MBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O33 | C31 | doub | 1.22Å | 1.27Å | |
| O19 | C18 | doub | 1.22Å | 1.20Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.48Å | 1.56Å | |
| C18 | N17 | sing | 1.35Å | 1.47Å | |
| C31 | O32 | sing | 1.35Å | 1.27Å | |
| C31 | C28 | sing | 1.47Å | 1.54Å | |
| C20 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | BR1 | sing | 1.89Å | 2.01Å | |
| C23 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| N17 | C16 | sing | 1.40Å | 1.47Å | |
| C16 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | N12 | sing | 1.47Å | 1.48Å | |
| C14 | N09 | sing | 1.47Å | 1.46Å | |
| C15 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N12 | sing | 1.39Å | 1.50Å | |
| N12 | C11 | sing | 1.47Å | 1.46Å | |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| N09 | C08 | sing | 1.40Å | 1.46Å | |
| N09 | C10 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C02 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | CL6 | sing | 1.74Å | 1.77Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C30 | H22 | sing | 1.08Å | 1.08Å | |
| O32 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O33 | C31 | O32 | 121.1° | 120.0° |
| O33 | C31 | C28 | 118.3° | 120.0° |
| O19 | C18 | C20 | 122.8° | 120.0° |
| O19 | C18 | N17 | 120.3° | 120.0° |
| C22 | C21 | C20 | 120.8° | 119.9° |
| C21 | C22 | C23 | 122.5° | 120.1° |
| C22 | C21 | H16 | 119.6° | 120.1° |
| C21 | C22 | H17 | 118.8° | 119.9° |
| C21 | C20 | C18 | 117.4° | 120.2° |
| C21 | C20 | C26 | 118.5° | 119.7° |
| C20 | C21 | H16 | 119.6° | 120.1° |
| C22 | C23 | BR1 | 118.4° | 119.8° |
| C22 | C23 | C25 | 116.4° | 120.3° |
| C23 | C22 | H17 | 118.7° | 120.0° |
| C20 | C18 | N17 | 116.9° | 120.0° |
| C18 | C20 | C26 | 124.1° | 120.1° |
| C18 | N17 | C16 | 127.4° | 120.0° |
| C18 | N17 | H15 | 116.3° | 120.0° |
| O32 | C31 | C28 | 120.6° | 120.0° |
| C31 | O32 | H23 | 109.5° | 117.0° |
| C31 | C28 | C27 | 117.9° | 120.0° |
| C31 | C28 | C29 | 121.3° | 120.1° |
| C20 | C26 | C25 | 120.2° | 119.9° |
| C20 | C26 | H19 | 119.9° | 120.0° |
| BR1 | C23 | C25 | 125.2° | 119.9° |
| C23 | C25 | C26 | 121.6° | 120.1° |
| C23 | C25 | H18 | 119.2° | 119.9° |
| C28 | C27 | C16 | 119.0° | 119.8° |
| C27 | C28 | C29 | 120.8° | 119.9° |
| C28 | C27 | H20 | 120.5° | 120.1° |
| C27 | C16 | N17 | 122.7° | 120.0° |
| C27 | C16 | C15 | 121.0° | 119.9° |
| C16 | C27 | H20 | 120.5° | 120.1° |
| C28 | C29 | C30 | 120.2° | 120.0° |
| C28 | C29 | H21 | 119.9° | 120.0° |
| N17 | C16 | C15 | 116.3° | 120.0° |
