3LN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N28 | C27 | doub | 1.32Å | 1.33Å | Aromatic |
N28 | C29 | sing | 1.32Å | 1.33Å | Aromatic |
C27 | N26 | sing | 1.32Å | 1.32Å | Aromatic |
C29 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
N26 | C25 | doub | 1.32Å | 1.32Å | Aromatic |
C15 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | C1 | sing | 1.48Å | 1.39Å | |
N21 | C19 | sing | 1.37Å | 1.32Å | |
C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
C19 | N20 | doub | 1.30Å | 1.33Å | |
C19 | O18 | sing | 1.35Å | 1.36Å | |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
N20 | C10 | sing | 1.47Å | 1.48Å | |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
O18 | C17 | sing | 1.44Å | 1.46Å | |
C5 | C10 | sing | 1.50Å | 1.55Å | |
C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C17 | sing | 1.54Å | 1.53Å | |
C10 | C9 | sing | 1.50Å | 1.52Å | |
C4 | O7 | sing | 1.35Å | 1.36Å | |
C9 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
O7 | C8 | sing | 1.35Å | 1.36Å | |
C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
C8 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
C13 | O16 | sing | 1.36Å | 1.37Å | |
C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C30 | C23 | sing | 1.53Å | 1.52Å | |
O16 | C22 | sing | 1.43Å | 1.39Å | |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C23 | C31 | sing | 1.53Å | 1.53Å | |
C23 | C24 | sing | 1.53Å | 1.54Å | |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C11 | H3 | sing | 1.08Å | 1.08Å | |
C12 | H4 | sing | 1.08Å | 1.08Å | |
C3 | H5 | sing | 1.08Å | 1.08Å | |
C25 | H6 | sing | 1.08Å | 1.08Å | |
C27 | H7 | sing | 1.08Å | 1.08Å | |
C29 | H8 | sing | 1.08Å | 1.08Å | |
C2 | H9 | sing | 1.08Å | 1.08Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C30 | H12 | sing | 1.09Å | 1.10Å | |
C30 | H13 | sing | 1.09Å | 1.10Å | |
C30 | H14 | sing | 1.09Å | 1.10Å | |
C31 | H15 | sing | 1.09Å | 1.10Å | |
C31 | H16 | sing | 1.09Å | 1.10Å | |
C31 | H17 | sing | 1.09Å | 1.10Å | |
C24 | H18 | sing | 1.09Å | 1.10Å | |
C24 | H19 | sing | 1.09Å | 1.10Å | |
C24 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
N21 | H23 | sing | 0.97Å | 1.00Å | |
N21 | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C27 | N28 | C29 | 121.8° | 120.9° |
N28 | C27 | N26 | 120.9° | 122.0° |
N28 | C27 | H7 | 119.6° | 119.0° |
N28 | C29 | C15 | 118.7° | 119.0° |
N28 | C29 | H8 | 120.7° | 120.5° |
C27 | N26 | C25 | 121.0° | 120.9° |
N26 | C27 | H7 | 119.6° | 119.0° |
C29 | C15 | C25 | 117.8° | 118.1° |
C29 | C15 | C1 | 122.2° | 120.9° |
C15 | C29 | H8 | 120.6° | 120.5° |
N26 | C25 | C15 | 119.9° | 119.0° |
N26 | C25 | H6 | 120.1° | 120.5° |
C25 | C15 | C1 | 119.9° | 121.0° |
C15 | C25 | H6 | 120.0° | 120.5° |
