GOK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C36 | C37 | doub | 1.37Å | 1.39Å | Aromatic |
C36 | C35 | sing | 1.40Å | 1.39Å | Aromatic |
C37 | C38 | sing | 1.39Å | 1.39Å | Aromatic |
C30 | N29 | sing | 1.47Å | 1.46Å | |
C30 | C31 | sing | 1.51Å | 1.50Å | |
N29 | C27 | sing | 1.47Å | 1.47Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C35 | C31 | sing | 1.46Å | 1.44Å | Aromatic |
C35 | C34 | doub | 1.41Å | 1.40Å | Aromatic |
C16 | N15 | sing | 1.47Å | 1.47Å | |
C31 | C33 | doub | 1.34Å | 1.36Å | Aromatic |
C38 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
C27 | C18 | sing | 1.53Å | 1.52Å | |
C18 | C13 | sing | 1.53Å | 1.52Å | |
C34 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
C34 | N32 | sing | 1.38Å | 1.38Å | Aromatic |
N6 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
N6 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
C33 | N32 | sing | 1.37Å | 1.37Å | Aromatic |
N15 | C5 | sing | 1.38Å | 1.36Å | |
N15 | C14 | sing | 1.47Å | 1.47Å | |
C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
N32 | C44 | sing | 1.46Å | 1.46Å | |
C5 | N10 | doub | 1.33Å | 1.34Å | Aromatic |
C13 | C14 | sing | 1.53Å | 1.52Å | |
N1 | O4 | sing | 1.42Å | 1.40Å | |
N1 | C2 | sing | 1.35Å | 1.33Å | |
C8 | C2 | sing | 1.48Å | 1.50Å | |
C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
N10 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
C2 | O3 | doub | 1.22Å | 1.23Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C9 | H2 | sing | 1.08Å | 1.08Å | |
C14 | H3 | sing | 1.09Å | 1.10Å | |
C14 | H4 | sing | 1.09Å | 1.10Å | |
C16 | H5 | sing | 1.09Å | 1.10Å | |
C16 | H6 | sing | 1.09Å | 1.10Å | |
O4 | H7 | sing | 0.97Å | 0.95Å | |
C7 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C17 | H11 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C27 | H14 | sing | 1.09Å | 1.10Å | |
C27 | H15 | sing | 1.09Å | 1.10Å | |
N29 | H16 | sing | 1.01Å | 1.00Å | |
C30 | H18 | sing | 1.09Å | 1.10Å | |
C30 | H19 | sing | 1.09Å | 1.10Å | |
C33 | H20 | sing | 1.08Å | 1.08Å | |
C36 | H21 | sing | 1.08Å | 1.08Å | |
C37 | H22 | sing | 1.08Å | 1.08Å | |
C38 | H23 | sing | 1.08Å | 1.08Å | |
C39 | H24 | sing | 1.08Å | 1.08Å | |
C44 | H25 | sing | 1.09Å | 1.10Å | |
C44 | H26 | sing | 1.09Å | 1.10Å | |
C44 | H27 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C37 | C36 | C35 | 119.8° | 119.7° |
