | 113.7° | 120.0° |
O1 | P2 | N15 | 113.0° | 109.5° |
P2 | O1 | H22 | 109.5° | 114.0° |
O29 | C28 | C24 | 123.0° | 120.0° |
C28 | O29 | H28 | 109.5° | 117.0° |
P2 | N15 | C16 | 117.1° | 111.0° |
P2 | N15 | H24 | 107.5° | 111.0° |
C28 | C24 | N23 | 107.9° | 109.5° |
C28 | C24 | C25 | 104.6° | 109.5° |
C28 | C24 | H18 | 109.8° | 109.4° |
N15 | C16 | C21 | 111.0° | 109.5° |
N15 | C16 | C17 | 107.4° | 109.4° |
N15 | C16 | H10 | 110.0° | 109.4° |
C16 | N15 | H24 | 107.5° | 111.0° |
N23 | C24 | C25 | 113.7° | 109.5° |
C24 | N23 | C21 | 125.2° | 120.0° |
C24 | N23 | H17 | 117.4° | 120.0° |
N23 | C24 | H18 | 110.8° | 109.5° |
C24 | C25 | N26 | 109.4° | 109.4° |
C25 | C24 | H18 | 109.8° | 109.5° |
C24 | C25 | H29 | 109.5° | 109.5° |
C24 | C25 | H30 | 109.5° | 109.5° |
N23 | C21 | O22 | 122.5° | 120.0° |
N23 | C21 | C16 | 114.5° | 120.0° |
C21 | N23 | H17 | 117.4° | 120.0° |
O22 | C21 | C16 | 122.9° | 120.0° |
C21 | C16 | C17 | 109.7° | 109.5° |
C21 | C16 | H10 | 109.3° | 109.5° |
C16 | C17 | C18 | 115.7° | 109.5° |
C17 | C16 | H10 | 109.5° | 109.5° |
C16 | C17 | H25 | 107.9° | 109.5° |
C16 | C17 | H26 | 107.9° | 109.5° |
C25 | N26 | H19 | 109.5° | 111.1° |
C25 | N26 | H20 | 109.4° | 111.0° |
N26 | C25 | H29 | 109.5° | 109.5° |
N26 | C25 | H30 | 109.5° | 109.5° |
C17 | C18 | C20 | 110.5° | 109.5° |
C17 | C18 | C19 | 111.0° | 109.4° |
C18 | C17 | H25 | 107.9° | 109.5° |
C18 | C17 | H26 | 107.9° | 109.5° |
C17 | C18 | H27 | 107.4° | 109.5° |
C20 | C18 | C19 | 112.8° | 109.5° |
C18 | C20 | H14 | 109.5° | 109.5° |
C18 | C20 | H15 | 109.4° | 109.5° |
C18 | C20 | H16 | 109.5° | 109.5° |
C20 | C18 | H27 | 107.5° | 109.5° |
C18 | C19 | H11 | 109.5° | 109.5° |
C18 | C19 | H12 | 109.5° | 109.5° |
C18 | C19 | H13 | 109.5° | 109.5° |
C19 | C18 | H27 | 107.5° | 109.4° |
H1 | C3 | H2 | 109.5° | 109.5° |
H3 | C8 | H4 | 109.5° | 109.5° |
H11 | C19 | H12 | 109.4° | 109.5° |
H11 | C19 | H13 | 109.5° | 109.4° |
H12 | C19 | H13 | 109.5° | 109.5° |
H14 | C20 | H15 | 109.5° | 109.5° |
H14 | C20 | H16 | 109.4° | 109.5° |
H15 | C20 | H16 | 109.5° | 109.4° |
H19 | N26 | H20 | 109.5° | 111.0° |
H25 | C17 | H26 | 109.5° | 109.4° |
H29 | C25 | H30 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C11 | C12 | H6 | 180.0° | 180.0° |
C11 | C10 | C9 | H5 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.4° | 0.0° |
C11 | C10 | C9 | C8 | 179.7° | 180.0° |
C11 | C10 | C9 | C14 | 1.9° | 0.3° |
C10 | C11 | C12 | H7 | 179.7° | 179.9° |
C12 | C11 | C10 | C9 | 0.4° | 0.1° |
