7GV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C23 | C24 | sing | 1.55Å | 1.50Å | |
C23 | C22 | sing | 1.54Å | 1.52Å | |
C24 | C25 | sing | 1.55Å | 1.51Å | |
C25 | N21 | sing | 1.47Å | 1.47Å | |
C22 | N21 | sing | 1.47Å | 1.47Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C4 | N5 | sing | 1.47Å | 1.47Å | |
N21 | C19 | sing | 1.35Å | 1.38Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C19 | N5 | sing | 1.35Å | 1.36Å | |
C19 | O20 | doub | 1.22Å | 1.22Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
N5 | C6 | sing | 1.47Å | 1.46Å | |
C2 | C7 | sing | 1.53Å | 1.54Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C7 | N8 | sing | 1.47Å | 1.49Å | |
N8 | C9 | sing | 1.47Å | 1.46Å | |
N8 | C10 | sing | 1.38Å | 1.40Å | |
C12 | C13 | doub | 1.34Å | 1.36Å | Aromatic |
C12 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
C13 | N14 | sing | 1.37Å | 1.38Å | Aromatic |
C10 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
C10 | N18 | sing | 1.33Å | 1.34Å | Aromatic |
C11 | C15 | sing | 1.41Å | 1.44Å | Aromatic |
N18 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
N14 | C15 | sing | 1.37Å | 1.36Å | Aromatic |
C15 | N16 | doub | 1.33Å | 1.34Å | Aromatic |
C17 | N16 | sing | 1.32Å | 1.33Å | Aromatic |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C2 | H13 | sing | 1.09Å | 1.10Å | |
C3 | H14 | sing | 1.09Å | 1.10Å | |
C3 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.08Å | 1.08Å | |
N14 | H17 | sing | 0.97Å | 1.00Å | |
C17 | H18 | sing | 1.08Å | 1.08Å | |
C22 | H19 | sing | 1.09Å | 1.10Å | |
C22 | H20 | sing | 1.09Å | 1.10Å | |
C23 | H21 | sing | 1.09Å | 1.10Å | |
C23 | H22 | sing | 1.09Å | 1.10Å | |
C24 | H23 | sing | 1.09Å | 1.10Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C25 | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | C23 | C22 | 105.8° | 103.0° |
C23 | C24 | C25 | 103.9° | 101.5° |
C24 | C23 | H21 | 110.4° | 110.7° |
C24 | C23 | H22 | 110.4° | 110.7° |
C23 | C24 | H23 | 110.8° | 111.0° |
C23 | C24 | H24 | 110.9° | 111.1° |
C23 | C22 | N21 | 104.2° | 107.2° |
C23 | C22 | H19 | 110.8° | 109.9° |
C23 | C22 | H20 | 110.8° | 110.0° |
C22 | C23 | H21 | 110.4° | 110.6° |
C22 | C23 | H22 | 110.4° | 110.8° |
C24 | C25 | N21 | 102.6° | 104.7° |
