0WL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
C3 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
N21 | C7 | sing | 1.32Å | 1.36Å | Aromatic |
C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
C7 | C16 | sing | 1.51Å | 1.50Å | |
C7 | N20 | doub | 1.32Å | 1.37Å | Aromatic |
C2 | N20 | sing | 1.32Å | 1.34Å | Aromatic |
C16 | C14 | sing | 1.54Å | 1.51Å | |
C16 | C15 | sing | 1.53Å | 1.50Å | |
C10 | C11 | sing | 1.54Å | 1.49Å | |
C10 | C12 | sing | 1.55Å | 1.49Å | |
C14 | N26 | sing | 1.48Å | 1.44Å | |
C11 | C13 | sing | 1.54Å | 1.49Å | |
C15 | N26 | sing | 1.47Å | 1.46Å | |
C12 | C17 | sing | 1.55Å | 1.50Å | |
N26 | C19 | sing | 1.47Å | 1.48Å | |
C13 | C17 | sing | 1.54Å | 1.51Å | |
C17 | N24 | sing | 1.46Å | 1.47Å | |
C19 | C18 | sing | 1.53Å | 1.51Å | |
C19 | C9 | sing | 1.51Å | 1.50Å | |
N23 | C9 | doub | 1.30Å | 1.29Å | |
N23 | C6 | sing | 1.34Å | 1.32Å | |
N24 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
N24 | N22 | sing | 1.40Å | 1.34Å | Aromatic |
C9 | N25 | sing | 1.36Å | 1.38Å | |
C6 | C5 | doub | 1.40Å | 1.35Å | Aromatic |
N22 | C4 | doub | 1.30Å | 1.34Å | Aromatic |
N25 | C8 | sing | 1.35Å | 1.36Å | |
C5 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
C5 | C8 | sing | 1.46Å | 1.43Å | |
C8 | O27 | doub | 1.22Å | 1.22Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.09Å | 1.10Å | |
N25 | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N21 | C3 | C1 | 122.9° | 119.1° |
C3 | N21 | C7 | 111.9° | 120.9° |
N21 | C3 | H3 | 118.5° | 120.5° |
C3 | C1 | C2 | 119.7° | 118.4° |
C3 | C1 | H1 | 120.2° | 120.8° |
C1 | C3 | H3 | 118.6° | 120.4° |
N21 | C7 | C16 | 113.6° | 119.2° |
N21 | C7 | N20 | 131.3° | 121.7° |
C1 | C2 | N20 | 120.7° | 119.1° |
C2 | C1 | H1 | 120.1° | 120.8° |
C1 | C2 | H2 | 119.7° | 120.4° |
C16 | C7 | N20 | 115.0° | 119.2° |
C7 | C16 | C14 | 113.0° | 114.1° |
C7 | C16 | C15 | 119.4° | 114.2° |
C7 | C16 | H17 | 112.4° | 113.2° |
C7 | N20 | C2 | 113.5° | 120.8° |
N20 | C2 | H2 | 119.6° | 120.4° |
C14 | C16 | C15 | 84.1° | 83.6° |
C16 | C14 | N26 | 85.2° | 87.9° |
C16 | C14 | H13 | 115.1° | 113.5° |
C16 | C14 | H14 | 115.1° | 113.5° |
C14 | C16 | H17 | 112.3° | 114.2° |
C16 | C15 | N26 | 84.9° | 88.0° |
C16 | C15 | H15 | 115.2° | 113.5° |
C16 | C15 | H16 | 115.2° | 113.5° |
C15 | C16 | H17 | 112.6° | 114.4° |
C11 | C10 | C12 | 104.8° | 104.2° |
C10 | C11 | C13 | 106.9° | 106.6° |
C11 | C10 | H5 | 110.7° | 110.5° |
C11 | C10 | H6 | 110.6° | 110.5° |
C10 | C11 | H7 | 110.1° | 110.1° |
C10 | C11 | H8 | 110.1° | 110.0° |
C10 | C12 | C17 | 105.5° | 102.8° |
C12 | C10 | H5 | 110.6° | 110.5° |
C12 | C10 | H6 | 110.7° | 110.5° |