C11 | C12 | C13 | H7 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.4° | 0.2° |
C12 | C11 | C10 | H5 | 179.5° | 180.0° |
C11 | C12 | C13 | H8 | 179.6° | 180.0° |
C10 | C9 | C8 | C14 | 177.8° | 179.7° |
C10 | C9 | C8 | O7 | 114.4° | 89.7° |
C10 | C9 | C14 | C13 | 2.7° | 0.5° |
C10 | C9 | C8 | H3 | 125.2° | 30.3° |
C10 | C9 | C8 | H4 | 5.9° | 150.3° |
C9 | C10 | C11 | H6 | 179.6° | 180.0° |
C10 | C9 | C14 | H9 | 177.3° | 179.7° |
C12 | C13 | C14 | C9 | 1.9° | 0.5° |
C12 | C13 | C14 | H8 | 180.0° | 179.8° |
C13 | C12 | C11 | H6 | 179.6° | 180.0° |
C12 | C13 | C14 | H9 | 178.1° | 179.8° |
C9 | C8 | O7 | H3 | 120.3° | 120.0° |
C9 | C8 | O7 | H4 | 120.4° | 120.0° |
C8 | C9 | C14 | C13 | 179.5° | 179.8° |
C9 | C8 | O7 | C5 | 111.8° | 180.0° |
C9 | C8 | H3 | H4 | 118.9° | 120.0° |
C8 | C9 | C10 | H5 | 0.3° | 0.0° |
C8 | C9 | C14 | H9 | 0.5° | 0.0° |
C14 | C9 | C8 | O7 | 63.4° | 90.0° |
C9 | C14 | C13 | H9 | 180.0° | 179.8° |
C14 | C9 | C8 | H3 | 57.0° | 150.0° |
C14 | C9 | C8 | H4 | 176.3° | 30.0° |
C14 | C9 | C10 | H5 | 178.1° | 179.7° |
C9 | C14 | C13 | H8 | 178.1° | 179.7° |
C8 | O7 | C5 | O6 | 11.0° | 0.0° |
C8 | O7 | C5 | N4 | 168.2° | 180.0° |
O7 | C8 | H3 | H4 | 118.9° | 120.0° |
C14 | C13 | C12 | H7 | 179.6° | 179.9° |
O7 | C5 | O6 | N4 | 179.2° | 180.0° |
O7 | C5 | N4 | C3 | 176.6° | 180.0° |
C5 | O7 | C8 | H3 | 8.5° | 60.0° |
C5 | O7 | C8 | H4 | 127.8° | 60.0° |
O7 | C5 | N4 | H23 | 3.5° | 0.0° |
O6 | C5 | N4 | C3 | 4.2° | 0.0° |
O6 | C5 | N4 | H23 | 175.8° | 180.0° |
C5 | N4 | C3 | H23 | 180.0° | 180.0° |
C5 | N4 | C3 | P2 | 145.3° | 95.0° |
C5 | N4 | C3 | H1 | 94.6° | 25.1° |
C5 | N4 | C3 | H2 | 25.1° | 145.1° |
N4 | C3 | P2 | H1 | 120.1° | 120.0° |
N4 | C3 | P2 | H2 | 120.1° | 119.9° |
N4 | C3 | P2 | O27 | 83.0° | 60.0° |
N4 | C3 | P2 | O1 | 41.1° | 60.0° |
N4 | C3 | P2 | N15 | 160.9° | 180.0° |
N4 | C3 | H1 | H2 | 119.6° | 120.0° |
C3 | P2 | O27 | O1 | 122.1° | 120.0° |
C3 | P2 | O27 | N15 | 112.4° | 120.0° |
C3 | P2 | O1 | N15 | 113.2° | 120.0° |
C3 | P2 | N15 | C16 | 145.1° | 175.3° |
P2 | C3 | H1 | H2 | 119.6° | 120.0° |
C3 | P2 | O1 | H22 | 123.8° | 64.9° |
P2 | C3 | N4 | H23 | 34.8° | 85.0° |
C3 | P2 | N15 | H24 | 93.8° | 51.4° |
O27 | P2 | O1 | N15 | 123.0° | 120.0° |
O27 | P2 | N15 | C16 | 26.9° | 64.7° |
O27 | P2 | C3 | H1 | 156.8° | 60.0° |
O27 | P2 | C3 | H2 | 37.1° | 179.9° |
O27 | P2 | O1 | H22 | 0.0° | 175.1° |
O27 | P2 | N15 | H24 | 148.0° | 171.4° |
O30 | C28 | O29 | C24 | 179.4° | 180.0° |
O30 | C28 | C24 | N23 | 163.5° | 0.0° |
O30 | C28 | C24 | C25 | 75.2° | 120.0° |
