JJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | C33 | sing | 1.51Å | 1.51Å | |
| O35 | C33 | doub | 1.21Å | 1.17Å | |
| C33 | N32 | sing | 1.35Å | 1.43Å | |
| N32 | C17 | sing | 1.40Å | 1.43Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N05 | sing | 1.40Å | 1.45Å | |
| C23 | O22 | sing | 1.34Å | 1.30Å | Aromatic |
| C23 | C24 | doub | 1.35Å | 1.39Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.31Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| O22 | C07 | sing | 1.35Å | 1.31Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.31Å | Aromatic |
| N05 | C04 | sing | 1.46Å | 1.47Å | |
| N05 | C06 | sing | 1.35Å | 1.46Å | |
| C04 | C09 | sing | 1.51Å | 1.54Å | |
| C04 | C03 | sing | 1.51Å | 1.54Å | |
| C24 | C25 | sing | 1.40Å | 1.44Å | Aromatic |
| C07 | C06 | sing | 1.47Å | 1.54Å | |
| C07 | C25 | doub | 1.37Å | 1.40Å | Aromatic |
| C09 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| O08 | C03 | doub | 1.21Å | 1.19Å | |
| C06 | O21 | doub | 1.22Å | 1.18Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | N02 | sing | 1.35Å | 1.45Å | |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| N02 | C01 | sing | 1.46Å | 1.45Å | |
| C01 | C26 | sing | 1.51Å | 1.53Å | |
| C31 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C31 | H19 | sing | 1.08Å | 1.08Å | |
| C34 | H20 | sing | 1.09Å | 1.10Å | |
| C34 | H21 | sing | 1.09Å | 1.10Å | |
| N02 | H23 | sing | 0.97Å | 1.00Å | |
| N32 | H24 | sing | 0.97Å | 1.00Å | |
| C34 | CL1 | sing | 1.80Å | 1.78Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | C33 | O35 | 121.0° | 120.0° |
| C34 | C33 | N32 | 116.8° | 120.0° |
| C33 | C34 | H20 | 109.6° | 109.5° |
| C33 | C34 | H21 | 109.6° | 109.5° |
| C33 | C34 | CL1 | 108.9° | 109.4° |
| O35 | C33 | N32 | 122.1° | 120.0° |
| C33 | N32 | C17 | 124.8° | 120.0° |
| C33 | N32 | H24 | 117.6° | 120.0° |
| N32 | C17 | C18 | 127.1° | 120.0° |
| N32 | C17 | C16 | 113.7° | 120.0° |
| C17 | N32 | H24 | 117.6° | 120.0° |
| C18 | C17 | C16 | 119.2° | 119.9° |
| C17 | C18 | C19 | 119.2° | 120.1° |
| C17 | C18 | H12 | 120.4° | 120.0° |
| C17 | C16 | C15 | 121.9° | 119.9° |
| C17 | C16 | H11 | 119.0° | 120.1° |
| C18 | C19 | C20 | 120.5° | 120.1° |
| C19 | C18 | H12 | 120.4° | 119.9° |
| C18 | C19 | H13 | 119.7° | 120.0° |
| C16 | C15 | C20 | 120.2° | 119.9° |
| C16 | C15 | N05 | 111.1° | 120.1° |
| C15 | C16 | H11 | 119.1° | 120.0° |
| C19 | C20 | C15 | 119.0° | 120.1° |
| C19 | C20 | H3 | 120.5° | 120.0° |
| C20 | C19 | H13 | 119.7° | 119.9° |
| C20 | C15 | N05 | 128.6° | 120.0° |
| C15 | C20 | H3 | 120.5° | 120.0° |
| C15 | N05 | C04 | 107.5° | 120.0° |
| C15 | N05 | C06 | 123.8° | 120.0° |
