MZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.77Å | |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | N30 | sing | 1.32Å | 1.30Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| N30 | N29 | doub | 1.28Å | 1.33Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| N29 | C05 | sing | 1.32Å | 1.30Å | Aromatic |
| C05 | N06 | sing | 1.39Å | 1.44Å | |
| N06 | C28 | sing | 1.47Å | 1.49Å | |
| N06 | C07 | sing | 1.47Å | 1.49Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C27 | N09 | sing | 1.47Å | 1.41Å | |
| C08 | N09 | sing | 1.47Å | 1.41Å | |
| N09 | C10 | sing | 1.35Å | 1.44Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | O26 | doub | 1.21Å | 1.19Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C25 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.40Å | 1.45Å | |
| N16 | C17 | sing | 1.35Å | 1.45Å | |
| O23 | C17 | doub | 1.21Å | 1.18Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | O19 | sing | 1.45Å | 1.40Å | |
| O19 | C20 | sing | 1.34Å | 1.40Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | O22 | doub | 1.21Å | 1.19Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| N16 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C03 | 120.5° | 120.0° |
| CL01 | C02 | N30 | 119.3° | 120.0° |
| C03 | C02 | N30 | 120.2° | 120.0° |
| C02 | C03 | C04 | 118.7° | 118.0° |
| C02 | C03 | H8 | 120.7° | 121.0° |
| C02 | N30 | N29 | 121.7° | 122.3° |
| C03 | C04 | C05 | 115.9° | 117.9° |
| C04 | C03 | H8 | 120.6° | 121.0° |
| C03 | C04 | H9 | 122.0° | 121.0° |
| N30 | N29 | C05 | 121.6° | 122.1° |
| C04 | C05 | N29 | 121.8° | 119.7° |
| C04 | C05 | N06 | 119.5° | 120.1° |
| C05 | C04 | H9 | 122.0° | 121.1° |
| N29 | C05 | N06 | 118.7° | 120.2° |
| C05 | N06 | C28 | 122.6° | 111.0° |
| C05 | N06 | C07 | 122.1° | 111.0° |
| C28 | N06 | C07 | 111.7° | 111.3° |
| N06 | C28 | C27 | 111.2° | 109.3° |
| N06 | C28 | H6 | 109.0° | 109.5° |
| N06 | C28 | H7 | 109.0° | 109.5° |
| N06 | C07 | C08 | 110.9° | 109.4° |
| N06 | C07 | H10 | 109.1° | 109.5° |
| N06 | C07 | H11 | 109.1° | 109.5° |
| C28 | C27 | N09 | 112.9° | 108.5° |
| C27 | C28 | H6 | 109.0° | 109.5° |
| C27 | C28 | H7 | 109.0° | 109.5° |
| C28 | C27 | H20 | 108.6° | 109.6° |
| C28 | C27 | H21 | 108.6° | 109.6° |
| C07 | C08 | N09 | 112.2° | 108.5° |
| C08 | C07 | H10 | 109.1° | 109.5° |
| C08 | C07 | H11 | 109.1° | 109.5° |
| C07 | C08 | H12 | 108.8° | 109.6° |
| C07 | C08 | H13 | 108.8° | 109.6° |
| C27 | N09 | C08 | 116.3° | 118.2° |
| C27 | N09 | C10 | 122.3° | 120.9° |
| N09 | C27 | H20 | 108.6° | 109.6° |
| N09 | C27 | H21 | 108.6° | 109.6° |
| C08 | N09 | C10 | 121.3° | 120.8° |
| N09 | C08 | H12 | 108.8° | 109.6° |
| N09 | C08 | H13 | 108.8° | 109.6° |
| N09 | C10 | C11 | 120.0° | 120.0° |
| N09 | C10 | O26 | 119.2° | 120.1° |
| C11 | C10 | O26 | 120.8° | 120.0° |
| C10 | C11 | C12 | 108.0° | 109.5° |
| C10 | C11 | H14 | 109.8° | 109.5° |
| C10 | C11 | H15 | 109.9° | 109.5° |
| C11 | C12 | C25 | 119.7° | 120.0° |
| C11 | C12 | C13 | 119.7° | 119.9° |
