RJH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C22 | sing | 1.43Å | 1.45Å | |
| O28 | C29 | sing | 1.43Å | 1.44Å | |
| C22 | C23 | sing | 1.53Å | 1.57Å | |
| C29 | C21 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.56Å | |
| C24 | O31 | sing | 1.43Å | 1.44Å | |
| C21 | N19 | sing | 1.47Å | 1.47Å | |
| C23 | N19 | sing | 1.47Å | 1.48Å | |
| C30 | O7 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| O7 | C4 | sing | 1.36Å | 1.41Å | |
| N19 | C18 | sing | 1.38Å | 1.32Å | |
| O31 | C32 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N9 | sing | 1.40Å | 1.41Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N9 | C25 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | CL8 | sing | 1.74Å | 1.76Å | |
| C18 | N10 | sing | 1.37Å | 1.33Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| N20 | C25 | sing | 1.35Å | 1.35Å | |
| N20 | C17 | sing | 1.41Å | 1.36Å | |
| C25 | O26 | doub | 1.22Å | 1.22Å | |
| N11 | N10 | sing | 1.40Å | 1.36Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.26Å | Aromatic |
| N10 | C14 | sing | 1.37Å | 1.30Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.49Å | Aromatic |
| C27 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.39Å | 1.46Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.34Å | Aromatic |
| C14 | N15 | sing | 1.34Å | 1.44Å | Aromatic |
| C16 | N15 | doub | 1.31Å | 1.27Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| N9 | H21 | sing | 0.97Å | 1.00Å | |
| N20 | H22 | sing | 0.97Å | 1.00Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O28 | C29 | 115.6° | 114.2° |
| O28 | C22 | C23 | 112.5° | 109.2° |
| O28 | C22 | H7 | 108.7° | 109.5° |
| O28 | C22 | H8 | 108.7° | 109.5° |
| O28 | C29 | C21 | 104.9° | 109.2° |
| O28 | C29 | H15 | 110.6° | 109.5° |
| O28 | C29 | H16 | 110.6° | 109.5° |
| C22 | C23 | C24 | 105.9° | 109.7° |
| C22 | C23 | N19 | 111.6° | 108.4° |
| C23 | C22 | H7 | 108.7° | 109.5° |
| C23 | C22 | H8 | 108.7° | 109.6° |
| C22 | C23 | H9 | 108.7° | 109.7° |
| C29 | C21 | N19 | 111.6° | 108.4° |
| C29 | C21 | H5 | 108.9° | 109.7° |
| C29 | C21 | H6 | 108.9° | 109.7° |
| C21 | C29 | H15 | 110.6° | 109.5° |
| C21 | C29 | H16 | 110.6° | 109.5° |
| C23 | C24 | O31 | 103.3° | 109.4° |
| C24 | C23 | N19 | 111.9° | 109.7° |
| C24 | C23 | H9 | 108.8° | 109.7° |
| C23 | C24 | H10 | 111.0° | 109.4° |
| C23 | C24 | H11 | 111.0° | 109.5° |
| C24 | O31 | C32 | 115.0° | 114.0° |
| O31 | C24 | H10 | 111.0° | 109.5° |
| O31 | C24 | H11 | 111.0° | 109.5° |
| C21 | N19 | C23 | 119.6° | 118.0° |
| C21 | N19 | C18 | 117.1° | 121.0° |
| N19 | C21 | H5 | 108.9° | 109.7° |
| N19 | C21 | H6 | 108.9° | 109.6° |