| O22 | C23 | C24 | 109.1° | 108.7° |
| C23 | O22 | C07 | 113.3° | 109.4° |
| O22 | C23 | H14 | 125.4° | 125.6° |
| C23 | C24 | C25 | 103.9° | 107.1° |
| C23 | C24 | H4 | 128.1° | 126.4° |
| C24 | C23 | H14 | 125.4° | 125.7° |
| N11 | C10 | C09 | 122.5° | 120.7° |
| C10 | N11 | C12 | 120.5° | 121.8° |
| N11 | C10 | H1 | 118.7° | 119.6° |
| C10 | C09 | C04 | 117.9° | 120.4° |
| C10 | C09 | C14 | 119.0° | 119.2° |
| C09 | C10 | H1 | 118.7° | 119.6° |
| O22 | C07 | C06 | 127.7° | 126.0° |
| O22 | C07 | C25 | 106.6° | 108.0° |
| N11 | C12 | C13 | 120.0° | 120.8° |
| N11 | C12 | H9 | 120.0° | 119.6° |
| C04 | N05 | C06 | 128.4° | 120.0° |
| N05 | C04 | C09 | 108.7° | 109.5° |
| N05 | C04 | C03 | 123.8° | 109.5° |
| N05 | C04 | H8 | 102.4° | 109.5° |
| N05 | C06 | C07 | 121.4° | 120.0° |
| N05 | C06 | O21 | 119.7° | 120.0° |
| C09 | C04 | C03 | 114.7° | 109.5° |
| C04 | C09 | C14 | 123.0° | 120.4° |
| C09 | C04 | H8 | 101.8° | 109.4° |
| C04 | C03 | O08 | 119.3° | 120.0° |
| C04 | C03 | N02 | 119.8° | 120.0° |
| C03 | C04 | H8 | 101.8° | 109.5° |
| C24 | C25 | C07 | 107.1° | 106.7° |
| C25 | C24 | H4 | 128.0° | 126.5° |
| C24 | C25 | H15 | 126.4° | 126.6° |
| C06 | C07 | C25 | 125.7° | 126.0° |
| C07 | C06 | O21 | 119.0° | 120.0° |
| C07 | C25 | H15 | 126.5° | 126.7° |
| C09 | C14 | C13 | 116.5° | 118.4° |
| C09 | C14 | H10 | 121.8° | 120.8° |
| O08 | C03 | N02 | 120.8° | 120.0° |
| C12 | C13 | C14 | 121.4° | 119.2° |
| C12 | C13 | H2 | 119.3° | 120.4° |
| C13 | C12 | H9 | 120.0° | 119.6° |
| C03 | N02 | C01 | 124.6° | 120.0° |
| C03 | N02 | H23 | 117.7° | 120.0° |
| C14 | C13 | H2 | 119.3° | 120.4° |
| C13 | C14 | H10 | 121.8° | 120.8° |
| N02 | C01 | C26 | 121.2° | 109.4° |
| N02 | C01 | H6 | 106.5° | 109.5° |
| N02 | C01 | H7 | 106.5° | 109.5° |
| C01 | N02 | H23 | 117.7° | 120.1° |
| C01 | C26 | C31 | 123.4° | 120.0° |
| C01 | C26 | C27 | 116.4° | 120.0° |
| C26 | C01 | H6 | 106.5° | 109.5° |
| C26 | C01 | H7 | 106.5° | 109.4° |
| C26 | C31 | C30 | 119.4° | 120.0° |
| C31 | C26 | C27 | 120.2° | 120.0° |
| C26 | C31 | H19 | 120.3° | 120.0° |
| C31 | C30 | C29 | 120.1° | 120.0° |
| C31 | C30 | H18 | 119.9° | 120.0° |
| C30 | C31 | H19 | 120.3° | 120.0° |
| C26 | C27 | C28 | 120.3° | 120.0° |
| C26 | C27 | H16 | 119.9° | 120.0° |
| C30 | C29 | C28 | 120.4° | 120.0° |
| C30 | C29 | H17 | 119.8° | 120.0° |
| C29 | C30 | H18 | 120.0° | 120.0° |
| C27 | C28 | C29 | 119.6° | 120.0° |
| C27 | C28 | H5 | 120.2° | 120.0° |
| C28 | C27 | H16 | 119.8° | 120.0° |
| C29 | C28 | H5 | 120.2° | 120.0° |
| C28 | C29 | H17 | 119.8° | 120.0° |
| H6 | C01 | H7 | 109.4° | 109.5° |