C36 | C37 | C38 | 120.6° | 120.6° |
C37 | C36 | H21 | 120.1° | 120.2° |
C36 | C37 | H22 | 119.7° | 119.7° |
C36 | C35 | C31 | 134.3° | 134.0° |
C36 | C35 | C34 | 118.7° | 119.9° |
C35 | C36 | H21 | 120.1° | 120.1° |
C37 | C38 | C39 | 120.7° | 120.7° |
C38 | C37 | H22 | 119.7° | 119.7° |
C37 | C38 | H23 | 119.7° | 119.6° |
N29 | C30 | C31 | 113.3° | 109.5° |
C30 | N29 | C27 | 114.7° | 111.0° |
C30 | N29 | H16 | 108.2° | 111.0° |
N29 | C30 | H18 | 108.5° | 109.5° |
N29 | C30 | H19 | 108.5° | 109.5° |
C30 | C31 | C35 | 126.4° | 126.5° |
C30 | C31 | C33 | 127.3° | 126.5° |
C31 | C30 | H18 | 108.5° | 109.5° |
C31 | C30 | H19 | 108.5° | 109.5° |
N29 | C27 | C18 | 113.4° | 109.5° |
N29 | C27 | H14 | 108.5° | 109.4° |
N29 | C27 | H15 | 108.5° | 109.5° |
C27 | N29 | H16 | 108.2° | 111.0° |
C16 | C17 | C18 | 112.4° | 109.3° |
C17 | C16 | N15 | 111.1° | 109.6° |
C17 | C16 | H5 | 109.1° | 109.5° |
C17 | C16 | H6 | 109.1° | 109.4° |
C16 | C17 | H11 | 108.7° | 109.5° |
C16 | C17 | H12 | 108.7° | 109.5° |
C17 | C18 | C27 | 110.7° | 109.6° |
C17 | C18 | C13 | 109.1° | 109.1° |
C18 | C17 | H11 | 108.7° | 109.5° |
C18 | C17 | H12 | 108.7° | 109.5° |
C17 | C18 | H13 | 108.9° | 109.5° |
C31 | C35 | C34 | 107.1° | 106.1° |
C35 | C31 | C33 | 106.4° | 107.0° |
C35 | C34 | C39 | 121.8° | 119.3° |
C35 | C34 | N32 | 107.8° | 107.1° |
C16 | N15 | C5 | 124.0° | 111.0° |
C16 | N15 | C14 | 113.2° | 111.2° |
N15 | C16 | H5 | 109.0° | 109.5° |
N15 | C16 | H6 | 109.0° | 109.4° |
C31 | C33 | N32 | 110.4° | 110.0° |
C31 | C33 | H20 | 124.8° | 125.0° |
C38 | C39 | C34 | 118.4° | 119.8° |
C39 | C38 | H23 | 119.6° | 119.7° |
C38 | C39 | H24 | 120.8° | 120.1° |
C27 | C18 | C13 | 110.1° | 109.5° |
C27 | C18 | H13 | 109.0° | 109.6° |
C18 | C27 | H14 | 108.5° | 109.4° |
C18 | C27 | H15 | 108.5° | 109.5° |
C18 | C13 | C14 | 111.7° | 109.3° |
C18 | C13 | H9 | 108.9° | 109.5° |
C18 | C13 | H10 | 108.9° | 109.6° |
C13 | C18 | H13 | 109.0° | 109.5° |
C39 | C34 | N32 | 130.4° | 133.5° |
C34 | C39 | H24 | 120.8° | 120.1° |
C34 | N32 | C33 | 108.4° | 109.8° |
C34 | N32 | C44 | 125.8° | 125.1° |
C7 | N6 | C5 | 115.8° | 120.8° |
N6 | C7 | C8 | 124.3° | 119.1° |
N6 | C7 | H8 | 117.8° | 120.4° |
N6 | C5 | N15 | 116.9° | 119.0° |
N6 | C5 | N10 | 125.9° | 121.9° |
C33 | N32 | C44 | 125.8° | 125.1° |