C25 | C24 | H23 | 110.9° | 111.2° |
C25 | C24 | H24 | 110.8° | 110.9° |
C24 | C25 | H25 | 111.2° | 110.4° |
C24 | C25 | H26 | 111.2° | 110.3° |
C25 | N21 | C22 | 111.0° | 108.7° |
C25 | N21 | C19 | 131.2° | 125.7° |
N21 | C25 | H25 | 111.2° | 110.7° |
N21 | C25 | H26 | 111.1° | 110.2° |
C22 | N21 | C19 | 117.3° | 125.6° |
N21 | C22 | H19 | 110.8° | 109.8° |
N21 | C22 | H20 | 110.8° | 109.9° |
C3 | C4 | N5 | 111.7° | 108.7° |
C4 | C3 | C2 | 112.4° | 109.3° |
C3 | C4 | H1 | 108.9° | 109.6° |
C3 | C4 | H2 | 108.9° | 109.6° |
C4 | C3 | H14 | 108.7° | 109.5° |
C4 | C3 | H15 | 108.7° | 109.5° |
C4 | N5 | C19 | 117.9° | 120.6° |
C4 | N5 | C6 | 109.4° | 118.8° |
N5 | C4 | H1 | 108.9° | 109.6° |
N5 | C4 | H2 | 108.9° | 109.6° |
N21 | C19 | N5 | 114.8° | 120.0° |
N21 | C19 | O20 | 121.7° | 120.0° |
C3 | C2 | C1 | 111.9° | 109.4° |
C3 | C2 | C7 | 111.5° | 109.6° |
C3 | C2 | H13 | 106.2° | 109.5° |
C2 | C3 | H14 | 108.7° | 109.5° |
C2 | C3 | H15 | 108.7° | 109.5° |
N5 | C19 | O20 | 123.5° | 120.0° |
C19 | N5 | C6 | 115.2° | 120.7° |
C1 | C2 | C7 | 114.2° | 109.5° |
C2 | C1 | H10 | 109.5° | 109.4° |
C2 | C1 | H11 | 109.5° | 109.4° |
C2 | C1 | H12 | 109.5° | 109.4° |
C1 | C2 | H13 | 106.2° | 109.4° |
N5 | C6 | C7 | 110.8° | 108.8° |
N5 | C6 | H4 | 109.1° | 109.6° |
N5 | C6 | H5 | 109.1° | 109.7° |
C2 | C7 | C6 | 107.8° | 109.3° |
C2 | C7 | N8 | 114.8° | 109.5° |
C2 | C7 | H3 | 106.9° | 109.5° |
C7 | C2 | H13 | 106.2° | 109.4° |
C6 | C7 | N8 | 112.4° | 109.5° |
C6 | C7 | H3 | 107.1° | 109.5° |
C7 | C6 | H4 | 109.1° | 109.6° |
C7 | C6 | H5 | 109.2° | 109.5° |
C7 | N8 | C9 | 117.2° | 111.0° |
C7 | N8 | C10 | 124.3° | 111.0° |
N8 | C7 | H3 | 107.5° | 109.6° |
C9 | N8 | C10 | 118.6° | 111.0° |
N8 | C9 | H6 | 109.5° | 109.5° |
N8 | C9 | H7 | 109.5° | 109.5° |
N8 | C9 | H8 | 109.5° | 109.5° |
N8 | C10 | C11 | 122.4° | 120.8° |
N8 | C10 | N18 | 115.1° | 120.9° |
C13 | C12 | C11 | 106.6° | 106.8° |
C12 | C13 | N14 | 110.3° | 109.8° |
C12 | C13 | H9 | 124.9° | 125.1° |
C13 | C12 | H16 | 126.7° | 126.6° |
C12 | C11 | C10 | 141.4° | 135.2° |
C12 | C11 | C15 | 106.9° | 106.2° |
C11 | C12 | H16 | 126.7° | 126.6° |
C13 | N14 | C15 | 109.9° | 110.0° |
N14 | C13 | H9 | 124.9° | 125.0° |
C13 | N14 | H17 | 125.1° | 125.0° |
