JJC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | C33 | sing | 1.51Å | 1.54Å | |
| O35 | C33 | doub | 1.21Å | 1.17Å | |
| C33 | N32 | sing | 1.35Å | 1.45Å | |
| N32 | C18 | sing | 1.40Å | 1.46Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.35Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.43Å | Aromatic |
| C23 | O22 | sing | 1.34Å | 1.31Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C07 | doub | 1.37Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| O22 | C07 | sing | 1.35Å | 1.30Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N05 | sing | 1.40Å | 1.46Å | |
| C07 | C06 | sing | 1.47Å | 1.53Å | |
| N05 | C06 | sing | 1.35Å | 1.47Å | |
| N05 | C04 | sing | 1.47Å | 1.48Å | |
| C06 | O21 | doub | 1.22Å | 1.18Å | |
| N11 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| N11 | C10 | sing | 1.32Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C04 | sing | 1.51Å | 1.54Å | |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| O08 | C03 | doub | 1.21Å | 1.19Å | |
| C03 | N02 | sing | 1.35Å | 1.45Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C01 | C26 | sing | 1.51Å | 1.53Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | 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 | 1.81Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | C33 | O35 | 120.1° | 120.0° |
| C34 | C33 | N32 | 116.0° | 120.0° |
| C33 | C34 | H20 | 109.5° | 109.5° |
| C33 | C34 | H21 | 109.5° | 109.4° |
| C33 | C34 | CL1 | 109.4° | 109.5° |
| O35 | C33 | N32 | 123.8° | 120.0° |
| C33 | N32 | C18 | 123.5° | 120.0° |
| C33 | N32 | H24 | 118.3° | 120.0° |
| N32 | C18 | C17 | 118.3° | 120.0° |
| N32 | C18 | C19 | 121.4° | 120.0° |
| C18 | N32 | H24 | 118.3° | 120.1° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C18 | C17 | C16 | 120.8° | 120.0° |
| C18 | C17 | H3 | 119.6° | 120.0° |
| C18 | C19 | C20 | 118.8° | 120.0° |
| C18 | C19 | H13 | 120.6° | 120.0° |
| C17 | C16 | C15 | 119.2° | 119.9° |
| C16 | C17 | H3 | 119.6° | 120.0° |
| C17 | C16 | H12 | 120.4° | 120.1° |
| C23 | C24 | C25 | 104.6° | 107.1° |
| C24 | C23 | O22 | 109.8° | 108.8° |
| C23 | C24 | H5 | 127.7° | 126.5° |
| C24 | C23 | H14 | 125.1° | 125.5° |
| C24 | C25 | C07 | 105.1° | 106.7° |
| C25 | C24 | H5 | 127.7° | 126.4° |
| C24 | C25 | H15 | 127.4° | 126.6° |
| C23 | O22 | C07 | 111.1° | 109.4° |
| O22 | C23 | H14 | 125.1° | 125.7° |
| C19 | C20 | C15 | 120.7° | 120.0° |
| C19 | C20 | H4 | 119.6° | 120.0° |
| C20 | C19 | H13 | 120.6° | 120.0° |
| C25 | C07 | O22 | 109.3° | 108.1° |
| C25 | C07 | C06 | 124.7° | 126.0° |
| C07 | C25 | H15 | 127.4° | 126.7° |