N32 | C33 | H20 | 124.8° | 125.0° |
C5 | N15 | C14 | 122.7° | 111.0° |
N15 | C5 | N10 | 116.8° | 119.1° |
N15 | C14 | C13 | 111.3° | 109.5° |
N15 | C14 | H3 | 109.0° | 109.4° |
N15 | C14 | H4 | 109.0° | 109.5° |
C7 | C8 | C2 | 123.9° | 120.9° |
C7 | C8 | C9 | 113.8° | 118.2° |
C8 | C7 | H8 | 117.9° | 120.5° |
N32 | C44 | H25 | 109.5° | 109.5° |
N32 | C44 | H26 | 109.5° | 109.5° |
N32 | C44 | H27 | 109.5° | 109.5° |
C5 | N10 | C9 | 115.8° | 121.0° |
C13 | C14 | H3 | 109.0° | 109.5° |
C13 | C14 | H4 | 109.0° | 109.5° |
C14 | C13 | H9 | 108.9° | 109.5° |
C14 | C13 | H10 | 108.9° | 109.5° |
O4 | N1 | C2 | 121.8° | 120.0° |
O4 | N1 | H1 | 119.1° | 120.0° |
N1 | O4 | H7 | 109.5° | 113.9° |
N1 | C2 | C8 | 115.6° | 120.0° |
N1 | C2 | O3 | 122.8° | 120.0° |
C2 | N1 | H1 | 119.1° | 120.0° |
C2 | C8 | C9 | 122.0° | 120.9° |
C8 | C2 | O3 | 121.4° | 120.0° |
C8 | C9 | N10 | 124.3° | 119.0° |
C8 | C9 | H2 | 117.8° | 120.5° |
N10 | C9 | H2 | 117.8° | 120.5° |
H3 | C14 | H4 | 109.5° | 109.5° |
H5 | C16 | H6 | 109.5° | 109.4° |
H9 | C13 | H10 | 109.5° | 109.5° |
H11 | C17 | H12 | 109.5° | 109.5° |
H14 | C27 | H15 | 109.5° | 109.5° |
H18 | C30 | H19 | 109.5° | 109.4° |
H25 | C44 | H26 | 109.5° | 109.5° |
H25 | C44 | H27 | 109.5° | 109.4° |
H26 | C44 | H27 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C37 | C36 | C35 | H21 | 180.0° | 180.0° |
C36 | C37 | C38 | H22 | 180.0° | 179.9° |
C37 | C36 | C35 | C31 | 179.6° | 179.9° |
C37 | C36 | C35 | C34 | 0.3° | 0.5° |
C36 | C37 | C38 | C39 | 0.1° | 0.7° |
C36 | C37 | C38 | H23 | 179.9° | 180.0° |
C35 | C36 | C37 | C38 | 0.0° | 0.1° |
C36 | C35 | C31 | C30 | 1.5° | 0.2° |
C36 | C35 | C31 | C34 | 179.4° | 179.6° |
C36 | C35 | C31 | C33 | 178.8° | 180.0° |
C36 | C35 | C34 | C39 | 0.3° | 0.1° |
C36 | C35 | C34 | N32 | 179.1° | 180.0° |
C35 | C36 | C37 | H22 | 179.9° | 180.0° |
C37 | C38 | C39 | H23 | 180.0° | 179.3° |
C37 | C38 | C39 | C34 | 0.0° | 1.1° |
C38 | C37 | C36 | H21 | 180.0° | 179.9° |
C37 | C38 | C39 | H24 | 180.0° | 179.8° |
N29 | C30 | C31 | H18 | 120.5° | 120.0° |
N29 | C30 | C31 | H19 | 120.6° | 120.0° |
C30 | N29 | C27 | H16 | 120.8° | 124.0° |
N29 | C30 | C31 | C35 | 84.9° | 80.3° |
N29 | C30 | C31 | C33 | 94.7° | 99.9° |
C30 | N29 | C27 | C18 | 155.2° | 180.0° |
C30 | N29 | C27 | H14 | 84.3° | 60.1° |
C30 | N29 | C27 | H15 | 34.6° | 59.9° |