C11 | C10 | N18 | 122.2° | 118.3° |
C10 | C11 | C15 | 111.7° | 118.6° |
C10 | N18 | C17 | 117.5° | 121.0° |
C11 | C15 | N14 | 106.3° | 107.2° |
C11 | C15 | N16 | 127.3° | 118.6° |
N18 | C17 | N16 | 128.8° | 122.7° |
N18 | C17 | H18 | 115.6° | 118.6° |
N14 | C15 | N16 | 126.4° | 134.3° |
C15 | N14 | H17 | 125.1° | 125.0° |
C15 | N16 | C17 | 112.4° | 120.7° |
N16 | C17 | H18 | 115.6° | 118.7° |
H1 | C4 | H2 | 109.4° | 109.7° |
H4 | C6 | H5 | 109.5° | 109.6° |
H6 | C9 | H7 | 109.5° | 109.4° |
H6 | C9 | H8 | 109.5° | 109.5° |
H7 | C9 | H8 | 109.5° | 109.5° |
H10 | C1 | H11 | 109.4° | 109.5° |
H10 | C1 | H12 | 109.4° | 109.5° |
H11 | C1 | H12 | 109.5° | 109.6° |
H14 | C3 | H15 | 109.5° | 109.5° |
H19 | C22 | H20 | 109.5° | 109.9° |
H21 | C23 | H22 | 109.5° | 110.8° |
H23 | C24 | H24 | 109.5° | 110.9° |
H25 | C25 | H26 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | C23 | C22 | H21 | 119.4° | 118.3° |
C24 | C23 | C22 | H22 | 119.4° | 118.4° |
C23 | C24 | C25 | H23 | 119.1° | 118.1° |
C23 | C24 | C25 | H24 | 119.1° | 118.0° |
C23 | C24 | C25 | N21 | 35.0° | 37.3° |
C24 | C23 | C22 | N21 | 16.8° | 22.2° |
C24 | C23 | C22 | H19 | 135.9° | 97.2° |
C24 | C23 | C22 | H20 | 102.4° | 141.7° |
C24 | C23 | H21 | H22 | 121.7° | 123.3° |
C23 | C24 | H23 | H24 | 122.6° | 124.0° |
C23 | C24 | C25 | H25 | 153.9° | 81.9° |
C23 | C24 | C25 | H26 | 83.9° | 155.9° |
C22 | C23 | C24 | C25 | 32.4° | 35.7° |
C23 | C22 | N21 | C25 | 5.9° | 1.3° |
C23 | C22 | N21 | H19 | 119.2° | 119.4° |
C23 | C22 | N21 | H20 | 119.2° | 119.6° |
C23 | C22 | N21 | C19 | 166.6° | 179.0° |
C23 | C22 | H19 | H20 | 122.5° | 121.2° |
C22 | C23 | H21 | H22 | 121.7° | 123.3° |
C22 | C23 | C24 | H23 | 86.7° | 82.5° |
C22 | C23 | C24 | H24 | 151.5° | 153.6° |
C24 | C25 | N21 | H25 | 118.9° | 119.0° |
C24 | C25 | N21 | H26 | 118.9° | 118.7° |
C24 | C25 | N21 | C22 | 25.6° | 24.5° |
C24 | C25 | N21 | C19 | 145.5° | 155.8° |
C25 | C24 | C23 | H21 | 87.1° | 153.8° |
C25 | C24 | C23 | H22 | 151.8° | 82.8° |
C25 | C24 | H23 | H24 | 122.6° | 123.9° |
C24 | C25 | H25 | H26 | 123.2° | 122.2° |
C25 | N21 | C22 | C19 | 172.5° | 179.7° |
C25 | N21 | C19 | N5 | 13.0° | 173.3° |
C25 | N21 | C19 | O20 | 169.7° | 6.6° |
C25 | N21 | C22 | H19 | 113.3° | 120.7° |