| H20 | C34 | H21 | 109.5° | 109.5° |
| H20 | C34 | CL1 | 109.6° | 109.5° |
| H21 | C34 | CL1 | 109.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | C33 | O35 | N32 | 177.0° | 180.0° |
| C34 | C33 | N32 | C17 | 178.9° | 176.0° |
| C33 | C34 | H20 | H21 | 120.3° | 120.0° |
| C33 | C34 | H20 | CL1 | 119.5° | 120.0° |
| C33 | C34 | H21 | CL1 | 119.5° | 120.0° |
| C34 | C33 | N32 | H24 | 1.1° | 4.0° |
| O35 | C33 | N32 | C17 | 1.7° | 4.0° |
| O35 | C33 | C34 | H20 | 25.9° | 120.0° |
| O35 | C33 | C34 | H21 | 146.1° | 120.0° |
| O35 | C33 | N32 | H24 | 178.2° | 176.0° |
| O35 | C33 | C34 | CL1 | 94.0° | 0.0° |
| C33 | N32 | C17 | H24 | 180.0° | 180.0° |
| C33 | N32 | C17 | C18 | 28.1° | 34.3° |
| C33 | N32 | C17 | C16 | 154.8° | 146.5° |
| N32 | C33 | C34 | H20 | 156.9° | 60.0° |
| N32 | C33 | C34 | H21 | 36.7° | 60.0° |
| N32 | C33 | C34 | CL1 | 83.2° | 180.0° |
| N32 | C17 | C18 | C16 | 177.0° | 179.2° |
| N32 | C17 | C18 | C19 | 177.8° | 180.0° |
| N32 | C17 | C16 | C15 | 179.1° | 179.7° |
| N32 | C17 | C16 | H11 | 1.0° | 0.3° |
| N32 | C17 | C18 | H12 | 2.2° | 0.8° |
| C17 | C18 | C19 | H12 | 180.0° | 179.1° |
| C18 | C17 | C16 | C15 | 1.7° | 0.5° |
| C17 | C18 | C19 | C20 | 0.8° | 0.6° |
| C18 | C17 | C16 | H11 | 178.3° | 179.5° |
| C17 | C18 | C19 | H13 | 179.2° | 180.0° |
| C18 | C17 | N32 | H24 | 151.9° | 145.8° |
| C16 | C17 | C18 | C19 | 0.8° | 0.8° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 2.5° | 0.0° |
| C17 | C16 | C15 | N05 | 179.3° | 179.7° |
| C16 | C17 | C18 | H12 | 179.2° | 180.0° |
| C16 | C17 | N32 | H24 | 25.3° | 33.5° |
| C18 | C19 | C20 | H13 | 180.0° | 179.4° |
| C18 | C19 | C20 | C15 | 1.6° | 0.0° |
| C18 | C19 | C20 | H3 | 178.4° | 179.9° |
| C16 | C15 | C20 | C19 | 2.4° | 0.3° |
| C16 | C15 | C20 | N05 | 176.2° | 179.7° |
| C16 | C15 | N05 | C04 | 59.7° | 71.4° |
| C16 | C15 | N05 | C06 | 115.7° | 108.6° |
| C16 | C15 | C20 | H3 | 177.6° | 179.8° |
| C19 | C20 | C15 | H3 | 180.0° | 179.9° |
| C19 | C20 | C15 | N05 | 178.6° | 180.0° |
| C20 | C19 | C18 | H12 | 179.2° | 179.7° |
| C20 | C15 | N05 | C04 | 116.8° | 108.9° |
| C20 | C15 | N05 | C06 | 67.9° | 71.1° |
| C20 | C15 | C16 | H11 | 177.5° | 179.9° |
| C15 | C20 | C19 | H13 | 178.4° | 179.4° |
| C15 | N05 | C04 | C06 | 175.1° | 180.0° |
| C15 | N05 | C04 | C09 | 55.4° | 6.8° |
| C15 | N05 | C04 | C03 | 165.3° | 113.2° |
| C15 | N05 | C06 | C07 | 3.3° | 175.2° |
| C15 | N05 | C06 | O21 | 178.0° | 4.9° |
| N05 | C15 | C20 | H3 | 1.4° | 0.1° |
| C15 | N05 | C04 | H8 | 51.8° | 126.8° |
| N05 | C15 | C16 | H11 | 0.7° | 0.3° |
| O22 | C23 | C24 | H14 | 180.0° | 179.9° |