C15 | C1 | C6 | 120.1° | 120.1° |
C15 | C1 | C2 | 120.4° | 120.2° |
N21 | C19 | N20 | 124.1° | 123.1° |
N21 | C19 | O18 | 122.2° | 123.1° |
C19 | N21 | H23 | 120.0° | 120.0° |
C19 | N21 | H24 | 120.0° | 120.0° |
C6 | C1 | C2 | 119.5° | 119.7° |
C1 | C6 | C5 | 121.1° | 120.2° |
C1 | C6 | H2 | 119.4° | 119.9° |
C1 | C2 | C3 | 119.6° | 119.9° |
C1 | C2 | H9 | 120.2° | 120.0° |
N20 | C19 | O18 | 113.8° | 113.8° |
C19 | N20 | C10 | 109.1° | 108.2° |
C19 | O18 | C17 | 108.2° | 107.8° |
C6 | C5 | C10 | 120.3° | 119.7° |
C6 | C5 | C4 | 118.8° | 119.9° |
C5 | C6 | H2 | 119.4° | 119.9° |
N20 | C10 | C5 | 111.3° | 110.8° |
N20 | C10 | C17 | 103.3° | 102.6° |
N20 | C10 | C9 | 107.5° | 110.9° |
C2 | C3 | C4 | 120.7° | 120.3° |
C2 | C3 | H5 | 119.6° | 119.9° |
C3 | C2 | H9 | 120.2° | 120.1° |
O18 | C17 | C10 | 105.0° | 101.2° |
O18 | C17 | H21 | 110.6° | 111.0° |
O18 | C17 | H22 | 110.6° | 111.1° |
C10 | C5 | C4 | 120.9° | 120.4° |
C5 | C10 | C17 | 111.7° | 110.2° |
C5 | C10 | C9 | 111.5° | 111.6° |
C5 | C4 | C3 | 120.3° | 119.9° |
C5 | C4 | O7 | 122.9° | 120.9° |
C3 | C4 | O7 | 116.8° | 119.2° |
C4 | C3 | H5 | 119.6° | 119.8° |
C17 | C10 | C9 | 111.1° | 110.3° |
C10 | C17 | H21 | 110.6° | 111.1° |
C10 | C17 | H22 | 110.6° | 111.1° |
C10 | C9 | C14 | 120.6° | 119.7° |
C10 | C9 | C8 | 119.6° | 120.4° |
C4 | O7 | C8 | 119.6° | 120.6° |
C14 | C9 | C8 | 119.8° | 119.9° |
C9 | C14 | C13 | 119.7° | 120.2° |
C9 | C14 | H1 | 120.2° | 119.9° |
C9 | C8 | O7 | 125.1° | 120.9° |
C9 | C8 | C11 | 119.7° | 119.8° |
O7 | C8 | C11 | 115.2° | 119.3° |
C14 | C13 | O16 | 126.0° | 120.0° |
C14 | C13 | C12 | 119.4° | 120.0° |
C13 | C14 | H1 | 120.2° | 119.9° |
C8 | C11 | C12 | 121.1° | 120.2° |
C8 | C11 | H3 | 119.5° | 119.9° |
O16 | C13 | C12 | 114.6° | 120.0° |
C13 | O16 | C22 | 117.5° | 117.0° |
C13 | C12 | C11 | 120.4° | 119.9° |
C13 | C12 | H4 | 119.8° | 120.1° |
C12 | C11 | H3 | 119.4° | 119.9° |
C11 | C12 | H4 | 119.8° | 120.0° |
C30 | C23 | C22 | 106.8° | 109.5° |
C30 | C23 | C31 | 112.9° | 109.5° |
C30 | C23 | C24 | 109.3° | 109.5° |
C23 | C30 | H12 | 109.5° | 109.5° |
C23 | C30 | H13 | 109.5° | 109.5° |
C23 | C30 | H14 | 109.5° | 109.5° |
O16 | C22 | C23 | 107.1° | 109.5° |
O16 | C22 | H10 | 110.1° | 109.5° |
O16 | C22 | H11 | 110.1° | 109.4° |
C22 | C23 | C31 | 106.5° | 109.5° |
C22 | C23 | C24 | 113.0° | 109.5° |
C23 | C22 | H10 | 110.1° | 109.5° |
C23 | C22 | H11 | 110.0° | 109.4° |
C31 | C23 | C24 | 108.5° | 109.5° |
C23 | C31 | H15 | 109.5° | 109.4° |
C23 | C31 | H16 | 109.5° | 109.5° |
C23 | C31 | H17 | 109.5° | 109.5° |
C23 | C24 | H18 | 109.5° | 109.5° |
C23 | C24 | H19 | 109.5° | 109.5° |
C23 | C24 | H20 | 109.5° | 109.5° |
H10 | C22 | H11 | 109.5° | 109.5° |