C25 | N21 | C22 | H20 | 125.0° | 118.3° |
N21 | C25 | C24 | H23 | 84.1° | 80.8° |
N21 | C25 | C24 | H24 | 154.1° | 155.3° |
N21 | C25 | H25 | H26 | 123.2° | 122.3° |
C22 | N21 | C19 | N5 | 176.4° | 6.3° |
C22 | N21 | C19 | O20 | 1.0° | 173.7° |
N21 | C22 | H19 | H20 | 122.4° | 121.0° |
N21 | C22 | C23 | H21 | 102.7° | 140.5° |
N21 | C22 | C23 | H22 | 136.2° | 96.2° |
C22 | N21 | C25 | H25 | 144.5° | 94.5° |
C22 | N21 | C25 | H26 | 93.3° | 143.1° |
C3 | C4 | N5 | H1 | 120.3° | 119.8° |
C3 | C4 | N5 | H2 | 120.4° | 119.7° |
C4 | C3 | C2 | H14 | 120.5° | 120.0° |
C4 | C3 | C2 | H15 | 120.4° | 119.9° |
C3 | C4 | N5 | C19 | 167.2° | 126.5° |
C4 | C3 | C2 | C1 | 80.5° | 58.7° |
C3 | C4 | N5 | C6 | 58.5° | 53.6° |
C4 | C3 | C2 | C7 | 48.8° | 61.3° |
C3 | C4 | H1 | H2 | 119.0° | 120.4° |
C4 | C3 | C2 | H13 | 164.0° | 178.6° |
C4 | C3 | H14 | H15 | 118.7° | 120.0° |
C4 | N5 | C19 | N21 | 54.9° | 9.8° |
N5 | C4 | C3 | C2 | 50.8° | 54.6° |
C4 | N5 | C19 | C6 | 131.7° | 179.9° |
C4 | N5 | C19 | O20 | 122.4° | 170.3° |
C4 | N5 | C6 | C7 | 65.8° | 53.6° |
N5 | C4 | H1 | H2 | 119.0° | 120.4° |
C4 | N5 | C6 | H4 | 54.4° | 173.4° |
C4 | N5 | C6 | H5 | 174.0° | 66.2° |
N5 | C4 | C3 | H14 | 69.6° | 65.4° |
N5 | C4 | C3 | H15 | 171.2° | 174.6° |
N21 | C19 | N5 | O20 | 177.3° | 179.9° |
N21 | C19 | N5 | C6 | 173.4° | 170.2° |
C19 | N21 | C22 | H19 | 74.2° | 59.6° |
C19 | N21 | C22 | H20 | 47.5° | 61.4° |
C19 | N21 | C25 | H25 | 26.6° | 85.2° |
C19 | N21 | C25 | H26 | 95.6° | 37.2° |
C3 | C2 | C1 | C7 | 127.8° | 120.1° |
C3 | C2 | C1 | H13 | 115.5° | 120.0° |
C3 | C2 | C7 | H13 | 115.2° | 120.1° |
C3 | C2 | C7 | C6 | 53.3° | 61.3° |
C3 | C2 | C7 | N8 | 179.3° | 178.7° |
C2 | C3 | C4 | H1 | 69.5° | 174.4° |
C2 | C3 | C4 | H2 | 171.2° | 65.1° |
C3 | C2 | C7 | H3 | 61.5° | 58.6° |
C3 | C2 | C1 | H10 | 180.0° | 177.7° |
C3 | C2 | C1 | H11 | 60.0° | 57.7° |
C3 | C2 | C1 | H12 | 60.0° | 62.4° |
C2 | C3 | H14 | H15 | 118.6° | 120.1° |
C19 | N5 | C6 | C7 | 158.6° | 126.4° |
C19 | N5 | C4 | H1 | 72.4° | 6.7° |
C19 | N5 | C4 | H2 | 46.9° | 113.8° |
C19 | N5 | C6 | H4 | 81.2° | 6.7° |
C19 | N5 | C6 | H5 | 38.4° | 113.8° |
O20 | C19 | N5 | C6 | 9.3° | 9.7° |
C1 | C2 | C7 | H13 | 116.7° | 119.9° |
C1 | C2 | C7 | C6 | 74.7° | 58.7° |
C1 | C2 | C7 | N8 | 51.3° | 61.3° |