| C23 | N19 | C18 | 123.3° | 121.0° |
| N19 | C23 | H9 | 109.8° | 109.7° |
| C30 | O7 | C4 | 122.5° | 117.0° |
| O7 | C30 | H17 | 109.5° | 109.5° |
| O7 | C30 | H18 | 109.5° | 109.5° |
| O7 | C30 | H19 | 109.5° | 109.4° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C3 | C2 | C1 | 120.7° | 120.0° |
| C3 | C2 | H1 | 119.6° | 120.0° |
| C2 | C3 | H2 | 119.6° | 120.0° |
| C3 | C4 | O7 | 121.9° | 120.0° |
| C3 | C4 | C5 | 118.4° | 120.0° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C2 | C1 | N9 | 116.0° | 120.0° |
| C2 | C1 | C6 | 119.3° | 120.0° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| O7 | C4 | C5 | 119.6° | 120.0° |
| N19 | C18 | N10 | 118.1° | 120.6° |
| N19 | C18 | C17 | 122.1° | 120.6° |
| O31 | C32 | H23 | 109.5° | 109.5° |
| O31 | C32 | H24 | 109.5° | 109.4° |
| O31 | C32 | H25 | 109.5° | 109.5° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | CL8 | 120.4° | 120.0° |
| N9 | C1 | C6 | 124.5° | 120.0° |
| C1 | N9 | C25 | 127.8° | 120.0° |
| C1 | N9 | H21 | 116.1° | 120.0° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C1 | C6 | H20 | 120.0° | 120.0° |
| N9 | C25 | N20 | 115.6° | 120.0° |
| N9 | C25 | O26 | 122.2° | 120.0° |
| C25 | N9 | H21 | 116.1° | 119.9° |
| C6 | C5 | CL8 | 119.1° | 120.0° |
| C5 | C6 | H20 | 120.0° | 120.1° |
| N10 | C18 | C17 | 119.2° | 118.8° |
| C18 | N10 | N11 | 132.7° | 132.6° |
| C18 | N10 | C14 | 121.6° | 119.7° |
| C18 | C17 | N20 | 121.8° | 120.4° |
| C18 | C17 | C16 | 120.1° | 119.1° |
| C25 | N20 | C17 | 131.2° | 120.0° |
| N20 | C25 | O26 | 122.3° | 120.0° |
| C25 | N20 | H22 | 114.4° | 120.0° |
| N20 | C17 | C16 | 118.0° | 120.5° |
| C17 | N20 | H22 | 114.4° | 120.0° |
| N10 | N11 | C12 | 112.6° | 108.9° |
| N11 | N10 | C14 | 105.4° | 107.7° |
| N11 | C12 | C27 | 124.7° | 125.5° |
| N11 | C12 | C13 | 106.2° | 109.0° |
| N10 | C14 | C13 | 112.7° | 106.8° |
| N10 | C14 | N15 | 121.1° | 120.8° |
| C17 | C16 | N15 | 116.5° | 120.4° |
| C17 | C16 | H4 | 121.7° | 119.8° |
| C27 | C12 | C13 | 129.1° | 125.5° |
| C12 | C27 | H12 | 109.5° | 109.5° |
| C12 | C27 | H13 | 109.5° | 109.5° |
| C12 | C27 | H14 | 109.5° | 109.5° |
| C12 | C13 | C14 | 103.1° | 107.6° |
| C12 | C13 | H3 | 128.5° | 126.2° |
| C13 | C14 | N15 | 126.1° | 132.4° |
| C14 | C13 | H3 | 128.4° | 126.2° |
| C14 | N15 | C16 | 121.2° | 121.2° |
| N15 | C16 | H4 | 121.8° | 119.9° |
| H5 | C21 | H6 | 109.5° | 109.6° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H12 | C27 | H13 | 109.5° | 109.5° |
| H12 | C27 | H14 | 109.5° | 109.4° |
| H13 | C27 | H14 | 109.4° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H17 | C30 | H18 | 109.5° | 109.5° |
| H17 | C30 | H19 | 109.5° | 109.5° |