N29 | C30 | H18 | H19 | 118.2° | 120.0° |
C31 | C30 | N29 | C27 | 51.4° | 180.0° |
C30 | C31 | C35 | C33 | 179.7° | 179.8° |
C30 | C31 | C35 | C34 | 179.0° | 179.8° |
C30 | C31 | C33 | N32 | 179.0° | 180.0° |
C31 | C30 | N29 | H16 | 172.2° | 56.0° |
C31 | C30 | H18 | H19 | 118.3° | 120.0° |
C30 | C31 | C33 | H20 | 1.0° | 0.2° |
N29 | C27 | C18 | C17 | 55.8° | 175.0° |
N29 | C27 | C18 | H14 | 120.6° | 120.0° |
N29 | C27 | C18 | H15 | 120.6° | 120.0° |
N29 | C27 | C18 | C13 | 176.5° | 65.3° |
N29 | C27 | C18 | H13 | 64.0° | 54.8° |
N29 | C27 | H14 | H15 | 118.2° | 120.0° |
C27 | N29 | C30 | H18 | 172.0° | 60.0° |
C27 | N29 | C30 | H19 | 69.2° | 60.0° |
C16 | C17 | C18 | H11 | 120.4° | 119.9° |
C16 | C17 | C18 | H12 | 120.5° | 120.0° |
C17 | C16 | N15 | H5 | 120.3° | 120.1° |
C17 | C16 | N15 | H6 | 120.2° | 120.0° |
C16 | C17 | C18 | C27 | 174.8° | 177.5° |
C16 | C17 | C18 | C13 | 53.6° | 57.6° |
C17 | C16 | N15 | C5 | 126.4° | 174.2° |
C17 | C16 | N15 | C14 | 54.9° | 61.7° |
C17 | C16 | H5 | H6 | 119.3° | 120.0° |
C16 | C17 | H11 | H12 | 118.6° | 120.1° |
C16 | C17 | C18 | H13 | 65.3° | 62.2° |
C18 | C17 | C16 | N15 | 54.1° | 59.2° |
C17 | C18 | C27 | C13 | 120.7° | 119.7° |
C17 | C18 | C27 | H13 | 119.8° | 120.2° |
C17 | C18 | C13 | H13 | 118.8° | 119.9° |
C17 | C18 | C13 | C14 | 54.1° | 57.7° |
C18 | C17 | C16 | H5 | 66.1° | 179.2° |
C18 | C17 | C16 | H6 | 174.3° | 60.8° |
C17 | C18 | C13 | H9 | 66.3° | 177.6° |
C17 | C18 | C13 | H10 | 174.4° | 62.3° |
C18 | C17 | H11 | H12 | 118.7° | 120.1° |
C17 | C18 | C27 | H14 | 64.8° | 65.0° |
C17 | C18 | C27 | H15 | 176.4° | 55.0° |
C31 | C35 | C34 | C39 | 179.9° | 179.8° |
C31 | C35 | C34 | N32 | 0.4° | 0.4° |
C35 | C31 | C33 | N32 | 0.7° | 0.2° |
C35 | C31 | C30 | H18 | 35.6° | 39.7° |
C35 | C31 | C30 | H19 | 154.5° | 159.7° |
C35 | C31 | C33 | H20 | 179.3° | 180.0° |
C31 | C35 | C36 | H21 | 0.3° | 0.0° |
C34 | C35 | C31 | C33 | 0.7° | 0.4° |
C35 | C34 | C39 | C38 | 0.2° | 0.7° |
C35 | C34 | C39 | N32 | 179.3° | 179.8° |
C35 | C34 | N32 | C33 | 0.0° | 0.2° |
C35 | C34 | N32 | C44 | 179.5° | 179.8° |
C34 | C35 | C36 | H21 | 179.7° | 179.5° |
C35 | C34 | C39 | H24 | 179.8° | 179.8° |
C16 | N15 | C5 | N6 | 10.1° | 124.0° |
C16 | N15 | C5 | C14 | 178.6° | 124.2° |
C16 | N15 | C5 | N10 | 177.5° | 55.8° |
C16 | N15 | C14 | C13 | 55.9° | 61.7° |