C1 | C2 | C7 | H3 | 170.4° | 178.6° |
C2 | C1 | H10 | H11 | 120.0° | 120.0° |
C2 | C1 | H10 | H12 | 120.0° | 119.9° |
C2 | C1 | H11 | H12 | 120.0° | 120.0° |
C1 | C2 | C3 | H14 | 159.0° | 178.7° |
C1 | C2 | C3 | H15 | 39.9° | 61.3° |
N5 | C6 | C7 | C2 | 62.6° | 54.6° |
N5 | C6 | C7 | H4 | 120.2° | 119.8° |
N5 | C6 | C7 | H5 | 120.2° | 119.9° |
N5 | C6 | C7 | N8 | 170.0° | 174.6° |
C6 | N5 | C4 | H1 | 61.8° | 173.4° |
C6 | N5 | C4 | H2 | 178.8° | 66.1° |
N5 | C6 | C7 | H3 | 52.2° | 65.3° |
N5 | C6 | H4 | H5 | 119.3° | 120.5° |
C2 | C7 | C6 | N8 | 127.4° | 120.0° |
C2 | C7 | C6 | H3 | 114.7° | 119.9° |
C2 | C7 | N8 | H3 | 118.8° | 120.1° |
C2 | C7 | N8 | C9 | 86.1° | 169.0° |
C2 | C7 | N8 | C10 | 92.0° | 45.1° |
C2 | C7 | C6 | H4 | 57.6° | 174.4° |
C2 | C7 | C6 | H5 | 177.3° | 65.3° |
C7 | C2 | C1 | H10 | 52.2° | 62.2° |
C7 | C2 | C1 | H11 | 172.2° | 177.8° |
C7 | C2 | C1 | H12 | 67.8° | 57.7° |
C7 | C2 | C3 | H14 | 71.7° | 58.6° |
C7 | C2 | C3 | H15 | 169.2° | 178.7° |
C6 | C7 | N8 | H3 | 117.6° | 120.1° |
C6 | C7 | N8 | C9 | 37.5° | 71.2° |
C6 | C7 | N8 | C10 | 144.5° | 164.9° |
C7 | C6 | H4 | H5 | 119.4° | 120.2° |
C6 | C7 | C2 | H13 | 168.6° | 178.6° |
C7 | N8 | C9 | C10 | 178.1° | 123.9° |
C7 | N8 | C10 | C11 | 5.1° | 127.2° |
C7 | N8 | C10 | N18 | 179.4° | 52.8° |
N8 | C7 | C6 | H4 | 69.8° | 65.6° |
N8 | C7 | C6 | H5 | 49.9° | 54.7° |
C7 | N8 | C9 | H6 | 180.0° | 52.8° |
C7 | N8 | C9 | H7 | 60.0° | 172.8° |
C7 | N8 | C9 | H8 | 60.0° | 67.2° |
N8 | C7 | C2 | H13 | 65.4° | 58.7° |
C9 | N8 | C10 | C11 | 172.9° | 108.9° |
C9 | N8 | C10 | N18 | 1.4° | 71.1° |
C9 | N8 | C7 | H3 | 155.1° | 48.9° |
N8 | C9 | H6 | H7 | 120.0° | 120.0° |
N8 | C9 | H6 | H8 | 120.0° | 120.0° |
N8 | C9 | H7 | H8 | 120.0° | 120.0° |
N8 | C10 | C11 | C12 | 8.4° | 0.0° |
N8 | C10 | C11 | N18 | 173.9° | 180.0° |
N8 | C10 | C11 | C15 | 171.7° | 180.0° |
N8 | C10 | N18 | C17 | 172.6° | 180.0° |
C10 | N8 | C7 | H3 | 26.9° | 75.0° |
C10 | N8 | C9 | H6 | 1.9° | 71.1° |
C10 | N8 | C9 | H7 | 118.2° | 48.9° |
C10 | N8 | C9 | H8 | 121.8° | 168.9° |
C13 | C12 | C11 | H16 | 180.0° | 180.0° |
C12 | C13 | N14 | H9 | 180.0° | 179.6° |
C13 | C12 | C11 | C10 | 179.9° | 179.8° |
C13 | C12 | C11 | C15 | 0.1° | 0.2° |
C12 | C13 | N14 | C15 | 0.6° | 0.3° |