| C16 | N17 | H15 | 116.3° | 120.0° |
| C16 | C15 | C30 | 119.7° | 120.1° |
| C16 | C15 | N12 | 116.4° | 119.9° |
| C29 | C30 | C15 | 119.3° | 120.2° |
| C30 | C29 | H21 | 119.9° | 120.0° |
| C29 | C30 | H22 | 120.3° | 119.9° |
| C26 | C25 | H18 | 119.2° | 119.9° |
| C25 | C26 | H19 | 119.9° | 120.1° |
| C14 | C13 | N12 | 115.0° | 109.4° |
| C13 | C14 | N09 | 109.2° | 109.4° |
| C14 | C13 | H11 | 108.1° | 109.5° |
| C14 | C13 | H12 | 108.1° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.6° | 109.5° |
| C13 | N12 | C15 | 110.5° | 110.9° |
| C13 | N12 | C11 | 114.0° | 110.9° |
| N12 | C13 | H11 | 108.1° | 109.5° |
| N12 | C13 | H12 | 108.1° | 109.4° |
| C14 | N09 | C08 | 113.4° | 111.0° |
| C14 | N09 | C10 | 114.5° | 110.9° |
| N09 | C14 | H13 | 109.6° | 109.5° |
| N09 | C14 | H14 | 109.5° | 109.5° |
| C30 | C15 | N12 | 124.0° | 120.0° |
| C15 | C30 | H22 | 120.4° | 119.9° |
| C15 | N12 | C11 | 116.8° | 111.0° |
| N12 | C11 | C10 | 111.8° | 109.4° |
| N12 | C11 | H9 | 108.9° | 109.4° |
| N12 | C11 | H10 | 108.9° | 109.5° |
| C01 | C02 | C08 | 125.7° | 120.1° |
| C01 | C02 | C03 | 114.0° | 120.1° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C08 | N09 | C10 | 113.5° | 111.0° |
| N09 | C08 | C02 | 125.8° | 120.0° |
| N09 | C08 | C07 | 114.9° | 120.0° |
| N09 | C10 | C11 | 113.7° | 109.4° |
| N09 | C10 | H7 | 108.4° | 109.5° |
| N09 | C10 | H8 | 108.4° | 109.5° |
| C11 | C10 | H7 | 108.4° | 109.5° |
| C11 | C10 | H8 | 108.4° | 109.5° |
| C10 | C11 | H9 | 108.9° | 109.5° |
| C10 | C11 | H10 | 108.9° | 109.5° |
| C08 | C02 | C03 | 120.2° | 119.9° |
| C02 | C08 | C07 | 119.3° | 119.9° |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C02 | C03 | H4 | 120.0° | 119.9° |
| C08 | C07 | C05 | 119.6° | 119.9° |
| C08 | C07 | H6 | 120.2° | 120.1° |
| C03 | C04 | C05 | 119.2° | 120.1° |
| C04 | C03 | H4 | 120.0° | 120.0° |
| C03 | C04 | H5 | 120.4° | 119.9° |
| C07 | C05 | C04 | 121.7° | 120.1° |
| C07 | C05 | CL6 | 119.7° | 120.0° |
| C05 | C07 | H6 | 120.2° | 120.0° |
| C04 | C05 | CL6 | 118.6° | 120.0° |
| C05 | C04 | H5 | 120.4° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O33 | C31 | O32 | C28 | 179.2° | 180.0° |
| O33 | C31 | C28 | C27 | 69.1° | 0.0° |
| O33 | C31 | C28 | C29 | 110.2° | 180.0° |
| O33 | C31 | O32 | H23 | 0.0° | 0.0° |
| O19 | C18 | C20 | C21 | 6.3° | 179.7° |
| O19 | C18 | C20 | N17 | 179.7° | 180.0° |
| O19 | C18 | C20 | C26 | 174.4° | 0.1° |
| O19 | C18 | N17 | C16 | 2.0° | 4.0° |
| O19 | C18 | N17 | H15 | 178.0° | 176.0° |