C16 | N15 | C14 | H3 | 64.4° | 58.3° |
C16 | N15 | C14 | H4 | 176.2° | 178.3° |
N15 | C16 | H5 | H6 | 119.2° | 119.9° |
N15 | C16 | C17 | H11 | 66.4° | 60.8° |
N15 | C16 | C17 | H12 | 174.5° | 179.1° |
C31 | C33 | N32 | C34 | 0.5° | 0.0° |
C31 | C33 | N32 | H20 | 180.0° | 179.8° |
C31 | C33 | N32 | C44 | 179.0° | 180.0° |
C33 | C31 | C30 | H18 | 144.8° | 140.0° |
C33 | C31 | C30 | H19 | 25.9° | 20.1° |
C38 | C39 | C34 | H24 | 180.0° | 179.1° |
C38 | C39 | C34 | N32 | 179.1° | 179.1° |
C39 | C38 | C37 | H22 | 179.9° | 179.2° |
C27 | C18 | C13 | H13 | 119.6° | 120.2° |
C27 | C18 | C13 | C14 | 175.7° | 177.6° |
C27 | C18 | C13 | H9 | 55.4° | 62.5° |
C27 | C18 | C13 | H10 | 63.9° | 57.6° |
C27 | C18 | C17 | H11 | 54.4° | 57.6° |
C27 | C18 | C17 | H12 | 64.7° | 62.5° |
C18 | C27 | H14 | H15 | 118.2° | 120.0° |
C18 | C27 | N29 | H16 | 34.4° | 56.0° |
C18 | C13 | C14 | N15 | 55.6° | 59.2° |
C18 | C13 | C14 | H9 | 120.3° | 119.9° |
C18 | C13 | C14 | H10 | 120.4° | 120.0° |
C18 | C13 | C14 | H3 | 64.6° | 60.8° |
C18 | C13 | C14 | H4 | 175.9° | 179.2° |
C18 | C13 | H9 | H10 | 119.0° | 120.2° |
C13 | C18 | C17 | H11 | 66.9° | 62.3° |
C13 | C18 | C17 | H12 | 174.0° | 177.6° |
C13 | C18 | C27 | H14 | 55.9° | 54.7° |
C13 | C18 | C27 | H15 | 63.0° | 174.7° |
C39 | C34 | N32 | C33 | 179.4° | 179.9° |
C39 | C34 | N32 | C44 | 1.1° | 0.1° |
C34 | C39 | C38 | H23 | 179.9° | 179.6° |
C34 | N32 | C33 | C44 | 179.5° | 180.0° |
C34 | N32 | C33 | H20 | 179.5° | 179.8° |
N32 | C34 | C39 | H24 | 0.9° | 0.1° |
C34 | N32 | C44 | H25 | 180.0° | 89.9° |
C34 | N32 | C44 | H26 | 60.0° | 150.0° |
C34 | N32 | C44 | H27 | 60.0° | 30.0° |
C7 | N6 | C5 | N15 | 168.5° | 179.7° |
N6 | C7 | C8 | H8 | 180.0° | 180.0° |
C7 | N6 | C5 | N10 | 3.1° | 0.1° |
N6 | C7 | C8 | C2 | 170.6° | 179.8° |
N6 | C7 | C8 | C9 | 2.8° | 0.2° |
N6 | C5 | N15 | N10 | 172.4° | 179.8° |
N6 | C5 | N15 | C14 | 168.5° | 0.2° |
C5 | N6 | C7 | C8 | 0.1° | 0.1° |
N6 | C5 | N10 | C9 | 2.7° | 0.2° |
C5 | N6 | C7 | H8 | 179.9° | 179.9° |
C33 | N32 | C44 | H25 | 0.6° | 90.0° |
C33 | N32 | C44 | H26 | 119.4° | 30.0° |
C33 | N32 | C44 | H27 | 120.6° | 150.0° |
C5 | N15 | C14 | C13 | 125.4° | 174.2° |
N15 | C5 | N10 | C9 | 168.9° | 180.0° |
C5 | N15 | C14 | H3 | 114.3° | 65.8° |
C5 | N15 | C14 | H4 | 5.1° | 54.1° |
C5 | N15 | C16 | H5 | 113.3° | 54.1° |