C10 | C12 | H9 | 110.5° | 110.7° |
C10 | C12 | H10 | 110.5° | 110.7° |
C14 | N26 | C15 | 88.1° | 87.8° |
C14 | N26 | C19 | 109.3° | 111.0° |
N26 | C14 | H13 | 115.1° | 113.5° |
N26 | C14 | H14 | 115.1° | 113.5° |
C11 | C13 | C17 | 107.0° | 106.6° |
C13 | C11 | H7 | 110.1° | 110.0° |
C13 | C11 | H8 | 110.1° | 110.0° |
C11 | C13 | H11 | 110.1° | 110.0° |
C11 | C13 | H12 | 110.1° | 110.0° |
C15 | N26 | C19 | 109.0° | 111.0° |
N26 | C15 | H15 | 115.2° | 113.5° |
N26 | C15 | H16 | 115.2° | 113.5° |
C12 | C17 | C13 | 106.1° | 104.2° |
C12 | C17 | N24 | 113.9° | 110.5° |
C17 | C12 | H9 | 110.5° | 110.7° |
C17 | C12 | H10 | 110.4° | 110.8° |
C12 | C17 | H18 | 108.2° | 110.5° |
N26 | C19 | C18 | 106.1° | 109.5° |
N26 | C19 | C9 | 104.4° | 109.5° |
N26 | C19 | H22 | 112.1° | 109.5° |
C13 | C17 | N24 | 111.9° | 110.5° |
C17 | C13 | H11 | 110.1° | 110.0° |
C17 | C13 | H12 | 110.1° | 110.1° |
C13 | C17 | H18 | 108.1° | 110.5° |
C17 | N24 | C6 | 123.0° | 125.9° |
C17 | N24 | N22 | 123.2° | 125.8° |
N24 | C17 | H18 | 108.5° | 110.5° |
C18 | C19 | C9 | 110.5° | 109.5° |
C19 | C18 | H19 | 109.5° | 109.5° |
C19 | C18 | H20 | 109.5° | 109.5° |
C19 | C18 | H21 | 109.5° | 109.5° |
C18 | C19 | H22 | 111.7° | 109.5° |
C19 | C9 | N23 | 117.7° | 118.5° |
C19 | C9 | N25 | 116.3° | 118.5° |
C9 | C19 | H22 | 111.7° | 109.5° |
C9 | N23 | C6 | 111.1° | 121.9° |
N23 | C9 | N25 | 126.0° | 123.0° |
N23 | C6 | N24 | 123.4° | 134.3° |
N23 | C6 | C5 | 128.9° | 119.1° |
C6 | N24 | N22 | 113.8° | 108.3° |
N24 | C6 | C5 | 107.6° | 106.6° |
N24 | N22 | C4 | 101.6° | 109.5° |
C9 | N25 | C8 | 123.7° | 120.3° |
C9 | N25 | H23 | 118.2° | 119.8° |
C6 | C5 | C4 | 102.7° | 107.3° |
C6 | C5 | C8 | 119.5° | 118.1° |
N22 | C4 | C5 | 114.3° | 108.3° |
N22 | C4 | H4 | 122.8° | 125.8° |
N25 | C8 | C5 | 110.8° | 117.5° |
N25 | C8 | O27 | 122.7° | 121.2° |
C8 | N25 | H23 | 118.1° | 119.9° |
C4 | C5 | C8 | 137.8° | 134.6° |
C5 | C4 | H4 | 122.9° | 125.9° |
C5 | C8 | O27 | 126.5° | 121.3° |
H5 | C10 | H6 | 109.5° | 110.5° |
H7 | C11 | H8 | 109.5° | 110.0° |
H9 | C12 | H10 | 109.5° | 110.8° |
H11 | C13 | H12 | 109.5° | 110.1° |
H13 | C14 | H14 | 109.5° | 112.8° |
H15 | C15 | H16 | 109.5° | 112.7° |
H19 | C18 | H20 | 109.5° | 109.4° |
H19 | C18 | H21 | 109.5° | 109.5° |
H20 | C18 | H21 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N21 | C3 | C1 | H3 | 180.0° | 179.9° |
N21 | C3 | C1 | C2 | 0.5° | 0.0° |
C3 | N21 | C7 | C16 | 179.0° | 179.7° |
C3 | N21 | C7 | N20 | 0.1° | 0.8° |
N21 | C3 | C1 | H1 | 179.5° | 179.6° |
C1 | C3 | N21 | C7 | 0.4° | 0.6° |
C3 | C1 | C2 | H1 | 180.0° | 179.7° |
C3 | C1 | C2 | N20 | 0.2° | 0.3° |