| O22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C23 | O22 | C07 | C06 | 179.7° | 180.0° |
| C23 | O22 | C07 | C25 | 0.5° | 0.4° |
| O22 | C23 | C24 | H4 | 179.9° | 179.7° |
| C24 | C23 | O22 | C07 | 0.4° | 0.2° |
| C23 | C24 | C25 | H4 | 180.0° | 179.6° |
| C23 | C24 | C25 | C07 | 0.1° | 0.3° |
| C23 | C24 | C25 | H15 | 179.8° | 179.7° |
| N11 | C10 | C09 | H1 | 180.0° | 179.7° |
| N11 | C10 | C09 | C04 | 178.5° | 180.0° |
| N11 | C10 | C09 | C14 | 1.3° | 0.0° |
| C10 | N11 | C12 | C13 | 0.1° | 0.1° |
| C10 | N11 | C12 | H9 | 179.9° | 180.0° |
| C09 | C10 | N11 | C12 | 0.7° | 0.0° |
| C10 | C09 | C04 | N05 | 124.3° | 57.9° |
| C10 | C09 | C04 | C14 | 177.2° | 180.0° |
| C10 | C09 | C04 | C03 | 92.4° | 62.1° |
| C10 | C09 | C14 | C13 | 1.2° | 0.0° |
| C10 | C09 | C04 | H8 | 16.7° | 177.8° |
| C10 | C09 | C14 | H10 | 178.8° | 180.0° |
| O22 | C07 | C06 | N05 | 7.7° | 4.3° |
| O22 | C07 | C25 | C24 | 0.4° | 0.4° |
| O22 | C07 | C06 | C25 | 179.1° | 179.6° |
| O22 | C07 | C06 | O21 | 171.0° | 175.8° |
| C07 | O22 | C23 | H14 | 179.6° | 179.7° |
| O22 | C07 | C25 | H15 | 179.6° | 179.6° |
| N11 | C12 | C13 | H9 | 180.0° | 179.9° |
| N11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | N11 | C10 | H1 | 179.3° | 179.6° |
| N11 | C12 | C13 | H2 | 179.9° | 180.0° |
| N05 | C04 | C09 | C03 | 143.4° | 120.0° |
| N05 | C04 | C09 | H8 | 107.6° | 120.0° |
| N05 | C04 | C03 | H8 | 113.8° | 120.0° |
| C04 | N05 | C06 | C07 | 177.6° | 4.8° |
| N05 | C04 | C09 | C14 | 52.9° | 122.1° |
| N05 | C04 | C03 | O08 | 66.1° | 0.0° |
| C04 | N05 | C06 | O21 | 3.7° | 175.2° |
| N05 | C04 | C03 | N02 | 117.8° | 180.0° |
| C06 | N05 | C04 | C09 | 129.5° | 173.2° |
| C06 | N05 | C04 | C03 | 9.8° | 66.9° |
| N05 | C06 | C07 | O21 | 178.7° | 179.9° |
| N05 | C06 | C07 | C25 | 171.3° | 175.3° |
| C06 | N05 | C04 | H8 | 123.3° | 53.2° |
| C09 | C04 | C03 | H8 | 109.0° | 120.0° |
| C09 | C04 | C03 | O08 | 156.7° | 120.0° |
| C09 | C04 | C03 | N02 | 19.4° | 60.0° |
| C04 | C09 | C14 | C13 | 178.3° | 180.0° |
| C04 | C09 | C10 | H1 | 1.5° | 0.3° |
| C04 | C09 | C14 | H10 | 1.6° | 0.0° |
| C03 | C04 | C09 | C14 | 90.5° | 117.9° |
| C04 | C03 | O08 | N02 | 176.0° | 180.0° |
| C04 | C03 | N02 | C01 | 176.3° | 180.0° |
| C04 | C03 | N02 | H23 | 3.7° | 0.1° |
| C24 | C25 | C07 | C06 | 179.6° | 179.9° |
| C24 | C25 | C07 | H15 | 180.0° | 180.0° |
| C25 | C24 | C23 | H14 | 179.9° | 180.0° |
| C06 | C07 | C25 | H15 | 0.4° | 0.0° |
| C25 | C07 | C06 | O21 | 10.0° | 4.6° |
| C07 | C25 | C24 | H4 | 179.9° | 179.9° |
| C09 | C14 | C13 | C12 | 0.7° | 0.1° |
| C09 | C14 | C13 | H10 | 180.0° | 180.0° |
| C14 | C09 | C10 | H1 | 178.7° | 179.7° |