C5 | N15 | C16 | H6 | 6.2° | 65.8° |
C14 | N15 | C5 | N10 | 3.9° | 180.0° |
N15 | C14 | C13 | H3 | 120.3° | 120.0° |
N15 | C14 | C13 | H4 | 120.3° | 120.0° |
N15 | C14 | H3 | H4 | 119.1° | 119.9° |
C14 | N15 | C16 | H5 | 65.4° | 178.2° |
C14 | N15 | C16 | H6 | 175.1° | 58.3° |
N15 | C14 | C13 | H9 | 64.7° | 179.1° |
N15 | C14 | C13 | H10 | 176.0° | 60.8° |
C7 | C8 | C2 | N1 | 37.1° | 0.4° |
C7 | C8 | C2 | C9 | 172.9° | 179.6° |
C7 | C8 | C9 | N10 | 3.2° | 0.4° |
C7 | C8 | C2 | O3 | 146.8° | 179.5° |
C7 | C8 | C9 | H2 | 176.8° | 179.5° |
C44 | N32 | C33 | H20 | 1.0° | 0.2° |
N32 | C44 | H25 | H26 | 120.0° | 120.0° |
N32 | C44 | H25 | H27 | 120.0° | 120.0° |
N32 | C44 | H26 | H27 | 120.0° | 120.0° |
C5 | N10 | C9 | C8 | 0.7° | 0.5° |
C5 | N10 | C9 | H2 | 179.3° | 179.5° |
C13 | C14 | H3 | H4 | 119.1° | 120.0° |
C14 | C13 | H9 | H10 | 119.0° | 120.1° |
C14 | C13 | C18 | H13 | 64.7° | 62.2° |
O4 | N1 | C2 | H1 | 180.0° | 179.8° |
O4 | N1 | C2 | C8 | 170.1° | 180.0° |
O4 | N1 | C2 | O3 | 6.0° | 0.1° |
N1 | C2 | C8 | O3 | 176.1° | 179.9° |
N1 | C2 | C8 | C9 | 135.8° | 180.0° |
C2 | N1 | O4 | H7 | 2.8° | 179.9° |
C2 | C8 | C9 | N10 | 170.4° | 180.0° |
C8 | C2 | N1 | H1 | 9.9° | 0.1° |
C2 | C8 | C9 | H2 | 9.7° | 0.1° |
C2 | C8 | C7 | H8 | 9.4° | 0.2° |
C8 | C9 | N10 | H2 | 180.0° | 179.9° |
C9 | C8 | C2 | O3 | 40.3° | 0.1° |
C9 | C8 | C7 | H8 | 177.2° | 179.8° |
O3 | C2 | N1 | H1 | 174.0° | 179.7° |
H1 | N1 | O4 | H7 | 177.2° | 0.2° |
H3 | C14 | C13 | H9 | 175.0° | 59.1° |
H3 | C14 | C13 | H10 | 55.7° | 179.2° |
H4 | C14 | C13 | H9 | 55.6° | 60.9° |
H4 | C14 | C13 | H10 | 63.7° | 59.2° |
H5 | C16 | C17 | H11 | 173.4° | 59.3° |
H5 | C16 | C17 | H12 | 54.3° | 60.8° |
H6 | C16 | C17 | H11 | 53.9° | 179.2° |
H6 | C16 | C17 | H12 | 65.2° | 59.1° |
H9 | C13 | C18 | H13 | 174.9° | 57.7° |
H10 | C13 | C18 | H13 | 55.6° | 177.8° |
H11 | C17 | C18 | H13 | 174.3° | 177.9° |
H12 | C17 | C18 | H13 | 55.2° | 57.8° |
H13 | C18 | C27 | H14 | 175.4° | 174.8° |
H13 | C18 | C27 | H15 | 56.6° | 65.2° |
H14 | C27 | N29 | H16 | 154.9° | 64.0° |
H15 | C27 | N29 | H16 | 86.2° | 176.0° |
H16 | N29 | C30 | H18 | 67.3° | 64.0° |
H16 | N29 | C30 | H19 | 51.6° | 176.0° |
H21 | C36 | C37 | H22 | 0.1° | 0.0° |
H22 | C37 | C38 | H23 | 0.1° | 0.1° |
H23 | C38 | C39 | H24 | 0.1° | 0.6° |
H25 | C44 | H26 | H27 | 120.0° | 120.0° |