C3 | C1 | C2 | H2 | 179.8° | 179.8° |
N21 | C7 | C16 | N20 | 179.1° | 179.5° |
N21 | C7 | N20 | C2 | 0.1° | 0.5° |
N21 | C7 | C16 | C14 | 142.2° | 59.5° |
N21 | C7 | C16 | C15 | 121.3° | 34.3° |
C7 | N21 | C3 | H3 | 179.6° | 179.6° |
N21 | C7 | C16 | H17 | 13.8° | 167.6° |
C1 | C2 | N20 | C7 | 0.0° | 0.0° |
C1 | C2 | N20 | H2 | 180.0° | 179.9° |
C2 | C1 | C3 | H3 | 179.5° | 179.9° |
C16 | C7 | N20 | C2 | 178.8° | 180.0° |
C7 | C16 | C14 | C15 | 119.6° | 113.7° |
C7 | C16 | C14 | H17 | 128.4° | 132.5° |
C7 | C16 | C15 | H17 | 135.1° | 132.7° |
C7 | C16 | C14 | N26 | 150.3° | 139.7° |
C7 | C16 | C15 | N26 | 143.2° | 139.6° |
C7 | C16 | C14 | H13 | 94.1° | 105.6° |
C7 | C16 | C14 | H14 | 34.7° | 24.9° |
C7 | C16 | C15 | H15 | 27.7° | 24.8° |
C7 | C16 | C15 | H16 | 101.2° | 105.5° |
N20 | C7 | C16 | C14 | 36.9° | 120.0° |
N20 | C7 | C16 | C15 | 59.6° | 146.2° |
C7 | N20 | C2 | H2 | 180.0° | 180.0° |
N20 | C7 | C16 | H17 | 165.3° | 12.9° |
N20 | C2 | C1 | H1 | 179.8° | 179.9° |
C14 | C16 | C15 | H17 | 111.7° | 113.7° |
C16 | C14 | N26 | H13 | 115.6° | 114.8° |
C16 | C14 | N26 | H14 | 115.6° | 114.8° |
C14 | C16 | C15 | N26 | 30.1° | 26.0° |
C16 | C14 | N26 | C19 | 140.8° | 138.7° |
C16 | C14 | H13 | H14 | 131.6° | 130.9° |
C14 | C16 | C15 | H15 | 85.4° | 88.8° |
C14 | C16 | C15 | H16 | 145.6° | 140.9° |
C16 | C15 | N26 | H15 | 115.5° | 114.8° |
C16 | C15 | N26 | H16 | 115.5° | 114.8° |
C16 | C15 | N26 | C19 | 141.6° | 138.7° |
C15 | C16 | C14 | H13 | 146.3° | 140.8° |
C15 | C16 | C14 | H14 | 84.9° | 88.7° |
C16 | C15 | H15 | H16 | 131.8° | 130.8° |
C11 | C10 | C12 | H5 | 119.3° | 118.7° |
C11 | C10 | C12 | H6 | 119.2° | 118.7° |
C10 | C11 | C13 | H7 | 119.6° | 119.3° |
C10 | C11 | C13 | H8 | 119.6° | 119.3° |
C11 | C10 | C12 | C17 | 31.9° | 37.9° |
C10 | C11 | C13 | C17 | 11.5° | 0.0° |
C11 | C10 | H5 | H6 | 122.1° | 122.7° |
C10 | C11 | H7 | H8 | 121.2° | 121.4° |
C11 | C10 | C12 | H9 | 151.3° | 156.2° |
C11 | C10 | C12 | H10 | 87.4° | 80.5° |
C10 | C11 | C13 | H11 | 131.1° | 119.3° |
C10 | C11 | C13 | H12 | 108.1° | 119.3° |
C12 | C10 | C11 | C13 | 26.9° | 23.6° |
C10 | C12 | C17 | H9 | 119.3° | 118.3° |
C10 | C12 | C17 | H10 | 119.4° | 118.3° |
C10 | C12 | C17 | C13 | 24.9° | 37.9° |
C10 | C12 | C17 | N24 | 148.4° | 156.6° |
C12 | C10 | H5 | H6 | 122.2° | 122.6° |
C12 | C10 | C11 | H7 | 92.7° | 95.7° |
C12 | C10 | C11 | H8 | 146.5° | 142.9° |
C10 | C12 | H9 | H10 | 121.9° | 123.3° |
C10 | C12 | C17 | H18 | 90.8° | 80.7° |
C14 | N26 | C15 | C19 | 109.8° | 111.7° |
C14 | N26 | C19 | C18 | 68.8° | 60.0° |
C14 | N26 | C19 | C9 | 174.5° | 180.0° |
N26 | C14 | H13 | H14 | 131.6° | 130.7° |