| H18 | C30 | H19 | 109.5° | 109.4° |
| H23 | C32 | H24 | 109.4° | 109.5° |
| H23 | C32 | H25 | 109.4° | 109.5° |
| H24 | C32 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C22 | C23 | H7 | 120.4° | 119.9° |
| O28 | C22 | C23 | H8 | 120.5° | 120.0° |
| C22 | O28 | C29 | C21 | 66.3° | 62.6° |
| O28 | C22 | C23 | C24 | 87.5° | 172.0° |
| O28 | C22 | C23 | N19 | 34.6° | 52.3° |
| O28 | C22 | H7 | H8 | 118.7° | 120.1° |
| O28 | C22 | C23 | H9 | 155.8° | 67.4° |
| C22 | O28 | C29 | H15 | 53.0° | 57.3° |
| C22 | O28 | C29 | H16 | 174.4° | 177.5° |
| C29 | O28 | C22 | C23 | 56.0° | 62.6° |
| O28 | C29 | C21 | H15 | 119.3° | 119.9° |
| O28 | C29 | C21 | H16 | 119.3° | 120.0° |
| O28 | C29 | C21 | N19 | 57.8° | 52.3° |
| O28 | C29 | C21 | H5 | 178.1° | 67.4° |
| O28 | C29 | C21 | H6 | 62.5° | 172.0° |
| C29 | O28 | C22 | H7 | 176.5° | 177.5° |
| C29 | O28 | C22 | H8 | 64.4° | 57.4° |
| O28 | C29 | H15 | H16 | 122.2° | 120.2° |
| C22 | C23 | C24 | N19 | 121.8° | 118.9° |
| C22 | C23 | C24 | H9 | 116.7° | 120.6° |
| C22 | C23 | C24 | O31 | 139.6° | 48.2° |
| C22 | C23 | N19 | C21 | 32.4° | 50.5° |
| C22 | C23 | N19 | H9 | 120.5° | 119.7° |
| C22 | C23 | N19 | C18 | 146.9° | 129.5° |
| C23 | C22 | H7 | H8 | 118.6° | 120.1° |
| C22 | C23 | C24 | H10 | 101.4° | 71.7° |
| C22 | C23 | C24 | H11 | 20.6° | 168.2° |
| C29 | C21 | N19 | H5 | 120.3° | 119.8° |
| C29 | C21 | N19 | H6 | 120.3° | 119.8° |
| C29 | C21 | N19 | C23 | 45.6° | 50.5° |
| C29 | C21 | N19 | C18 | 133.8° | 129.5° |
| C29 | C21 | H5 | H6 | 119.0° | 120.6° |
| C21 | C29 | H15 | H16 | 122.1° | 120.1° |
| C23 | C24 | O31 | H10 | 119.0° | 119.9° |
| C23 | C24 | O31 | H11 | 119.0° | 120.0° |
| C24 | C23 | N19 | C21 | 86.1° | 170.2° |
| C24 | C23 | N19 | H9 | 120.9° | 120.6° |
| C24 | C23 | N19 | C18 | 94.5° | 9.8° |
| C23 | C24 | O31 | C32 | 172.6° | 175.4° |
| C24 | C23 | C22 | H7 | 32.9° | 68.0° |
| C24 | C23 | C22 | H8 | 152.0° | 52.0° |
| C23 | C24 | H10 | H11 | 122.9° | 120.0° |
| O31 | C24 | C23 | N19 | 98.6° | 70.7° |
| O31 | C24 | C23 | H9 | 23.0° | 168.8° |
| O31 | C24 | H10 | H11 | 122.9° | 120.1° |
| C24 | O31 | C32 | H23 | 180.0° | 175.1° |
| C24 | O31 | C32 | H24 | 60.0° | 55.1° |
| C24 | O31 | C32 | H25 | 60.0° | 64.8° |
| C21 | N19 | C23 | C18 | 179.3° | 180.0° |
| C21 | N19 | C18 | N10 | 118.0° | 112.9° |
| C21 | N19 | C18 | C17 | 53.2° | 67.1° |
| N19 | C21 | H5 | H6 | 119.0° | 120.4° |
| C21 | N19 | C23 | H9 | 153.0° | 69.2° |
| N19 | C21 | C29 | H15 | 61.5° | 67.6° |
| N19 | C21 | C29 | H16 | 177.1° | 172.3° |
| C23 | N19 | C18 | N10 | 61.4° | 67.1° |
| C23 | N19 | C18 | C17 | 127.5° | 112.9° |
| C23 | N19 | C21 | H5 | 165.9° | 69.2° |