| C16 | C15 | C20 | 120.2° | 120.0° |
| C16 | C15 | N05 | 121.6° | 120.0° |
| C15 | C16 | H12 | 120.4° | 120.0° |
| O22 | C07 | C06 | 125.9° | 126.0° |
| C20 | C15 | N05 | 118.2° | 120.0° |
| C15 | C20 | H4 | 119.7° | 120.0° |
| C15 | N05 | C06 | 120.8° | 120.0° |
| C15 | N05 | C04 | 116.1° | 120.0° |
| C07 | C06 | N05 | 122.6° | 120.0° |
| C07 | C06 | O21 | 115.7° | 120.0° |
| C06 | N05 | C04 | 123.1° | 120.0° |
| N05 | C06 | O21 | 121.7° | 120.0° |
| N05 | C04 | C09 | 113.8° | 109.4° |
| N05 | C04 | C03 | 113.7° | 109.5° |
| N05 | C04 | H9 | 108.1° | 109.4° |
| C12 | N11 | C10 | 121.2° | 121.8° |
| N11 | C12 | C13 | 121.7° | 120.7° |
| N11 | C12 | H10 | 119.2° | 119.6° |
| N11 | C10 | C09 | 121.0° | 120.7° |
| N11 | C10 | H1 | 119.5° | 119.6° |
| C12 | C13 | C14 | 118.2° | 119.2° |
| C12 | C13 | H2 | 120.9° | 120.4° |
| C13 | C12 | H10 | 119.2° | 119.6° |
| C10 | C09 | C14 | 118.4° | 119.2° |
| C10 | C09 | C04 | 122.1° | 120.4° |
| C09 | C10 | H1 | 119.5° | 119.7° |
| C13 | C14 | C09 | 119.4° | 118.4° |
| C14 | C13 | H2 | 120.9° | 120.4° |
| C13 | C14 | H11 | 120.3° | 120.8° |
| C14 | C09 | C04 | 119.5° | 120.4° |
| C09 | C14 | H11 | 120.3° | 120.8° |
| C09 | C04 | C03 | 106.1° | 109.5° |
| C09 | C04 | H9 | 107.3° | 109.4° |
| C04 | C03 | O08 | 122.0° | 120.0° |
| C04 | C03 | N02 | 117.4° | 120.0° |
| C03 | C04 | H9 | 107.5° | 109.5° |
| O08 | C03 | N02 | 120.6° | 120.0° |
| C03 | N02 | C01 | 116.5° | 120.0° |
| C03 | N02 | H23 | 121.7° | 120.0° |
| N02 | C01 | C26 | 112.0° | 109.5° |
| N02 | C01 | H7 | 108.9° | 109.5° |
| N02 | C01 | H8 | 108.8° | 109.4° |
| C01 | N02 | H23 | 121.8° | 120.0° |
| C01 | C26 | C27 | 119.4° | 120.0° |
| C01 | C26 | C31 | 120.4° | 120.0° |
| C26 | C01 | H7 | 108.8° | 109.5° |
| C26 | C01 | H8 | 108.8° | 109.5° |
| C27 | C26 | C31 | 120.2° | 120.0° |
| C26 | C27 | C28 | 120.2° | 119.9° |
| C26 | C27 | H16 | 119.9° | 120.0° |
| C26 | C31 | C30 | 119.6° | 120.0° |
| C26 | C31 | H19 | 120.2° | 120.0° |
| C27 | C28 | C29 | 119.6° | 120.0° |
| C27 | C28 | H6 | 120.2° | 120.0° |
| C28 | C27 | H16 | 119.9° | 120.0° |
| C31 | C30 | C29 | 120.2° | 120.0° |
| C31 | C30 | H18 | 119.9° | 120.0° |
| C30 | C31 | H19 | 120.2° | 120.0° |
| C28 | C29 | C30 | 120.3° | 120.0° |
| C29 | C28 | H6 | 120.2° | 120.0° |
| C28 | C29 | H17 | 119.9° | 120.0° |
| C30 | C29 | H17 | 119.9° | 120.0° |
| C29 | C30 | H18 | 119.9° | 120.0° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H20 | C34 | H21 | 109.5° | 109.5° |
| H20 | C34 | CL1 | 109.5° | 109.5° |