C12 | C13 | N14 | H17 | 179.3° | 179.7° |
C11 | C12 | C13 | N14 | 0.3° | 0.0° |
C12 | C11 | C10 | C15 | 180.0° | 180.0° |
C12 | C11 | C10 | N18 | 177.7° | 179.9° |
C12 | C11 | C15 | N14 | 0.5° | 0.4° |
C12 | C11 | C15 | N16 | 178.9° | 180.0° |
C11 | C12 | C13 | H9 | 179.7° | 179.7° |
C13 | N14 | C15 | C11 | 0.7° | 0.4° |
C13 | N14 | C15 | H17 | 180.0° | 180.0° |
C13 | N14 | C15 | N16 | 178.7° | 180.0° |
N14 | C13 | C12 | H16 | 179.7° | 180.0° |
C11 | C10 | N18 | C17 | 1.8° | 0.1° |
C10 | C11 | C15 | N14 | 179.5° | 179.7° |
C10 | C11 | C15 | N16 | 1.1° | 0.0° |
C10 | C11 | C12 | H16 | 0.1° | 0.2° |
N18 | C10 | C11 | C15 | 2.3° | 0.0° |
C10 | N18 | C17 | N16 | 0.2° | 0.1° |
C10 | N18 | C17 | H18 | 179.8° | 179.9° |
C11 | C15 | N14 | N16 | 179.4° | 179.6° |
C11 | C15 | N16 | C17 | 0.6° | 0.0° |
C15 | C11 | C12 | H16 | 179.9° | 179.8° |
C11 | C15 | N14 | H17 | 179.3° | 179.6° |
N18 | C17 | N16 | C15 | 1.4° | 0.0° |
N18 | C17 | N16 | H18 | 180.0° | 180.0° |
N14 | C15 | N16 | C17 | 178.7° | 179.5° |
C15 | N14 | C13 | H9 | 179.3° | 179.9° |
N16 | C15 | N14 | H17 | 1.3° | 0.0° |
C15 | N16 | C17 | H18 | 178.6° | 180.0° |
H1 | C4 | C3 | H14 | 170.0° | 54.4° |
H1 | C4 | C3 | H15 | 50.9° | 65.6° |
H2 | C4 | C3 | H14 | 50.7° | 174.9° |
H2 | C4 | C3 | H15 | 68.4° | 54.8° |
H3 | C7 | C6 | H4 | 172.4° | 54.5° |
H3 | C7 | C6 | H5 | 68.0° | 174.8° |
H3 | C7 | C2 | H13 | 53.7° | 61.5° |
H6 | C9 | H7 | H8 | 120.0° | 120.0° |
H9 | C13 | C12 | H16 | 0.3° | 0.3° |
H9 | C13 | N14 | H17 | 0.7° | 0.1° |
H10 | C1 | H11 | H12 | 119.9° | 120.1° |
H10 | C1 | C2 | H13 | 64.5° | 57.7° |
H11 | C1 | C2 | H13 | 55.5° | 62.3° |
H12 | C1 | C2 | H13 | 175.5° | 177.6° |
H13 | C2 | C3 | H14 | 43.5° | 61.4° |
H13 | C2 | C3 | H15 | 75.6° | 58.7° |
H19 | C22 | C23 | H21 | 16.5° | 21.1° |
H19 | C22 | C23 | H22 | 104.7° | 144.4° |
H20 | C22 | C23 | H21 | 138.2° | 100.0° |
H20 | C22 | C23 | H22 | 17.0° | 23.2° |
H21 | C23 | C24 | H23 | 153.8° | 35.6° |
H21 | C23 | C24 | H24 | 32.0° | 88.3° |
H22 | C23 | C24 | H23 | 32.7° | 159.0° |
H22 | C23 | C24 | H24 | 89.1° | 35.1° |
H23 | C24 | C25 | H25 | 34.8° | 160.0° |
H23 | C24 | C25 | H26 | 157.0° | 37.8° |
H24 | C24 | C25 | H25 | 87.0° | 36.1° |
H24 | C24 | C25 | H26 | 35.2° | 86.1° |