| C23 | N19 | C21 | H6 | 74.7° | 170.3° |
| N19 | C23 | C22 | H7 | 155.0° | 172.2° |
| N19 | C23 | C22 | H8 | 85.9° | 67.7° |
| N19 | C23 | C24 | H10 | 20.4° | 169.4° |
| N19 | C23 | C24 | H11 | 142.4° | 49.3° |
| C30 | O7 | C4 | C3 | 17.6° | 0.1° |
| C30 | O7 | C4 | C5 | 166.5° | 179.9° |
| O7 | C30 | H17 | H18 | 120.0° | 120.1° |
| O7 | C30 | H17 | H19 | 120.0° | 119.9° |
| O7 | C30 | H18 | H19 | 120.0° | 119.9° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | O7 | 176.5° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C1 | N9 | 178.6° | 180.0° |
| C3 | C2 | C1 | C6 | 2.3° | 0.3° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C3 | C4 | O7 | C5 | 175.9° | 179.9° |
| C3 | C4 | C5 | C6 | 2.0° | 0.3° |
| C3 | C4 | C5 | CL8 | 179.2° | 180.0° |
| C4 | C3 | C2 | H1 | 179.2° | 180.0° |
| C2 | C1 | N9 | C6 | 176.0° | 179.7° |
| C2 | C1 | N9 | C25 | 172.1° | 26.8° |
| C2 | C1 | C6 | C5 | 3.7° | 0.6° |
| C1 | C2 | C3 | H2 | 179.2° | 179.9° |
| C2 | C1 | C6 | H20 | 176.3° | 179.7° |
| C2 | C1 | N9 | H21 | 7.9° | 153.2° |
| O7 | C4 | C5 | C6 | 178.0° | 179.8° |
| O7 | C4 | C5 | CL8 | 3.2° | 0.1° |
| O7 | C4 | C3 | H2 | 3.5° | 0.1° |
| C4 | O7 | C30 | H17 | 180.0° | 60.1° |
| C4 | O7 | C30 | H18 | 60.0° | 60.0° |
| C4 | O7 | C30 | H19 | 60.0° | 179.9° |
| N19 | C18 | N10 | C17 | 171.4° | 179.9° |
| N19 | C18 | C17 | N20 | 7.6° | 0.0° |
| N19 | C18 | N10 | N11 | 0.7° | 0.2° |
| N19 | C18 | N10 | C14 | 173.3° | 180.0° |
| N19 | C18 | C17 | C16 | 176.1° | 180.0° |
| C18 | N19 | C21 | H5 | 13.5° | 110.8° |
| C18 | N19 | C21 | H6 | 105.9° | 9.7° |
| C18 | N19 | C23 | H9 | 26.4° | 110.8° |
| C32 | O31 | C24 | H10 | 53.6° | 64.6° |
| C32 | O31 | C24 | H11 | 68.4° | 55.5° |
| O31 | C32 | H23 | H24 | 120.0° | 119.9° |
| O31 | C32 | H23 | H25 | 120.0° | 120.0° |
| O31 | C32 | H24 | H25 | 120.0° | 120.0° |
| C4 | C5 | C6 | C1 | 3.6° | 0.6° |
| C4 | C5 | C6 | CL8 | 178.8° | 179.7° |
| C5 | C4 | C3 | H2 | 179.4° | 179.9° |
| C4 | C5 | C6 | H20 | 176.4° | 179.7° |
| C1 | N9 | C25 | H21 | 180.0° | 180.0° |
| N9 | C1 | C6 | C5 | 179.6° | 179.7° |
| C1 | N9 | C25 | N20 | 179.7° | 178.6° |
| C1 | N9 | C25 | O26 | 0.2° | 1.5° |
| N9 | C1 | C2 | H1 | 1.4° | 0.1° |
| N9 | C1 | C6 | H20 | 0.4° | 0.0° |
| C6 | C1 | N9 | C25 | 3.9° | 152.9° |
| C1 | C6 | C5 | H20 | 180.0° | 179.7° |
| C1 | C6 | C5 | CL8 | 177.6° | 179.7° |
| C6 | C1 | C2 | H1 | 177.7° | 179.8° |
| C6 | C1 | N9 | H21 | 176.1° | 27.2° |
| N9 | C25 | N20 | O26 | 180.0° | 180.0° |
| N9 | C25 | N20 | C17 | 177.6° | 175.5° |
| N9 | C25 | N20 | H22 | 2.4° | 4.5° |
| CL8 | C5 | C6 | H20 | 2.4° | 0.0° |
| N10 | C18 | C17 | N20 | 178.7° | 180.0° |