H12 | C30 | H13 | 109.5° | 109.5° |
H12 | C30 | H14 | 109.4° | 109.5° |
H13 | C30 | H14 | 109.4° | 109.4° |
H15 | C31 | H16 | 109.5° | 109.5° |
H15 | C31 | H17 | 109.5° | 109.4° |
H16 | C31 | H17 | 109.5° | 109.5° |
H18 | C24 | H19 | 109.5° | 109.5° |
H18 | C24 | H20 | 109.5° | 109.4° |
H19 | C24 | H20 | 109.4° | 109.4° |
H21 | C17 | H22 | 109.4° | 111.0° |
H23 | N21 | H24 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N28 | C27 | N26 | H7 | 180.0° | 180.0° |
C27 | N28 | C29 | C15 | 0.9° | 0.2° |
N28 | C27 | N26 | C25 | 0.5° | 0.0° |
C27 | N28 | C29 | H8 | 179.1° | 180.0° |
C29 | N28 | C27 | N26 | 0.1° | 0.1° |
N28 | C29 | C15 | H8 | 180.0° | 179.8° |
N28 | C29 | C15 | C25 | 1.2° | 0.5° |
N28 | C29 | C15 | C1 | 178.2° | 180.0° |
C29 | N28 | C27 | H7 | 179.9° | 180.0° |
C27 | N26 | C25 | C15 | 0.1° | 0.3° |
C27 | N26 | C25 | H6 | 179.9° | 180.0° |
C29 | C15 | C25 | N26 | 0.7° | 0.5° |
C29 | C15 | C25 | C1 | 177.1° | 179.5° |
C29 | C15 | C1 | C6 | 47.9° | 180.0° |
C29 | C15 | C1 | C2 | 134.4° | 0.2° |
C29 | C15 | C25 | H6 | 179.3° | 179.8° |
N26 | C25 | C15 | H6 | 180.0° | 179.8° |
N26 | C25 | C15 | C1 | 177.7° | 180.0° |
C25 | N26 | C27 | H7 | 179.5° | 180.0° |
C25 | C15 | C1 | C6 | 129.0° | 0.5° |
C25 | C15 | C1 | C2 | 48.7° | 179.3° |
C25 | C15 | C29 | H8 | 178.8° | 179.7° |
C15 | C1 | C6 | C2 | 177.7° | 179.8° |
C15 | C1 | C6 | C5 | 178.2° | 180.0° |
C15 | C1 | C2 | C3 | 178.7° | 180.0° |
C15 | C1 | C6 | H2 | 1.8° | 0.1° |
C1 | C15 | C25 | H6 | 2.3° | 0.3° |
C1 | C15 | C29 | H8 | 1.8° | 0.2° |
C15 | C1 | C2 | H9 | 1.3° | 0.0° |
N21 | C19 | N20 | O18 | 179.7° | 179.9° |
N21 | C19 | N20 | C10 | 178.7° | 179.6° |
N21 | C19 | O18 | C17 | 174.4° | 163.1° |
C19 | N21 | H23 | H24 | 180.0° | 179.9° |
C1 | C6 | C5 | H2 | 180.0° | 179.9° |
C6 | C1 | C2 | C3 | 1.1° | 0.1° |
C1 | C6 | C5 | C10 | 178.9° | 180.0° |
C1 | C6 | C5 | C4 | 0.4° | 0.0° |
C6 | C1 | C2 | H9 | 178.9° | 179.8° |
C2 | C1 | C6 | C5 | 0.5° | 0.2° |
C1 | C2 | C3 | H9 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.7° | 0.0° |
C2 | C1 | C6 | H2 | 179.5° | 179.8° |
C1 | C2 | C3 | H5 | 179.3° | 180.0° |
N20 | C19 | O18 | C17 | 5.9° | 17.0° |
C19 | N20 | C10 | C5 | 116.9° | 132.4° |
C19 | N20 | C10 | C17 | 3.1° | 14.8° |
C19 | N20 | C10 | C9 | 120.6° | 103.1° |
N20 | C19 | N21 | H23 | 0.0° | 0.1° |
N20 | C19 | N21 | H24 | 180.0° | 180.0° |
O18 | C19 | N20 | C10 | 1.6° | 0.5° |
C19 | O18 | C17 | C10 | 7.4° | 24.3° |
C19 | O18 | C17 | H21 | 111.9° | 93.7° |
C19 | O18 | C17 | H22 | 126.7° | 142.2° |
O18 | C19 | N21 | H23 | 179.7° | 180.0° |
O18 | C19 | N21 | H24 | 0.3° | 0.1° |
C6 | C5 | C10 | N20 | 55.7° | 38.8° |
C6 | C5 | C10 | C4 | 178.5° | 180.0° |
C6 | C5 | C4 | C3 | 0.7° | 0.2° |