O30 | C28 | C24 | H18 | 42.6° | 120.0° |
O30 | C28 | O29 | H28 | 0.0° | 0.1° |
O1 | P2 | N15 | C16 | 98.1° | 55.3° |
O1 | P2 | C3 | H1 | 79.0° | 180.0° |
O1 | P2 | C3 | H2 | 161.2° | 59.9° |
O1 | P2 | N15 | H24 | 23.0° | 68.6° |
O29 | C28 | C24 | N23 | 16.0° | 180.0° |
O29 | C28 | C24 | C25 | 105.4° | 60.0° |
O29 | C28 | C24 | H18 | 136.8° | 60.0° |
P2 | N15 | C16 | H24 | 121.1° | 124.0° |
P2 | N15 | C16 | C21 | 88.1° | 145.0° |
P2 | N15 | C16 | C17 | 152.0° | 95.0° |
N15 | P2 | C3 | H1 | 40.8° | 60.0° |
N15 | P2 | C3 | H2 | 78.9° | 60.1° |
P2 | N15 | C16 | H10 | 33.0° | 24.9° |
N15 | P2 | O1 | H22 | 123.0° | 55.1° |
C28 | C24 | N23 | C25 | 115.6° | 120.0° |
C28 | C24 | N23 | H18 | 120.2° | 120.0° |
C28 | C24 | C25 | H18 | 117.8° | 120.0° |
C28 | C24 | N23 | C21 | 133.1° | 85.0° |
C28 | C24 | C25 | N26 | 176.2° | 175.0° |
C28 | C24 | N23 | H17 | 46.9° | 95.0° |
C24 | C28 | O29 | H28 | 179.4° | 180.0° |
C28 | C24 | C25 | H29 | 63.8° | 55.0° |
C28 | C24 | C25 | H30 | 56.2° | 65.0° |
N15 | C16 | C21 | N23 | 30.2° | 166.3° |
N15 | C16 | C21 | O22 | 153.0° | 13.6° |
N15 | C16 | C21 | C17 | 118.5° | 120.0° |
N15 | C16 | C21 | H10 | 121.5° | 120.0° |
N15 | C16 | C17 | H10 | 119.4° | 119.9° |
N15 | C16 | C17 | C18 | 177.3° | 174.1° |
N15 | C16 | C17 | H25 | 56.4° | 54.1° |
N15 | C16 | C17 | H26 | 61.8° | 65.9° |
N23 | C24 | C25 | H18 | 124.7° | 120.0° |
C24 | N23 | C21 | H17 | 180.0° | 180.0° |
C24 | N23 | C21 | O22 | 1.1° | 4.9° |
C24 | N23 | C21 | C16 | 178.0° | 175.1° |
N23 | C24 | C25 | N26 | 66.4° | 55.0° |
N23 | C24 | C25 | H29 | 53.6° | 65.0° |
N23 | C24 | C25 | H30 | 173.6° | 175.0° |
C25 | C24 | N23 | C21 | 111.3° | 155.0° |
C24 | C25 | N26 | H29 | 120.0° | 120.0° |
C24 | C25 | N26 | H30 | 120.0° | 120.0° |
C25 | C24 | N23 | H17 | 68.7° | 25.0° |
C24 | C25 | N26 | H19 | 180.0° | 56.0° |
C24 | C25 | N26 | H20 | 60.0° | 180.0° |
C24 | C25 | H29 | H30 | 120.0° | 120.0° |
N23 | C21 | O22 | C16 | 176.6° | 179.9° |
N23 | C21 | C16 | C17 | 88.3° | 73.7° |
N23 | C21 | C16 | H10 | 151.7° | 46.3° |
C21 | N23 | C24 | H18 | 12.9° | 35.0° |
O22 | C21 | C16 | C17 | 88.5° | 106.4° |
O22 | C21 | C16 | H10 | 31.5° | 133.6° |
O22 | C21 | N23 | H17 | 178.9° | 175.1° |
C21 | C16 | C17 | H10 | 119.9° | 120.1° |
C21 | C16 | C17 | C18 | 62.0° | 65.9° |
C16 | C21 | N23 | H17 | 2.0° | 4.9° |
C21 | C16 | N15 | H24 | 150.9° | 91.1° |
C21 | C16 | C17 | H25 | 177.1° | 174.1° |
C21 | C16 | C17 | H26 | 58.9° | 54.1° |
C16 | C17 | C18 | H25 | 120.9° | 120.0° |
C16 | C17 | C18 | H26 | 120.9° | 120.0° |