| C12 | C11 | H14 | 109.8° | 109.5° |
| C12 | C11 | H15 | 109.8° | 109.4° |
| C12 | C25 | C24 | 119.9° | 120.1° |
| C25 | C12 | C13 | 120.5° | 120.1° |
| C12 | C25 | H19 | 120.0° | 119.9° |
| C25 | C24 | C15 | 119.6° | 119.9° |
| C25 | C24 | H5 | 120.2° | 120.0° |
| C24 | C25 | H19 | 120.0° | 119.9° |
| C12 | C13 | C14 | 119.4° | 120.1° |
| C12 | C13 | H1 | 120.3° | 120.0° |
| C24 | C15 | C14 | 120.3° | 119.9° |
| C24 | C15 | N16 | 120.4° | 120.1° |
| C15 | C24 | H5 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.3° | 119.9° |
| C14 | C13 | H1 | 120.3° | 119.9° |
| C13 | C14 | H16 | 119.9° | 120.0° |
| C14 | C15 | N16 | 119.3° | 120.0° |
| C15 | C14 | H16 | 119.9° | 120.1° |
| C15 | N16 | C17 | 115.4° | 120.0° |
| C15 | N16 | H22 | 122.3° | 120.0° |
| N16 | C17 | O23 | 119.0° | 120.0° |
| N16 | C17 | C18 | 121.9° | 120.0° |
| C17 | N16 | H22 | 122.3° | 120.0° |
| O23 | C17 | C18 | 119.1° | 120.0° |
| C17 | C18 | O19 | 107.8° | 109.5° |
| C17 | C18 | H17 | 109.9° | 109.5° |
| C17 | C18 | H18 | 109.9° | 109.5° |
| C18 | O19 | C20 | 114.9° | 117.0° |
| O19 | C18 | H17 | 109.9° | 109.5° |
| O19 | C18 | H18 | 109.9° | 109.5° |
| O19 | C20 | C21 | 119.9° | 120.0° |
| O19 | C20 | O22 | 120.6° | 120.0° |
| C21 | C20 | O22 | 119.6° | 120.0° |
| C20 | C21 | H2 | 109.5° | 109.5° |
| C20 | C21 | H3 | 109.5° | 109.4° |
| C20 | C21 | H4 | 109.4° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H2 | C21 | H4 | 109.5° | 109.4° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H6 | C28 | H7 | 109.5° | 109.6° |
| H10 | C07 | H11 | 109.4° | 109.5° |
| H12 | C08 | H13 | 109.5° | 109.8° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H20 | C27 | H21 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C03 | N30 | 179.8° | 179.8° |
| CL01 | C02 | C03 | C04 | 179.8° | 179.7° |
| CL01 | C02 | N30 | N29 | 179.8° | 179.7° |
| CL01 | C02 | C03 | H8 | 0.2° | 0.3° |
| C02 | C03 | C04 | H8 | 180.0° | 180.0° |
| C03 | C02 | N30 | N29 | 0.0° | 0.1° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | H9 | 180.0° | 180.0° |
| N30 | C02 | C03 | C04 | 0.0° | 0.0° |
| C02 | N30 | N29 | C05 | 0.0° | 0.0° |
| N30 | C02 | C03 | H8 | 180.0° | 180.0° |
| C03 | C04 | C05 | H9 | 180.0° | 180.0° |
| C03 | C04 | C05 | N29 | 0.1° | 0.0° |
| C03 | C04 | C05 | N06 | 179.3° | 180.0° |
| N30 | N29 | C05 | C04 | 0.1° | 0.0° |
| N30 | N29 | C05 | N06 | 179.4° | 180.0° |
| C04 | C05 | N29 | N06 | 179.3° | 180.0° |
| C04 | C05 | N06 | C28 | 19.1° | 180.0° |
| C04 | C05 | N06 | C07 | 176.1° | 55.7° |
| C05 | C04 | C03 | H8 | 180.0° | 180.0° |
| N29 | C05 | N06 | C28 | 161.6° | 0.0° |
| N29 | C05 | N06 | C07 | 4.6° | 124.3° |
| N29 | C05 | C04 | H9 | 179.9° | 180.0° |
| C05 | N06 | C28 | C07 | 159.2° | 124.2° |
| C05 | N06 | C28 | C27 | 149.6° | 172.7° |
| C05 | N06 | C07 | C08 | 148.3° | 172.8° |
| C05 | N06 | C28 | H6 | 29.4° | 67.3° |
| C05 | N06 | C28 | H7 | 90.1° | 52.8° |
| N06 | C05 | C04 | H9 | 0.6° | 0.0° |
| C05 | N06 | C07 | H10 | 91.5° | 52.8° |