C6 | C5 | C10 | C17 | 59.2° | 74.1° |
C6 | C5 | C10 | C9 | 175.7° | 163.0° |
C6 | C5 | C4 | O7 | 179.9° | 180.0° |
N20 | C10 | C17 | O18 | 6.2° | 23.0° |
N20 | C10 | C5 | C17 | 114.9° | 112.9° |
N20 | C10 | C5 | C9 | 120.1° | 124.1° |
N20 | C10 | C5 | C4 | 122.8° | 141.1° |
N20 | C10 | C17 | C9 | 115.0° | 118.2° |
N20 | C10 | C9 | C14 | 53.7° | 38.9° |
N20 | C10 | C9 | C8 | 125.3° | 141.1° |
N20 | C10 | C17 | H21 | 113.1° | 94.9° |
N20 | C10 | C17 | H22 | 125.5° | 141.0° |
C2 | C3 | C4 | C5 | 0.2° | 0.2° |
C2 | C3 | C4 | H5 | 180.0° | 180.0° |
C2 | C3 | C4 | O7 | 179.6° | 180.0° |
O18 | C17 | C10 | C5 | 113.5° | 141.1° |
O18 | C17 | C10 | H21 | 119.3° | 117.9° |
O18 | C17 | C10 | H22 | 119.3° | 118.0° |
O18 | C17 | C10 | C9 | 121.2° | 95.2° |
O18 | C17 | H21 | H22 | 122.1° | 124.1° |
C10 | C5 | C4 | C3 | 179.3° | 179.8° |
C5 | C10 | C17 | C9 | 125.3° | 123.7° |
C10 | C5 | C4 | O7 | 1.3° | 0.1° |
C5 | C10 | C9 | C14 | 176.0° | 163.0° |
C5 | C10 | C9 | C8 | 3.1° | 17.0° |
C10 | C5 | C6 | H2 | 1.0° | 0.1° |
C5 | C10 | C17 | H21 | 127.2° | 23.2° |
C5 | C10 | C17 | H22 | 5.8° | 100.9° |
C5 | C4 | C3 | O7 | 179.4° | 179.8° |
C4 | C5 | C10 | C17 | 122.2° | 105.9° |
C4 | C5 | C10 | C9 | 2.8° | 17.0° |
C5 | C4 | O7 | C8 | 5.4° | 19.6° |
C4 | C5 | C6 | H2 | 179.6° | 179.9° |
C5 | C4 | C3 | H5 | 179.8° | 179.8° |
C3 | C4 | O7 | C8 | 175.2° | 160.7° |
C4 | C3 | C2 | H9 | 179.3° | 180.0° |
C17 | C10 | C9 | C14 | 58.7° | 74.1° |
C17 | C10 | C9 | C8 | 122.3° | 105.9° |
C10 | C17 | H21 | H22 | 122.1° | 124.1° |
C10 | C9 | C14 | C8 | 179.1° | 180.0° |
C10 | C9 | C8 | O7 | 0.7° | 0.1° |
C10 | C9 | C14 | C13 | 180.0° | 180.0° |
C10 | C9 | C8 | C11 | 179.6° | 180.0° |
C10 | C9 | C14 | H1 | 0.0° | 0.0° |
C9 | C10 | C17 | H21 | 1.9° | 146.8° |
C9 | C10 | C17 | H22 | 119.5° | 22.8° |
C4 | O7 | C8 | C9 | 5.2° | 19.6° |
C4 | O7 | C8 | C11 | 175.1° | 160.5° |
O7 | C4 | C3 | H5 | 0.4° | 0.1° |
C14 | C9 | C8 | O7 | 179.7° | 179.9° |
C9 | C14 | C13 | H1 | 180.0° | 179.9° |
C14 | C9 | C8 | C11 | 0.5° | 0.0° |
C9 | C14 | C13 | O16 | 178.5° | 180.0° |
C9 | C14 | C13 | C12 | 1.1° | 0.1° |
C9 | C8 | O7 | C11 | 179.8° | 179.9° |
C8 | C9 | C14 | C13 | 1.0° | 0.0° |
C9 | C8 | C11 | C12 | 0.2° | 0.1° |
C8 | C9 | C14 | H1 | 179.0° | 180.0° |
C9 | C8 | C11 | H3 | 179.9° | 180.0° |
O7 | C8 | C11 | C12 | 179.9° | 179.8° |
O7 | C8 | C11 | H3 | 0.1° | 0.1° |
C14 | C13 | O16 | C12 | 177.6° | 179.9° |
C14 | C13 | C12 | C11 | 0.7° | 0.0° |
C14 | C13 | O16 | C22 | 30.1° | 180.0° |
C14 | C13 | C12 | H4 | 179.3° | 180.0° |
C8 | C11 | C12 | C13 | 0.3° | 0.0° |
C8 | C11 | C12 | H3 | 180.0° | 179.9° |
C8 | C11 | C12 | H4 | 179.8° | 180.0° |
O16 | C13 | C12 | C11 | 178.5° | 180.0° |
C13 | O16 | C22 | C23 | 169.2° | 180.0° |