| H21 | C34 | CL1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | C33 | O35 | N32 | 177.3° | 180.0° |
| C34 | C33 | N32 | C18 | 177.4° | 174.6° |
| C33 | C34 | H20 | H21 | 120.1° | 119.9° |
| C33 | C34 | H20 | CL1 | 119.9° | 120.0° |
| C33 | C34 | H21 | CL1 | 119.9° | 120.0° |
| C34 | C33 | N32 | H24 | 2.6° | 5.4° |
| O35 | C33 | N32 | C18 | 0.0° | 5.4° |
| O35 | C33 | C34 | H20 | 35.8° | 120.0° |
| O35 | C33 | C34 | H21 | 155.9° | 120.1° |
| O35 | C33 | N32 | H24 | 180.0° | 174.5° |
| O35 | C33 | C34 | CL1 | 84.1° | 0.0° |
| C33 | N32 | C18 | H24 | 180.0° | 180.0° |
| C33 | N32 | C18 | C17 | 44.4° | 146.3° |
| C33 | N32 | C18 | C19 | 137.5° | 34.1° |
| N32 | C33 | C34 | H20 | 146.7° | 60.0° |
| N32 | C33 | C34 | H21 | 26.7° | 60.0° |
| N32 | C33 | C34 | CL1 | 93.3° | 180.0° |
| N32 | C18 | C17 | C19 | 178.2° | 179.6° |
| N32 | C18 | C17 | C16 | 179.7° | 179.9° |
| N32 | C18 | C19 | C20 | 179.6° | 179.9° |
| N32 | C18 | C17 | H3 | 0.3° | 0.1° |
| N32 | C18 | C19 | H13 | 0.4° | 0.4° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.4° | 0.3° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C18 | C17 | C16 | H12 | 179.6° | 180.0° |
| C17 | C18 | C19 | H13 | 178.5° | 180.0° |
| C17 | C18 | N32 | H24 | 135.6° | 33.7° |
| C19 | C18 | C17 | C16 | 1.5° | 0.3° |
| C18 | C19 | C20 | H13 | 180.0° | 179.6° |
| C18 | C19 | C20 | C15 | 0.4° | 0.0° |
| C19 | C18 | C17 | H3 | 178.5° | 179.7° |
| C18 | C19 | C20 | H4 | 179.6° | 180.0° |
| C19 | C18 | N32 | H24 | 42.5° | 145.9° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.7° | 0.3° |
| C17 | C16 | C15 | N05 | 178.4° | 180.0° |
| C23 | C24 | C25 | H5 | 180.0° | 179.7° |
| C24 | C23 | O22 | H14 | 180.0° | 180.0° |
| C23 | C24 | C25 | C07 | 0.5° | 0.0° |
| C24 | C23 | O22 | C07 | 0.5° | 0.0° |
| C23 | C24 | C25 | H15 | 179.4° | 180.0° |
| C25 | C24 | C23 | O22 | 0.1° | 0.0° |
| C24 | C25 | C07 | H15 | 180.0° | 180.0° |
| C24 | C25 | C07 | O22 | 0.9° | 0.0° |
| C24 | C25 | C07 | C06 | 179.0° | 180.0° |
| C25 | C24 | C23 | H14 | 180.0° | 180.0° |
| C23 | O22 | C07 | C25 | 0.9° | 0.0° |
| C23 | O22 | C07 | C06 | 179.0° | 180.0° |
| O22 | C23 | C24 | H5 | 180.0° | 179.7° |
| C19 | C20 | C15 | C16 | 0.7° | 0.3° |
| C19 | C20 | C15 | H4 | 180.0° | 180.0° |
| C19 | C20 | C15 | N05 | 178.5° | 180.0° |
| C25 | C07 | O22 | C06 | 178.1° | 180.0° |
| C25 | C07 | C06 | N05 | 81.4° | 178.0° |
| C25 | C07 | C06 | O21 | 97.4° | 2.0° |
| C07 | C25 | C24 | H5 | 179.5° | 179.7° |
| C16 | C15 | C20 | N05 | 177.8° | 179.7° |
| C16 | C15 | N05 | C06 | 86.3° | 111.0° |
| C16 | C15 | N05 | C04 | 95.9° | 69.1° |
| C15 | C16 | C17 | H3 | 179.6° | 180.0° |