| C05 | N06 | C07 | H11 | 28.0° | 67.3° |
| N06 | C28 | C27 | H6 | 120.3° | 119.9° |
| N06 | C28 | C27 | H7 | 120.3° | 119.9° |
| C28 | N06 | C07 | C08 | 52.4° | 63.1° |
| N06 | C28 | C27 | N09 | 49.6° | 53.8° |
| N06 | C28 | H6 | H7 | 119.2° | 120.1° |
| C28 | N06 | C07 | H10 | 67.8° | 176.9° |
| C28 | N06 | C07 | H11 | 172.7° | 56.9° |
| N06 | C28 | C27 | H20 | 70.9° | 65.9° |
| N06 | C28 | C27 | H21 | 170.1° | 173.5° |
| C07 | N06 | C28 | C27 | 51.2° | 63.1° |
| N06 | C07 | C08 | H10 | 120.2° | 120.0° |
| N06 | C07 | C08 | H11 | 120.2° | 120.0° |
| N06 | C07 | C08 | N09 | 51.9° | 53.8° |
| C07 | N06 | C28 | H6 | 171.5° | 56.9° |
| C07 | N06 | C28 | H7 | 69.1° | 176.9° |
| N06 | C07 | H10 | H11 | 119.3° | 120.1° |
| N06 | C07 | C08 | H12 | 172.3° | 173.5° |
| N06 | C07 | C08 | H13 | 68.5° | 65.8° |
| C28 | C27 | N09 | H20 | 120.5° | 119.7° |
| C28 | C27 | N09 | H21 | 120.5° | 119.7° |
| C28 | C27 | N09 | C08 | 51.5° | 51.2° |
| C28 | C27 | N09 | C10 | 127.4° | 128.8° |
| C27 | C28 | H6 | H7 | 119.2° | 120.1° |
| C28 | C27 | H20 | H21 | 118.5° | 120.4° |
| C07 | C08 | N09 | C27 | 52.6° | 51.2° |
| C07 | C08 | N09 | H12 | 120.4° | 119.7° |
| C07 | C08 | N09 | H13 | 120.4° | 119.7° |
| C07 | C08 | N09 | C10 | 126.3° | 128.8° |
| C08 | C07 | H10 | H11 | 119.3° | 120.0° |
| C07 | C08 | H12 | H13 | 118.8° | 120.5° |
| C27 | N09 | C08 | C10 | 178.9° | 180.0° |
| C27 | N09 | C10 | C11 | 1.0° | 0.0° |
| C27 | N09 | C10 | O26 | 179.8° | 179.7° |
| N09 | C27 | C28 | H6 | 169.8° | 66.1° |
| N09 | C27 | C28 | H7 | 70.7° | 173.8° |
| C27 | N09 | C08 | H12 | 173.0° | 170.9° |
| C27 | N09 | C08 | H13 | 67.9° | 68.5° |
| N09 | C27 | H20 | H21 | 118.5° | 120.5° |
| C08 | N09 | C10 | C11 | 179.7° | 180.0° |
| C08 | N09 | C10 | O26 | 1.0° | 0.3° |
| N09 | C08 | C07 | H10 | 68.3° | 173.8° |
| N09 | C08 | C07 | H11 | 172.2° | 66.1° |
| N09 | C08 | H12 | H13 | 118.8° | 120.4° |
| C08 | N09 | C27 | H20 | 69.0° | 68.5° |
| C08 | N09 | C27 | H21 | 172.0° | 170.9° |
| N09 | C10 | C11 | O26 | 179.3° | 179.7° |
| N09 | C10 | C11 | C12 | 163.2° | 179.7° |
| C10 | N09 | C08 | H12 | 5.9° | 9.1° |
| C10 | N09 | C08 | H13 | 113.3° | 111.5° |
| N09 | C10 | C11 | H14 | 43.4° | 59.7° |
| N09 | C10 | C11 | H15 | 77.1° | 60.3° |
| C10 | N09 | C27 | H20 | 112.1° | 111.5° |
| C10 | N09 | C27 | H21 | 6.8° | 9.2° |
| C10 | C11 | C12 | H14 | 119.8° | 120.0° |
| C10 | C11 | C12 | H15 | 119.8° | 120.0° |
| C10 | C11 | C12 | C25 | 76.3° | 90.0° |
| C10 | C11 | C12 | C13 | 102.3° | 90.0° |
| C10 | C11 | H14 | H15 | 120.7° | 120.0° |
| O26 | C10 | C11 | C12 | 16.1° | 0.0° |
| O26 | C10 | C11 | H14 | 135.9° | 120.0° |
| O26 | C10 | C11 | H15 | 103.7° | 120.0° |
| C11 | C12 | C25 | C13 | 178.6° | 180.0° |
| C11 | C12 | C25 | C24 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C11 | C12 | C13 | H1 | 0.7° | 0.2° |
| C12 | C11 | H14 | H15 | 120.7° | 120.0° |
| C11 | C12 | C25 | H19 | 0.6° | 0.0° |
| C12 | C25 | C24 | H19 | 180.0° | 180.0° |
| C12 | C25 | C24 | C15 | 0.1° | 0.2° |