O16 | C13 | C14 | H1 | 1.5° | 0.1° |
O16 | C13 | C12 | H4 | 1.6° | 0.0° |
C13 | O16 | C22 | H10 | 71.2° | 59.9° |
C13 | O16 | C22 | H11 | 49.6° | 60.1° |
C13 | C12 | C11 | H4 | 180.0° | 180.0° |
C12 | C13 | O16 | C22 | 152.3° | 0.1° |
C12 | C13 | C14 | H1 | 178.9° | 180.0° |
C13 | C12 | C11 | H3 | 179.7° | 180.0° |
C30 | C23 | C22 | O16 | 98.1° | 60.0° |
C30 | C23 | C22 | C31 | 120.9° | 120.0° |
C30 | C23 | C22 | C24 | 120.2° | 120.0° |
C30 | C23 | C31 | C24 | 121.3° | 120.0° |
C30 | C23 | C22 | H10 | 21.6° | 180.0° |
C30 | C23 | C22 | H11 | 142.3° | 60.0° |
C23 | C30 | H12 | H13 | 120.0° | 120.0° |
C23 | C30 | H12 | H14 | 120.0° | 120.0° |
C23 | C30 | H13 | H14 | 120.0° | 120.0° |
C30 | C23 | C31 | H15 | 180.0° | 180.0° |
C30 | C23 | C31 | H16 | 60.0° | 60.0° |
C30 | C23 | C31 | H17 | 60.0° | 60.0° |
C30 | C23 | C24 | H18 | 180.0° | 60.0° |
C30 | C23 | C24 | H19 | 60.0° | 60.0° |
C30 | C23 | C24 | H20 | 60.0° | 180.0° |
O16 | C22 | C23 | H10 | 119.6° | 120.0° |
O16 | C22 | C23 | H11 | 119.6° | 119.9° |
O16 | C22 | C23 | C31 | 141.1° | 60.0° |
O16 | C22 | C23 | C24 | 22.1° | 180.0° |
O16 | C22 | H10 | H11 | 121.1° | 120.0° |
C22 | C23 | C31 | C24 | 121.8° | 120.0° |
C23 | C22 | H10 | H11 | 121.1° | 120.0° |
C22 | C23 | C30 | H12 | 180.0° | 60.0° |
C22 | C23 | C30 | H13 | 60.0° | 180.0° |
C22 | C23 | C30 | H14 | 60.0° | 60.0° |
C22 | C23 | C31 | H15 | 63.1° | 59.9° |
C22 | C23 | C31 | H16 | 176.9° | 180.0° |
C22 | C23 | C31 | H17 | 56.9° | 60.0° |
C22 | C23 | C24 | H18 | 61.3° | 60.0° |
C22 | C23 | C24 | H19 | 58.8° | 179.9° |
C22 | C23 | C24 | H20 | 178.7° | 60.0° |
C31 | C23 | C22 | H10 | 99.3° | 60.0° |
C31 | C23 | C22 | H11 | 21.4° | 180.0° |
C31 | C23 | C30 | H12 | 63.3° | 60.0° |
C31 | C23 | C30 | H13 | 176.7° | 60.0° |
C31 | C23 | C30 | H14 | 56.7° | 180.0° |
C23 | C31 | H15 | H16 | 120.0° | 120.0° |
C23 | C31 | H15 | H17 | 120.0° | 120.0° |
C23 | C31 | H16 | H17 | 120.0° | 120.1° |
C31 | C23 | C24 | H18 | 56.5° | 180.0° |
C31 | C23 | C24 | H19 | 176.5° | 59.9° |
C31 | C23 | C24 | H20 | 63.5° | 60.0° |
C24 | C23 | C22 | H10 | 141.7° | 60.0° |
C24 | C23 | C22 | H11 | 97.5° | 60.0° |
C24 | C23 | C30 | H12 | 57.5° | 180.0° |
C24 | C23 | C30 | H13 | 62.5° | 60.0° |
C24 | C23 | C30 | H14 | 177.5° | 60.0° |
C24 | C23 | C31 | H15 | 58.7° | 60.0° |
C24 | C23 | C31 | H16 | 61.3° | 60.0° |
C24 | C23 | C31 | H17 | 178.7° | 180.0° |
C23 | C24 | H18 | H19 | 120.0° | 120.1° |
C23 | C24 | H18 | H20 | 120.0° | 120.0° |
C23 | C24 | H19 | H20 | 120.0° | 120.0° |
H3 | C11 | C12 | H4 | 0.2° | 0.0° |
H5 | C3 | C2 | H9 | 0.7° | 0.0° |
H12 | C30 | H13 | H14 | 120.0° | 120.0° |
H15 | C31 | H16 | H17 | 120.0° | 119.9° |
H18 | C24 | H19 | H20 | 120.0° | 119.9° |