| C18 | N10 | N11 | C14 | 173.5° | 179.8° |
| C18 | N10 | N11 | C12 | 175.3° | 179.9° |
| N10 | C18 | C17 | C16 | 5.1° | 0.1° |
| C18 | N10 | C14 | C13 | 175.5° | 180.0° |
| C18 | N10 | C14 | N15 | 2.6° | 0.0° |
| C18 | C17 | N20 | C25 | 129.0° | 126.8° |
| C18 | C17 | N20 | C16 | 176.3° | 180.0° |
| C17 | C18 | N10 | N11 | 170.8° | 179.7° |
| C17 | C18 | N10 | C14 | 1.8° | 0.0° |
| C18 | C17 | C16 | N15 | 3.7° | 0.1° |
| C18 | C17 | C16 | H4 | 176.3° | 180.0° |
| C18 | C17 | N20 | H22 | 51.1° | 53.2° |
| C25 | N20 | C17 | H22 | 180.0° | 180.0° |
| C25 | N20 | C17 | C16 | 54.7° | 53.1° |
| N20 | C25 | N9 | H21 | 0.3° | 1.5° |
| C17 | N20 | C25 | O26 | 2.3° | 4.5° |
| N20 | C17 | C16 | N15 | 179.9° | 180.0° |
| N20 | C17 | C16 | H4 | 0.1° | 0.0° |
| O26 | C25 | N9 | H21 | 179.8° | 178.5° |
| O26 | C25 | N20 | H22 | 177.7° | 175.5° |
| N10 | N11 | C12 | C27 | 179.5° | 179.9° |
| N10 | N11 | C12 | C13 | 1.7° | 0.4° |
| N11 | N10 | C14 | C13 | 1.1° | 0.2° |
| N11 | N10 | C14 | N15 | 177.0° | 179.8° |
| C12 | N11 | N10 | C14 | 1.8° | 0.4° |
| N11 | C12 | C27 | C13 | 178.5° | 179.7° |
| N11 | C12 | C13 | C14 | 1.0° | 0.2° |
| N11 | C12 | C13 | H3 | 179.0° | 179.8° |
| N11 | C12 | C27 | H12 | 0.0° | 89.7° |
| N11 | C12 | C27 | H13 | 120.0° | 30.3° |
| N11 | C12 | C27 | H14 | 120.0° | 150.3° |
| N10 | C14 | C13 | C12 | 0.1° | 0.0° |
| N10 | C14 | C13 | N15 | 178.0° | 180.0° |
| N10 | C14 | N15 | C16 | 4.0° | 0.0° |
| N10 | C14 | C13 | H3 | 179.9° | 180.0° |
| C17 | C16 | N15 | C14 | 0.7° | 0.0° |
| C17 | C16 | N15 | H4 | 180.0° | 180.0° |
| C16 | C17 | N20 | H22 | 125.3° | 126.9° |
| C27 | C12 | C13 | C14 | 179.7° | 180.0° |
| C27 | C12 | C13 | H3 | 0.3° | 0.1° |
| C12 | C27 | H12 | H13 | 120.0° | 120.1° |
| C12 | C27 | H12 | H14 | 120.0° | 120.0° |
| C12 | C27 | H13 | H14 | 120.0° | 120.0° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | N15 | 177.9° | 180.0° |
| C13 | C12 | C27 | H12 | 178.5° | 89.9° |
| C13 | C12 | C27 | H13 | 58.5° | 150.0° |
| C13 | C12 | C27 | H14 | 61.5° | 30.0° |
| C13 | C14 | N15 | C16 | 173.9° | 180.0° |
| N15 | C14 | C13 | H3 | 2.1° | 0.0° |
| C14 | N15 | C16 | H4 | 179.3° | 180.0° |
| H1 | C2 | C3 | H2 | 0.8° | 0.0° |
| H5 | C21 | C29 | H15 | 58.9° | 172.7° |
| H5 | C21 | C29 | H16 | 62.6° | 52.5° |
| H6 | C21 | C29 | H15 | 178.2° | 52.1° |
| H6 | C21 | C29 | H16 | 56.8° | 68.0° |
| H7 | C22 | C23 | H9 | 83.8° | 52.6° |
| H8 | C22 | C23 | H9 | 35.3° | 172.6° |
| H9 | C23 | C24 | H10 | 142.0° | 48.8° |
| H9 | C23 | C24 | H11 | 96.0° | 71.2° |
| H12 | C27 | H13 | H14 | 120.0° | 120.0° |
| H17 | C30 | H18 | H19 | 120.0° | 120.0° |
| H23 | C32 | H24 | H25 | 119.9° | 120.1° |