C14 | N26 | C15 | H15 | 83.7° | 87.8° |
C14 | N26 | C15 | H16 | 147.3° | 141.8° |
N26 | C14 | C16 | H17 | 81.3° | 87.9° |
C14 | N26 | C19 | H22 | 53.3° | 60.0° |
C11 | C13 | C17 | C12 | 8.3° | 23.6° |
C11 | C13 | C17 | H11 | 119.6° | 119.3° |
C11 | C13 | C17 | H12 | 119.6° | 119.3° |
C11 | C13 | C17 | N24 | 133.0° | 142.3° |
C13 | C11 | C10 | H5 | 92.4° | 95.0° |
C13 | C11 | C10 | H6 | 146.1° | 142.3° |
C13 | C11 | H7 | H8 | 121.2° | 121.4° |
C11 | C13 | H11 | H12 | 121.2° | 121.4° |
C11 | C13 | C17 | H18 | 107.5° | 95.1° |
C15 | N26 | C19 | C18 | 163.7° | 156.0° |
C15 | N26 | C19 | C9 | 79.6° | 84.0° |
C15 | N26 | C14 | H13 | 146.9° | 141.8° |
C15 | N26 | C14 | H14 | 84.3° | 87.8° |
N26 | C15 | H15 | H16 | 131.8° | 130.8° |
N26 | C15 | C16 | H17 | 81.6° | 87.6° |
C15 | N26 | C19 | H22 | 41.5° | 36.0° |
C12 | C17 | C13 | N24 | 124.7° | 118.7° |
C12 | C17 | C13 | H18 | 115.8° | 118.7° |
C12 | C17 | N24 | H18 | 120.6° | 122.6° |
C12 | C17 | N24 | C6 | 126.3° | 120.0° |
C12 | C17 | N24 | N22 | 54.6° | 60.3° |
C17 | C12 | C10 | H5 | 87.4° | 80.7° |
C17 | C12 | C10 | H6 | 151.2° | 156.6° |
C17 | C12 | H9 | H10 | 121.9° | 123.4° |
C12 | C17 | C13 | H11 | 111.3° | 95.7° |
C12 | C17 | C13 | H12 | 127.9° | 142.9° |
N26 | C19 | C18 | C9 | 112.6° | 120.0° |
N26 | C19 | C18 | H22 | 122.4° | 120.0° |
N26 | C19 | C9 | H22 | 121.4° | 120.0° |
N26 | C19 | C9 | N23 | 8.2° | 4.9° |
N26 | C19 | C9 | N25 | 171.0° | 174.9° |
C19 | N26 | C14 | H13 | 103.6° | 106.6° |
C19 | N26 | C14 | H14 | 25.2° | 23.8° |
C19 | N26 | C15 | H15 | 26.1° | 23.9° |
C19 | N26 | C15 | H16 | 102.9° | 106.4° |
N26 | C19 | C18 | H19 | 180.0° | 60.0° |
N26 | C19 | C18 | H20 | 60.0° | 60.0° |
N26 | C19 | C18 | H21 | 60.0° | 180.0° |
C13 | C17 | N24 | H18 | 119.2° | 122.6° |
C13 | C17 | N24 | C6 | 113.4° | 125.2° |
C13 | C17 | N24 | N22 | 65.6° | 54.5° |
C17 | C13 | C11 | H7 | 108.1° | 119.3° |
C17 | C13 | C11 | H8 | 131.1° | 119.3° |
C13 | C17 | C12 | H9 | 144.2° | 156.2° |
C13 | C17 | C12 | H10 | 94.5° | 80.4° |
C17 | C13 | H11 | H12 | 121.1° | 121.5° |
C17 | N24 | C6 | N23 | 0.0° | 0.0° |
C17 | N24 | C6 | N22 | 179.2° | 179.8° |
C17 | N24 | C6 | C5 | 178.9° | 180.0° |
C17 | N24 | N22 | C4 | 179.2° | 179.8° |
N24 | C17 | C12 | H9 | 92.2° | 85.1° |
N24 | C17 | C12 | H10 | 29.1° | 38.3° |
N24 | C17 | C13 | H11 | 13.4° | 23.1° |
N24 | C17 | C13 | H12 | 107.4° | 98.4° |
C18 | C19 | C9 | H22 | 125.0° | 120.0° |
C18 | C19 | C9 | N23 | 105.4° | 124.9° |
C18 | C19 | C9 | N25 | 75.3° | 55.0° |
C19 | C18 | H19 | H20 | 120.0° | 120.0° |
C19 | C18 | H19 | H21 | 120.0° | 120.0° |
C19 | C18 | H20 | H21 | 120.0° | 120.0° |