| C16 | C15 | C20 | H4 | 179.3° | 179.7° |
| O22 | C07 | C06 | N05 | 100.7° | 2.0° |
| O22 | C07 | C06 | O21 | 80.4° | 178.0° |
| C07 | O22 | C23 | H14 | 179.5° | 180.0° |
| O22 | C07 | C25 | H15 | 179.1° | 180.0° |
| C20 | C15 | N05 | C06 | 96.0° | 68.8° |
| C20 | C15 | N05 | C04 | 81.9° | 111.2° |
| C20 | C15 | C16 | H12 | 179.4° | 179.7° |
| C15 | C20 | C19 | H13 | 179.6° | 179.7° |
| C15 | N05 | C06 | C07 | 2.3° | 174.8° |
| C15 | N05 | C06 | C04 | 177.7° | 180.0° |
| C15 | N05 | C06 | O21 | 178.8° | 5.3° |
| C15 | N05 | C04 | C09 | 27.1° | 7.4° |
| C15 | N05 | C04 | C03 | 148.8° | 112.6° |
| N05 | C15 | C20 | H4 | 1.5° | 0.0° |
| C15 | N05 | C04 | H9 | 92.0° | 127.3° |
| N05 | C15 | C16 | H12 | 1.6° | 0.0° |
| C07 | C06 | N05 | O21 | 178.8° | 180.0° |
| C07 | C06 | N05 | C04 | 180.0° | 5.2° |
| C06 | C07 | C25 | H15 | 1.0° | 0.0° |
| C06 | N05 | C04 | C09 | 155.1° | 172.6° |
| C06 | N05 | C04 | C03 | 33.4° | 67.3° |
| C06 | N05 | C04 | H9 | 85.8° | 52.7° |
| C04 | N05 | C06 | O21 | 1.1° | 174.7° |
| N05 | C04 | C09 | C10 | 84.3° | 54.3° |
| N05 | C04 | C09 | C14 | 97.1° | 125.9° |
| N05 | C04 | C09 | C03 | 125.8° | 120.0° |
| N05 | C04 | C09 | H9 | 119.6° | 119.9° |
| N05 | C04 | C03 | H9 | 119.6° | 120.0° |
| N05 | C04 | C03 | O08 | 44.3° | 0.0° |
| N05 | C04 | C03 | N02 | 135.4° | 180.0° |
| N11 | C12 | C13 | H10 | 180.0° | 179.2° |
| C12 | N11 | C10 | C09 | 0.9° | 0.1° |
| N11 | C12 | C13 | C14 | 0.4° | 0.7° |
| C12 | N11 | C10 | H1 | 179.1° | 179.8° |
| N11 | C12 | C13 | H2 | 179.7° | 179.7° |
| C10 | N11 | C12 | C13 | 0.0° | 0.5° |
| N11 | C10 | C09 | H1 | 180.0° | 179.8° |
| N11 | C10 | C09 | C14 | 1.5° | 0.2° |
| N11 | C10 | C09 | C04 | 179.9° | 179.7° |
| C10 | N11 | C12 | H10 | 180.0° | 179.7° |
| C12 | C13 | C14 | H2 | 180.0° | 179.6° |
| C12 | C13 | C14 | C09 | 0.3° | 0.5° |
| C12 | C13 | C14 | H11 | 179.7° | 179.5° |
| C10 | C09 | C14 | C13 | 1.2° | 0.0° |
| C10 | C09 | C14 | C04 | 178.7° | 179.8° |
| C10 | C09 | C04 | C03 | 149.9° | 65.7° |
| C10 | C09 | C04 | H9 | 35.3° | 174.2° |
| C10 | C09 | C14 | H11 | 178.8° | 179.9° |
| C13 | C14 | C09 | H11 | 180.0° | 180.0° |
| C13 | C14 | C09 | C04 | 179.8° | 179.9° |
| C14 | C13 | C12 | H10 | 179.7° | 179.9° |
| C14 | C09 | C04 | C03 | 28.7° | 114.1° |
| C14 | C09 | C10 | H1 | 178.5° | 180.0° |
| C09 | C14 | C13 | H2 | 179.7° | 180.0° |
| C14 | C09 | C04 | H9 | 143.3° | 5.9° |
| C09 | C04 | C03 | H9 | 114.6° | 120.0° |
| C09 | C04 | C03 | O08 | 81.5° | 120.0° |
| C09 | C04 | C03 | N02 | 98.8° | 60.0° |
| C04 | C09 | C10 | H1 | 0.1° | 0.2° |
| C04 | C09 | C14 | H11 | 0.2° | 0.1° |