| C22 | C21 | C20 | H16 | 180.0° | 180.0° |
| C21 | C22 | C23 | H17 | 180.0° | 180.0° |
| C22 | C21 | C20 | C18 | 180.0° | 180.0° |
| C22 | C21 | C20 | C26 | 0.7° | 0.3° |
| C21 | C22 | C23 | BR1 | 179.7° | 180.0° |
| C21 | C22 | C23 | C25 | 0.7° | 0.0° |
| C20 | C21 | C22 | C23 | 0.8° | 0.0° |
| C21 | C20 | C18 | C26 | 179.3° | 179.8° |
| C21 | C20 | C18 | N17 | 174.0° | 0.2° |
| C21 | C20 | C26 | C25 | 0.5° | 0.6° |
| C20 | C21 | C22 | H17 | 179.2° | 180.0° |
| C21 | C20 | C26 | H19 | 179.5° | 179.7° |
| C22 | C23 | BR1 | C25 | 179.0° | 179.9° |
| C22 | C23 | C25 | C26 | 0.5° | 0.3° |
| C23 | C22 | C21 | H16 | 179.2° | 179.9° |
| C22 | C23 | C25 | H18 | 179.5° | 180.0° |
| C20 | C18 | N17 | C16 | 178.3° | 176.0° |
| C18 | C20 | C26 | C25 | 179.8° | 179.7° |
| C20 | C18 | N17 | H15 | 1.7° | 4.0° |
| C18 | C20 | C21 | H16 | 0.0° | 0.0° |
| C18 | C20 | C26 | H19 | 0.2° | 0.1° |
| N17 | C18 | C20 | C26 | 5.2° | 180.0° |
| C18 | N17 | C16 | C27 | 43.1° | 25.6° |
| C18 | N17 | C16 | H15 | 180.0° | 180.0° |
| C18 | N17 | C16 | C15 | 138.3° | 154.4° |
| O32 | C31 | C28 | C27 | 110.1° | 180.0° |
| O32 | C31 | C28 | C29 | 70.6° | 0.0° |
| C31 | C28 | C27 | C29 | 179.3° | 180.0° |
| C31 | C28 | C27 | C16 | 179.4° | 180.0° |
| C31 | C28 | C29 | C30 | 179.6° | 180.0° |
| C31 | C28 | C27 | H20 | 0.6° | 0.0° |
| C31 | C28 | C29 | H21 | 0.3° | 0.0° |
| C28 | C31 | O32 | H23 | 179.2° | 180.0° |
| C20 | C26 | C25 | C23 | 0.4° | 0.6° |
| C20 | C26 | C25 | H19 | 180.0° | 179.8° |
| C26 | C20 | C21 | H16 | 179.3° | 179.8° |
| C20 | C26 | C25 | H18 | 179.6° | 179.7° |
| BR1 | C23 | C25 | C26 | 179.4° | 179.7° |
| BR1 | C23 | C22 | H17 | 0.3° | 0.1° |
| BR1 | C23 | C25 | H18 | 0.6° | 0.1° |
| C23 | C25 | C26 | H18 | 180.0° | 179.7° |
| C25 | C23 | C22 | H17 | 179.3° | 180.0° |
| C23 | C25 | C26 | H19 | 179.6° | 179.7° |
| C28 | C27 | C16 | H20 | 180.0° | 180.0° |
| C28 | C27 | C16 | N17 | 179.0° | 180.0° |
| C28 | C27 | C16 | C15 | 0.5° | 0.0° |
| C27 | C28 | C29 | C30 | 0.4° | 0.0° |
| C27 | C28 | C29 | H21 | 179.6° | 180.0° |
| C16 | C27 | C28 | C29 | 0.1° | 0.0° |
| C27 | C16 | N17 | C15 | 178.6° | 180.0° |
| C27 | C16 | C15 | C30 | 0.7° | 0.0° |
| C27 | C16 | C15 | N12 | 179.5° | 179.7° |
| C27 | C16 | N17 | H15 | 136.9° | 154.4° |
| C28 | C29 | C30 | H21 | 180.0° | 180.0° |
| C28 | C29 | C30 | C15 | 0.1° | 0.0° |
| C29 | C28 | C27 | H20 | 179.9° | 180.0° |
| C28 | C29 | C30 | H22 | 179.9° | 179.8° |
| N17 | C16 | C15 | C30 | 179.4° | 180.0° |