C19 | C9 | N23 | N25 | 179.2° | 179.9° |
C19 | C9 | N23 | C6 | 179.5° | 180.0° |
C19 | C9 | N25 | C8 | 179.6° | 180.0° |
C9 | C19 | C18 | H19 | 67.4° | 60.0° |
C9 | C19 | C18 | H20 | 52.6° | 180.0° |
C9 | C19 | C18 | H21 | 172.5° | 60.0° |
C19 | C9 | N25 | H23 | 0.4° | 0.1° |
C9 | N23 | C6 | N24 | 178.7° | 180.0° |
C9 | N23 | C6 | C5 | 0.1° | 0.0° |
N23 | C9 | N25 | C8 | 1.2° | 0.1° |
N23 | C9 | C19 | H22 | 129.6° | 115.1° |
N23 | C9 | N25 | H23 | 178.8° | 180.0° |
N23 | C6 | N24 | C5 | 179.0° | 180.0° |
N23 | C6 | N24 | N22 | 179.2° | 179.8° |
C6 | N23 | C9 | N25 | 1.3° | 0.1° |
N23 | C6 | C5 | C4 | 179.2° | 180.0° |
N23 | C6 | C5 | C8 | 1.3° | 0.0° |
C6 | N24 | N22 | C4 | 0.0° | 0.4° |
N24 | C6 | C5 | C4 | 0.3° | 0.0° |
N24 | C6 | C5 | C8 | 179.8° | 180.0° |
C6 | N24 | C17 | H18 | 5.7° | 2.6° |
N22 | N24 | C6 | C5 | 0.2° | 0.2° |
N24 | N22 | C4 | C5 | 0.2° | 0.4° |
N24 | N22 | C4 | H4 | 179.8° | 179.9° |
N22 | N24 | C17 | H18 | 175.2° | 177.1° |
C9 | N25 | C8 | H23 | 180.0° | 179.9° |
C9 | N25 | C8 | C5 | 0.3° | 0.1° |
C9 | N25 | C8 | O27 | 179.9° | 179.9° |
N25 | C9 | C19 | H22 | 49.7° | 65.0° |
C6 | C5 | C4 | N22 | 0.4° | 0.3° |
C6 | C5 | C8 | N25 | 1.3° | 0.0° |
C6 | C5 | C4 | C8 | 179.3° | 180.0° |
C6 | C5 | C8 | O27 | 178.9° | 180.0° |
C6 | C5 | C4 | H4 | 179.6° | 180.0° |
N22 | C4 | C5 | H4 | 180.0° | 179.7° |
N22 | C4 | C5 | C8 | 179.7° | 179.8° |
N25 | C8 | C5 | C4 | 179.4° | 180.0° |
N25 | C8 | C5 | O27 | 179.8° | 180.0° |
C4 | C5 | C8 | O27 | 0.4° | 0.0° |
C8 | C5 | C4 | H4 | 0.3° | 0.1° |
C5 | C8 | N25 | H23 | 179.8° | 180.0° |
O27 | C8 | N25 | H23 | 0.1° | 0.0° |
H1 | C1 | C2 | H2 | 0.2° | 0.1° |
H1 | C1 | C3 | H3 | 0.5° | 0.2° |
H5 | C10 | C11 | H7 | 148.0° | 145.7° |
H5 | C10 | C11 | H8 | 27.2° | 24.3° |
H5 | C10 | C12 | H9 | 32.0° | 37.6° |
H5 | C10 | C12 | H10 | 153.3° | 160.9° |
H6 | C10 | C11 | H7 | 26.5° | 23.0° |
H6 | C10 | C11 | H8 | 94.2° | 98.4° |
H6 | C10 | C12 | H9 | 89.5° | 85.1° |
H6 | C10 | C12 | H10 | 31.8° | 38.3° |
H7 | C11 | C13 | H11 | 11.5° | 0.1° |
H7 | C11 | C13 | H12 | 132.3° | 121.4° |
H8 | C11 | C13 | H11 | 109.3° | 121.4° |
H8 | C11 | C13 | H12 | 11.5° | 0.0° |
H9 | C12 | C17 | H18 | 28.5° | 37.5° |
H10 | C12 | C17 | H18 | 149.8° | 160.9° |
H11 | C13 | C17 | H18 | 132.8° | 145.7° |
H12 | C13 | C17 | H18 | 12.1° | 24.2° |
H13 | C14 | C16 | H17 | 34.3° | 26.9° |
H14 | C14 | C16 | H17 | 163.1° | 157.4° |
H15 | C15 | C16 | H17 | 162.9° | 157.5° |
H16 | C15 | C16 | H17 | 33.9° | 27.2° |
H19 | C18 | H20 | H21 | 120.0° | 120.0° |
H19 | C18 | C19 | H22 | 57.6° | 180.0° |
H20 | C18 | C19 | H22 | 177.6° | 60.0° |
H21 | C18 | C19 | H22 | 62.4° | 60.0° |