| C09 | C14 | C13 | H2 | 179.3° | 180.0° |
| C14 | C09 | C04 | H8 | 160.5° | 2.2° |
| O08 | C03 | N02 | C01 | 0.3° | 0.0° |
| O08 | C03 | C04 | H8 | 47.7° | 120.0° |
| O08 | C03 | N02 | H23 | 179.6° | 179.9° |
| C12 | C13 | C14 | H2 | 180.0° | 179.9° |
| C12 | C13 | C14 | H10 | 179.3° | 180.0° |
| C03 | N02 | C01 | H23 | 180.0° | 179.9° |
| C03 | N02 | C01 | C26 | 55.1° | 180.0° |
| C03 | N02 | C01 | H6 | 176.8° | 60.0° |
| C03 | N02 | C01 | H7 | 66.5° | 60.1° |
| N02 | C03 | C04 | H8 | 128.4° | 59.9° |
| C14 | C13 | C12 | H9 | 179.9° | 180.0° |
| N02 | C01 | C26 | H6 | 121.7° | 120.0° |
| N02 | C01 | C26 | H7 | 121.7° | 120.0° |
| N02 | C01 | C26 | C31 | 6.4° | 90.3° |
| N02 | C01 | C26 | C27 | 174.0° | 90.0° |
| N02 | C01 | H6 | H7 | 114.7° | 120.0° |
| C01 | C26 | C31 | C27 | 179.6° | 179.7° |
| C01 | C26 | C31 | C30 | 179.8° | 179.7° |
| C01 | C26 | C27 | C28 | 179.7° | 180.0° |
| C26 | C01 | H6 | H7 | 114.7° | 120.0° |
| C01 | C26 | C27 | H16 | 0.3° | 0.0° |
| C01 | C26 | C31 | H19 | 0.2° | 0.2° |
| C26 | C01 | N02 | H23 | 124.9° | 0.1° |
| C26 | C31 | C30 | H19 | 180.0° | 179.9° |
| C26 | C31 | C30 | C29 | 0.3° | 0.6° |
| C31 | C26 | C27 | C28 | 0.1° | 0.2° |
| C31 | C26 | C01 | H6 | 115.2° | 29.8° |
| C31 | C26 | C01 | H7 | 128.1° | 149.7° |
| C31 | C26 | C27 | H16 | 179.9° | 179.8° |
| C26 | C31 | C30 | H18 | 179.6° | 179.8° |
| C30 | C31 | C26 | C27 | 0.3° | 0.0° |
| C31 | C30 | C29 | H18 | 180.0° | 179.2° |
| C31 | C30 | C29 | C28 | 0.3° | 0.9° |
| C31 | C30 | C29 | H17 | 179.7° | 179.7° |
| C26 | C27 | C28 | H16 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.1° |
| C26 | C27 | C28 | H5 | 180.0° | 179.9° |
| C27 | C26 | C01 | H6 | 64.4° | 150.0° |
| C27 | C26 | C01 | H7 | 52.3° | 30.0° |
| C27 | C26 | C31 | H19 | 179.7° | 179.9° |
| C30 | C29 | C28 | C27 | 0.1° | 0.6° |
| C30 | C29 | C28 | H17 | 180.0° | 179.4° |
| C30 | C29 | C28 | H5 | 179.9° | 179.5° |
| C29 | C30 | C31 | H19 | 179.7° | 179.5° |
| C27 | C28 | C29 | H5 | 180.0° | 179.9° |
| C27 | C28 | C29 | H17 | 179.9° | 180.0° |
| C29 | C28 | C27 | H16 | 180.0° | 179.9° |
| C28 | C29 | C30 | H18 | 179.7° | 179.9° |
| H2 | C13 | C12 | H9 | 0.1° | 0.1° |
| H2 | C13 | C14 | H10 | 0.7° | 0.0° |
| H3 | C20 | C19 | H13 | 1.6° | 0.5° |
| H4 | C24 | C23 | H14 | 0.1° | 0.4° |
| H4 | C24 | C25 | H15 | 0.2° | 0.1° |
| H5 | C28 | C27 | H16 | 0.0° | 0.0° |
| H5 | C28 | C29 | H17 | 0.1° | 0.1° |
| H6 | C01 | N02 | H23 | 3.2° | 119.9° |
| H7 | C01 | N02 | H23 | 113.5° | 120.0° |
| H12 | C18 | C19 | H13 | 0.7° | 0.9° |
| H17 | C29 | C30 | H18 | 0.3° | 0.5° |
| H18 | C30 | C31 | H19 | 0.3° | 0.3° |
| H20 | C34 | H21 | CL1 | 120.2° | 120.0° |