| N17 | C16 | C15 | N12 | 1.9° | 0.2° |
| N17 | C16 | C27 | H20 | 1.0° | 0.0° |
| C16 | C15 | C30 | C29 | 0.5° | 0.0° |
| C16 | C15 | N12 | C13 | 63.3° | 117.9° |
| C16 | C15 | C30 | N12 | 178.6° | 179.7° |
| C16 | C15 | N12 | C11 | 164.3° | 118.4° |
| C15 | C16 | N17 | H15 | 41.7° | 25.6° |
| C15 | C16 | C27 | H20 | 179.5° | 180.0° |
| C16 | C15 | C30 | H22 | 179.6° | 179.8° |
| C29 | C30 | C15 | H22 | 180.0° | 179.8° |
| C29 | C30 | C15 | N12 | 179.1° | 179.8° |
| C14 | C13 | N12 | H11 | 120.8° | 120.0° |
| C14 | C13 | N12 | H12 | 120.8° | 120.0° |
| C13 | C14 | N09 | H13 | 120.0° | 120.0° |
| C13 | C14 | N09 | H14 | 120.0° | 119.9° |
| C14 | C13 | N12 | C15 | 151.6° | 64.6° |
| C14 | C13 | N12 | C11 | 17.8° | 59.3° |
| C13 | C14 | N09 | C08 | 167.4° | 176.8° |
| C13 | C14 | N09 | C10 | 60.1° | 59.3° |
| C14 | C13 | H11 | H12 | 117.5° | 120.1° |
| C13 | C14 | H13 | H14 | 120.1° | 120.1° |
| N12 | C13 | C14 | N09 | 37.9° | 58.3° |
| C13 | N12 | C15 | C30 | 115.4° | 61.9° |
| C13 | N12 | C15 | C11 | 132.4° | 123.7° |
| C13 | N12 | C11 | C10 | 53.3° | 59.3° |
| C13 | N12 | C11 | H9 | 173.6° | 179.2° |
| C13 | N12 | C11 | H10 | 67.1° | 60.8° |
| N12 | C13 | H11 | H12 | 117.5° | 119.9° |
| N12 | C13 | C14 | H13 | 82.1° | 178.3° |
| N12 | C13 | C14 | H14 | 157.8° | 61.6° |
| C14 | N09 | C08 | C10 | 132.9° | 123.8° |
| C14 | N09 | C10 | C11 | 24.9° | 59.3° |
| C14 | N09 | C08 | C02 | 62.2° | 116.2° |
| C14 | N09 | C08 | C07 | 118.3° | 63.6° |
| C14 | N09 | C10 | H7 | 95.7° | 60.7° |
| C14 | N09 | C10 | H8 | 145.6° | 179.3° |
| N09 | C14 | C13 | H11 | 82.9° | 178.4° |
| N09 | C14 | C13 | H12 | 158.7° | 61.6° |
| N09 | C14 | H13 | H14 | 120.1° | 120.0° |
| C30 | C15 | N12 | C11 | 17.1° | 61.9° |
| C15 | C30 | C29 | H21 | 179.9° | 180.0° |
| C15 | N12 | C11 | C10 | 175.9° | 64.5° |
| C15 | N12 | C11 | H9 | 55.6° | 55.5° |
| C15 | N12 | C11 | H10 | 63.7° | 175.5° |
| C15 | N12 | C13 | H11 | 87.6° | 55.5° |
| C15 | N12 | C13 | H12 | 30.8° | 175.5° |
| N12 | C15 | C30 | H22 | 1.0° | 0.0° |
| N12 | C11 | C10 | N09 | 32.0° | 58.4° |
| N12 | C11 | C10 | H9 | 120.4° | 119.9° |
| N12 | C11 | C10 | H10 | 120.4° | 120.0° |
| N12 | C11 | C10 | H7 | 152.7° | 61.6° |
| N12 | C11 | C10 | H8 | 88.6° | 178.4° |
| N12 | C11 | H9 | H10 | 118.9° | 120.0° |
| C11 | N12 | C13 | H11 | 138.5° | 179.3° |
| C11 | N12 | C13 | H12 | 103.0° | 60.7° |
| C01 | C02 | C08 | N09 | 1.1° | 0.0° |
| C01 | C02 | C08 | C03 | 178.6° | 179.7° |
| C01 | C02 | C08 | C07 | 178.3° | 179.8° |