| C25 | C12 | C13 | C14 | 0.7° | 0.0° |
| C25 | C12 | C13 | H1 | 179.3° | 179.7° |
| C12 | C25 | C24 | H5 | 179.9° | 179.8° |
| C25 | C12 | C11 | H14 | 43.4° | 150.1° |
| C25 | C12 | C11 | H15 | 163.9° | 30.0° |
| C24 | C25 | C12 | C13 | 0.7° | 0.0° |
| C25 | C24 | C15 | H5 | 180.0° | 179.5° |
| C25 | C24 | C15 | C14 | 0.9° | 0.5° |
| C25 | C24 | C15 | N16 | 179.0° | 180.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C13 | C12 | C11 | H14 | 137.9° | 30.0° |
| C13 | C12 | C11 | H15 | 17.4° | 150.0° |
| C12 | C13 | C14 | H16 | 179.9° | 179.8° |
| C13 | C12 | C25 | H19 | 179.3° | 180.0° |
| C24 | C15 | C14 | C13 | 0.9° | 0.5° |
| C24 | C15 | C14 | N16 | 178.2° | 179.5° |
| C24 | C15 | N16 | C17 | 93.0° | 147.2° |
| C24 | C15 | C14 | H16 | 179.1° | 179.5° |
| C15 | C24 | C25 | H19 | 180.0° | 179.7° |
| C24 | C15 | N16 | H22 | 87.0° | 32.8° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 179.1° | 180.0° |
| C14 | C15 | N16 | C17 | 85.1° | 33.3° |
| C15 | C14 | C13 | H1 | 179.9° | 180.0° |
| C14 | C15 | C24 | H5 | 179.1° | 180.0° |
| C14 | C15 | N16 | H22 | 94.9° | 146.8° |
| C15 | N16 | C17 | H22 | 180.0° | 179.9° |
| C15 | N16 | C17 | O23 | 0.5° | 5.2° |
| C15 | N16 | C17 | C18 | 179.8° | 174.7° |
| N16 | C15 | C24 | H5 | 1.0° | 0.5° |
| N16 | C15 | C14 | H16 | 0.9° | 0.0° |
| N16 | C17 | O23 | C18 | 179.7° | 180.0° |
| N16 | C17 | C18 | O19 | 160.0° | 180.0° |
| N16 | C17 | C18 | H17 | 40.2° | 60.0° |
| N16 | C17 | C18 | H18 | 80.3° | 60.0° |
| O23 | C17 | C18 | O19 | 19.7° | 0.0° |
| O23 | C17 | C18 | H17 | 139.5° | 120.0° |
| O23 | C17 | C18 | H18 | 100.0° | 120.0° |
| O23 | C17 | N16 | H22 | 179.4° | 174.7° |
| C17 | C18 | O19 | H17 | 119.7° | 120.0° |
| C17 | C18 | O19 | H18 | 119.7° | 120.0° |
| C17 | C18 | O19 | C20 | 119.0° | 179.9° |
| C17 | C18 | H17 | H18 | 120.8° | 120.0° |
| C18 | C17 | N16 | H22 | 0.3° | 5.3° |
| C18 | O19 | C20 | C21 | 165.6° | 180.0° |
| C18 | O19 | C20 | O22 | 14.3° | 0.1° |
| O19 | C18 | H17 | H18 | 120.8° | 120.0° |
| O19 | C20 | C21 | O22 | 179.9° | 179.9° |
| O19 | C20 | C21 | H2 | 179.9° | 90.0° |
| O19 | C20 | C21 | H3 | 60.1° | 30.0° |
| O19 | C20 | C21 | H4 | 59.9° | 150.1° |
| C20 | O19 | C18 | H17 | 121.3° | 60.0° |
| C20 | O19 | C18 | H18 | 0.8° | 60.0° |
| C20 | C21 | H2 | H3 | 120.0° | 120.0° |
| C20 | C21 | H2 | H4 | 120.0° | 120.0° |
| C20 | C21 | H3 | H4 | 120.0° | 120.0° |
| O22 | C20 | C21 | H2 | 0.0° | 89.9° |
| O22 | C20 | C21 | H3 | 120.0° | 150.1° |
| O22 | C20 | C21 | H4 | 120.0° | 30.0° |
| H1 | C13 | C14 | H16 | 0.1° | 0.0° |
| H2 | C21 | H3 | H4 | 120.0° | 120.0° |
| H5 | C24 | C25 | H19 | 0.1° | 0.2° |
| H6 | C28 | C27 | H20 | 49.4° | 174.2° |
| H6 | C28 | C27 | H21 | 69.6° | 53.6° |
| H7 | C28 | C27 | H20 | 168.8° | 54.1° |
| H7 | C28 | C27 | H21 | 49.8° | 66.5° |
| H8 | C03 | C04 | H9 | 0.0° | 0.0° |
| H10 | C07 | C08 | H12 | 52.1° | 66.5° |
| H10 | C07 | C08 | H13 | 171.3° | 54.1° |
| H11 | C07 | C08 | H12 | 67.4° | 53.6° |
| H11 | C07 | C08 | H13 | 51.7° | 174.2° |