| C04 | C03 | O08 | N02 | 179.7° | 180.0° |
| C04 | C03 | N02 | C01 | 0.2° | 180.0° |
| C04 | C03 | N02 | H23 | 179.8° | 0.0° |
| O08 | C03 | N02 | C01 | 179.5° | 0.1° |
| O08 | C03 | C04 | H9 | 163.9° | 120.0° |
| O08 | C03 | N02 | H23 | 0.5° | 180.0° |
| C03 | N02 | C01 | H23 | 180.0° | 179.9° |
| C03 | N02 | C01 | C26 | 160.4° | 180.0° |
| C03 | N02 | C01 | H7 | 79.2° | 59.9° |
| C03 | N02 | C01 | H8 | 40.1° | 60.0° |
| N02 | C03 | C04 | H9 | 15.8° | 60.0° |
| N02 | C01 | C26 | H7 | 120.4° | 120.0° |
| N02 | C01 | C26 | H8 | 120.4° | 119.9° |
| N02 | C01 | C26 | C27 | 163.3° | 90.0° |
| N02 | C01 | C26 | C31 | 17.2° | 90.3° |
| N02 | C01 | H7 | H8 | 118.8° | 119.9° |
| C01 | C26 | C27 | C31 | 179.5° | 179.7° |
| C01 | C26 | C27 | C28 | 179.8° | 179.7° |
| C01 | C26 | C31 | C30 | 179.8° | 179.7° |
| C26 | C01 | H7 | H8 | 118.8° | 120.1° |
| C01 | C26 | C27 | H16 | 0.2° | 0.3° |
| C01 | C26 | C31 | H19 | 0.2° | 0.3° |
| C26 | C01 | N02 | H23 | 19.6° | 0.0° |
| C26 | C27 | C28 | H16 | 180.0° | 180.0° |
| C27 | C26 | C31 | C30 | 0.3° | 0.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C26 | C27 | C28 | H6 | 180.0° | 180.0° |
| C27 | C26 | C01 | H7 | 76.3° | 150.0° |
| C27 | C26 | C01 | H8 | 42.9° | 29.9° |
| C27 | C26 | C31 | H19 | 179.7° | 180.0° |
| C31 | C26 | C27 | C28 | 0.3° | 0.0° |
| C26 | C31 | C30 | H19 | 180.0° | 180.0° |
| C26 | C31 | C30 | C29 | 0.2° | 0.0° |
| C31 | C26 | C01 | H7 | 103.2° | 29.7° |
| C31 | C26 | C01 | H8 | 137.6° | 149.7° |
| C31 | C26 | C27 | H16 | 179.8° | 180.0° |
| C26 | C31 | C30 | H18 | 179.8° | 180.0° |
| C27 | C28 | C29 | H6 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C27 | C28 | C29 | H17 | 179.9° | 179.9° |
| C31 | C30 | C29 | C28 | 0.0° | 0.0° |
| C31 | C30 | C29 | H18 | 180.0° | 180.0° |
| C31 | C30 | C29 | H17 | 180.0° | 179.9° |
| C28 | C29 | C30 | H17 | 180.0° | 179.9° |
| C29 | C28 | C27 | H16 | 180.0° | 180.0° |
| C28 | C29 | C30 | H18 | 180.0° | 180.0° |
| C30 | C29 | C28 | H6 | 179.9° | 180.0° |
| C29 | C30 | C31 | H19 | 179.8° | 180.0° |
| H2 | C13 | C12 | H10 | 0.3° | 0.5° |
| H2 | C13 | C14 | H11 | 0.3° | 0.1° |
| H3 | C17 | C16 | H12 | 0.4° | 0.0° |
| H4 | C20 | C19 | H13 | 0.4° | 0.3° |
| H5 | C24 | C23 | H14 | 0.0° | 0.3° |
| H5 | C24 | C25 | H15 | 0.5° | 0.3° |
| H6 | C28 | C27 | H16 | 0.0° | 0.0° |
| H6 | C28 | C29 | H17 | 0.1° | 0.1° |
| H7 | C01 | N02 | H23 | 100.8° | 120.0° |
| H8 | C01 | N02 | H23 | 140.0° | 120.0° |
| H17 | C29 | C30 | H18 | 0.0° | 0.1° |
| H18 | C30 | C31 | H19 | 0.2° | 0.0° |
| H20 | C34 | H21 | CL1 | 120.0° | 120.0° |