| C01 | C02 | C03 | C04 | 178.6° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | C03 | H4 | 1.4° | 0.1° |
| C08 | N09 | C10 | C11 | 157.4° | 176.8° |
| N09 | C08 | C02 | C07 | 179.5° | 179.8° |
| N09 | C08 | C02 | C03 | 179.7° | 179.7° |
| N09 | C08 | C07 | C05 | 179.6° | 179.7° |
| N09 | C08 | C07 | H6 | 0.4° | 0.0° |
| C08 | N09 | C10 | H7 | 36.7° | 63.2° |
| C08 | N09 | C10 | H8 | 82.0° | 56.9° |
| C08 | N09 | C14 | H13 | 72.6° | 56.8° |
| C08 | N09 | C14 | H14 | 47.5° | 63.3° |
| N09 | C10 | C11 | H7 | 120.6° | 120.0° |
| N09 | C10 | C11 | H8 | 120.6° | 120.0° |
| C10 | N09 | C08 | C02 | 70.7° | 120.0° |
| C10 | N09 | C08 | C07 | 108.8° | 60.2° |
| N09 | C10 | H7 | H8 | 118.1° | 120.1° |
| N09 | C10 | C11 | H9 | 152.4° | 178.4° |
| N09 | C10 | C11 | H10 | 88.4° | 61.6° |
| C10 | N09 | C14 | H13 | 59.9° | 179.3° |
| C10 | N09 | C14 | H14 | 179.9° | 60.6° |
| C11 | C10 | H7 | H8 | 118.0° | 120.0° |
| C10 | C11 | H9 | H10 | 118.9° | 120.1° |
| C08 | C02 | C03 | C04 | 0.2° | 0.3° |
| C02 | C08 | C07 | C05 | 0.0° | 0.5° |
| C08 | C02 | C01 | H1 | 90.8° | 90.0° |
| C08 | C02 | C01 | H2 | 149.2° | 150.0° |
| C08 | C02 | C01 | H3 | 29.2° | 30.0° |
| C08 | C02 | C03 | H4 | 179.8° | 179.8° |
| C02 | C08 | C07 | H6 | 180.0° | 179.8° |
| C03 | C02 | C08 | C07 | 0.3° | 0.5° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | H1 | 90.5° | 89.7° |
| C03 | C02 | C01 | H2 | 29.5° | 30.3° |
| C03 | C02 | C01 | H3 | 149.5° | 150.3° |
| C02 | C03 | C04 | H5 | 179.9° | 180.0° |
| C08 | C07 | C05 | H6 | 180.0° | 179.7° |
| C08 | C07 | C05 | C04 | 0.3° | 0.3° |
| C08 | C07 | C05 | CL6 | 179.4° | 179.7° |
| C03 | C04 | C05 | C07 | 0.4° | 0.1° |
| C03 | C04 | C05 | H5 | 180.0° | 179.9° |
| C03 | C04 | C05 | CL6 | 179.5° | 180.0° |
| C07 | C05 | C04 | CL6 | 179.1° | 180.0° |
| C07 | C05 | C04 | H5 | 179.6° | 180.0° |
| C05 | C04 | C03 | H4 | 179.9° | 180.0° |
| C04 | C05 | C07 | H6 | 179.7° | 180.0° |
| CL6 | C05 | C04 | H5 | 0.5° | 0.0° |
| CL6 | C05 | C07 | H6 | 0.6° | 0.0° |
| H1 | C01 | H2 | H3 | 119.9° | 120.1° |
| H4 | C03 | C04 | H5 | 0.1° | 0.1° |
| H7 | C10 | C11 | H9 | 87.0° | 58.3° |
| H7 | C10 | C11 | H10 | 32.3° | 178.4° |
| H8 | C10 | C11 | H9 | 31.8° | 61.7° |
| H8 | C10 | C11 | H10 | 151.0° | 58.4° |
| H11 | C13 | C14 | H13 | 157.1° | 61.7° |
| H11 | C13 | C14 | H14 | 37.1° | 58.4° |
| H12 | C13 | C14 | H13 | 38.7° | 58.4° |
| H12 | C13 | C14 | H14 | 81.3° | 178.5° |
| H16 | C21 | C22 | H17 | 0.8° | 0.0° |
| H18 | C25 | C26 | H19 | 0.4° | 0.0° |
| H21 | C29 | C30 | H22 | 0.1° | 0.3° |