C16 | C17 | C18 | C20 | 70.4° | 173.3° |
C16 | C17 | C18 | C19 | 163.7° | 66.7° |
C17 | C16 | N15 | H24 | 31.0° | 28.9° |
C16 | C17 | H25 | H26 | 117.2° | 120.0° |
C16 | C17 | C18 | H27 | 46.5° | 53.2° |
N26 | C25 | C24 | H18 | 58.4° | 65.0° |
C25 | N26 | H19 | H20 | 120.0° | 124.0° |
N26 | C25 | H29 | H30 | 120.0° | 120.0° |
C17 | C18 | C20 | C19 | 124.8° | 120.0° |
C17 | C18 | C20 | H27 | 116.9° | 120.0° |
C17 | C18 | C19 | H27 | 117.2° | 120.0° |
C18 | C17 | C16 | H10 | 57.9° | 54.1° |
C17 | C18 | C19 | H11 | 180.0° | 174.7° |
C17 | C18 | C19 | H12 | 60.0° | 65.3° |
C17 | C18 | C19 | H13 | 60.0° | 54.7° |
C17 | C18 | C20 | H14 | 180.0° | 60.0° |
C17 | C18 | C20 | H15 | 60.0° | 180.0° |
C17 | C18 | C20 | H16 | 60.0° | 60.0° |
C18 | C17 | H25 | H26 | 117.2° | 120.0° |
C20 | C18 | C19 | H27 | 118.3° | 120.0° |
C20 | C18 | C19 | H11 | 55.4° | 54.7° |
C20 | C18 | C19 | H12 | 64.5° | 174.7° |
C20 | C18 | C19 | H13 | 175.5° | 65.3° |
C18 | C20 | H14 | H15 | 120.0° | 120.0° |
C18 | C20 | H14 | H16 | 120.0° | 120.0° |
C18 | C20 | H15 | H16 | 120.0° | 120.0° |
C20 | C18 | C17 | H25 | 50.5° | 66.7° |
C20 | C18 | C17 | H26 | 168.7° | 53.3° |
C18 | C19 | H11 | H12 | 120.0° | 120.1° |
C18 | C19 | H11 | H13 | 120.0° | 120.0° |
C18 | C19 | H12 | H13 | 120.0° | 120.0° |
C19 | C18 | C20 | H14 | 55.2° | 180.0° |
C19 | C18 | C20 | H15 | 175.2° | 60.0° |
C19 | C18 | C20 | H16 | 64.8° | 59.9° |
C19 | C18 | C17 | H25 | 75.3° | 53.3° |
C19 | C18 | C17 | H26 | 42.8° | 173.3° |
H1 | C3 | N4 | H23 | 85.4° | 155.0° |
H2 | C3 | N4 | H23 | 154.9° | 35.0° |
H5 | C10 | C11 | H6 | 0.4° | 0.0° |
H6 | C11 | C12 | H7 | 0.4° | 0.1° |
H7 | C12 | C13 | H8 | 0.4° | 0.1° |
H8 | C13 | C14 | H9 | 1.9° | 0.1° |
H10 | C16 | N15 | H24 | 88.1° | 148.9° |
H10 | C16 | C17 | H25 | 63.0° | 65.9° |
H10 | C16 | C17 | H26 | 178.8° | 174.2° |
H11 | C19 | H12 | H13 | 120.0° | 119.9° |
H11 | C19 | C18 | H27 | 62.8° | 65.4° |
H12 | C19 | C18 | H27 | 177.2° | 54.7° |
H13 | C19 | C18 | H27 | 57.2° | 174.7° |
H14 | C20 | H15 | H16 | 120.0° | 120.0° |
H14 | C20 | C18 | H27 | 63.1° | 60.0° |
H15 | C20 | C18 | H27 | 57.0° | 60.0° |
H16 | C20 | C18 | H27 | 177.0° | 179.9° |
H17 | N23 | C24 | H18 | 167.1° | 145.0° |
H18 | C24 | C25 | H29 | 178.4° | 175.0° |
H18 | C24 | C25 | H30 | 61.6° | 55.0° |
H19 | N26 | C25 | H29 | 60.0° | 64.0° |
H19 | N26 | C25 | H30 | 60.0° | 176.0° |
H20 | N26 | C25 | H29 | 180.0° | 60.0° |
H20 | N26 | C25 | H30 | 60.0° | 60.0° |
H25 | C17 | C18 | H27 | 167.5° | 173.2° |
H26 | C17 | C18 | H27 | 74.4° | 66.8° |