XOZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C5 | sing | 1.38Å | 1.33Å | Aromatic |
| N4 | C3 | sing | 1.37Å | 1.30Å | Aromatic |
| N6 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.32Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.40Å | Aromatic |
| C2 | C27 | sing | 1.48Å | 1.41Å | |
| C1 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| S31 | C27 | sing | 1.76Å | 1.72Å | Aromatic |
| S31 | C30 | sing | 1.71Å | 1.72Å | Aromatic |
| C9 | O10 | sing | 1.36Å | 1.37Å | |
| C27 | C28 | doub | 1.35Å | 1.35Å | Aromatic |
| F26 | C25 | sing | 1.35Å | 1.32Å | |
| O10 | C11 | sing | 1.36Å | 1.37Å | |
| C28 | N29 | sing | 1.32Å | 1.36Å | Aromatic |
| C30 | N29 | doub | 1.29Å | 1.35Å | Aromatic |
| C25 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | F13 | sing | 1.35Å | 1.35Å | |
| C12 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.40Å | 1.34Å | |
| N16 | C17 | sing | 1.35Å | 1.34Å | |
| C17 | N18 | sing | 1.35Å | 1.33Å | |
| C17 | O23 | doub | 1.22Å | 1.23Å | |
| N18 | C19 | sing | 1.46Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | O21 | sing | 1.43Å | 1.45Å | |
| O21 | C22 | sing | 1.43Å | 1.46Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| N18 | H12 | sing | 0.97Å | 1.00Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N4 | C3 | 110.7° | 110.3° |
| N4 | C5 | N6 | 131.3° | 132.9° |
| N4 | C5 | C1 | 106.5° | 107.3° |
| C5 | N4 | H15 | 124.7° | 124.9° |
| N4 | C3 | C2 | 110.3° | 109.6° |
| C3 | N4 | H15 | 124.6° | 124.8° |
| N4 | C3 | H16 | 124.8° | 125.2° |
| C5 | N6 | C7 | 119.8° | 121.8° |
| N6 | C5 | C1 | 122.2° | 119.8° |
| N6 | C7 | C8 | 121.7° | 121.6° |
| N6 | C7 | H1 | 119.2° | 119.2° |
| C5 | C1 | C2 | 105.4° | 106.3° |
| C5 | C1 | C9 | 118.5° | 119.5° |
| C3 | C2 | C1 | 107.1° | 106.5° |
| C3 | C2 | C27 | 123.7° | 126.8° |
| C2 | C3 | H16 | 124.8° | 125.1° |
| C7 | C8 | C9 | 119.7° | 119.2° |
| C8 | C7 | H1 | 119.2° | 119.2° |
| C7 | C8 | H2 | 120.1° | 120.4° |
| C1 | C2 | C27 | 129.2° | 126.7° |
| C2 | C1 | C9 | 136.1° | 134.3° |
| C2 | C27 | S31 | 121.1° | 126.1° |
| C2 | C27 | C28 | 130.5° | 126.1° |
| C1 | C9 | C8 | 118.1° | 118.0° |
| C1 | C9 | O10 | 120.2° | 121.0° |
| C8 | C9 | O10 | 121.7° | 121.0° |
| C9 | C8 | H2 | 120.1° | 120.4° |
| C27 | S31 | C30 | 92.9° | 90.3° |
| S31 | C27 | C28 | 108.3° | 107.8° |
| S31 | C30 | N29 | 108.8° | 110.4° |
| S31 | C30 | H17 | 125.6° | 124.8° |
| C9 | O10 | C11 | 117.5° | 118.0° |
| C27 | C28 | N29 | 115.4° | 114.2° |
| C27 | C28 | H9 | 122.3° | 122.9° |
| F26 | C25 | C11 | 119.4° | 120.0° |
| F26 | C25 | C24 | 119.0° | 120.0° |
| O10 | C11 | C25 | 121.2° | 120.0° |
| O10 | C11 | C12 | 120.2° | 120.0° |
| C28 | N29 | C30 | 114.6° | 117.2° |
| N29 | C28 | H9 | 122.3° | 122.9° |
| N29 | C30 | H17 | 125.6° | 124.7° |
| C11 | C25 | C24 | 121.6° | 120.0° |
| C25 | C11 | C12 | 118.5° | 120.0° |
| C25 | C24 | C15 | 120.0° | 120.0° |
| C25 | C24 | H8 | 120.0° | 120.0° |
| C11 | C12 | F13 | 119.8° | 120.0° |
| C11 | C12 | C14 | 120.4° | 119.9° |
| C24 | C15 | C14 | 119.2° | 120.0° |
| C24 | C15 | N16 | 116.6° | 120.1° |
| C15 | C24 | H8 | 120.0° | 120.0° |
| F13 | C12 | C14 | 119.8° | 120.0° |
| C12 | C14 | C15 | 120.3° | 120.0° |
| C12 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | N16 | 124.1° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C15 | N16 | C17 | 126.4° | 120.1° |
| C15 | N16 | H13 | 116.8° | 119.9° |
| N16 | C17 | N18 | 116.4° | 120.0° |
| N16 | C17 | O23 | 123.8° | 120.0° |
| C17 | N16 | H13 | 116.8° | 120.0° |
| N18 | C17 | O23 | 119.8° | 120.0° |
| C17 | N18 | C19 | 120.1° | 120.0° |
| C17 | N18 | H12 | 120.0° | 120.0° |
| N18 | C19 | C20 | 111.9° | 109.5° |
| N18 | C19 | H10 | 108.9° | 109.5° |
| N18 | C19 | H11 | 108.9° | 109.5° |
| C19 | N18 | H12 | 120.0° | 120.0° |
| C19 | C20 | O21 | 110.6° | 109.5° |
| C19 | C20 | H3 | 109.2° | 109.4° |
| C19 | C20 | H4 | 109.2° | 109.5° |
| C20 | C19 | H10 | 108.9° | 109.5° |
| C20 | C19 | H11 | 108.8° | 109.4° |
| C20 | O21 | C22 | 115.4° | 114.0° |
| O21 | C20 | H3 | 109.2° | 109.5° |
| O21 | C20 | H4 | 109.2° | 109.5° |
| O21 | C22 | H5 | 109.5° | 109.4° |
| O21 | C22 | H6 | 109.4° | 109.5° |
| O21 | C22 | H7 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.4° |
| H5 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N4 | C3 | H15 | 180.0° | 179.9° |
| N4 | C5 | N6 | C1 | 178.5° | 179.7° |
| N4 | C5 | N6 | C7 | 179.4° | 179.7° |
| C5 | N4 | C3 | C2 | 0.8° | 0.3° |
| N4 | C5 | C1 | C2 | 0.2° | 0.3° |
| N4 | C5 | C1 | C9 | 179.5° | 179.7° |
| C5 | N4 | C3 | H16 | 179.3° | 180.0° |
| C3 | N4 | C5 | N6 | 179.3° | 179.7° |
| C3 | N4 | C5 | C1 | 0.6° | 0.0° |
| N4 | C3 | C2 | H16 | 180.0° | 179.8° |
| N4 | C3 | C2 | C1 | 0.6° | 0.4° |
| N4 | C3 | C2 | C27 | 179.7° | 180.0° |
| C5 | N6 | C7 | C8 | 0.0° | 0.0° |
| N6 | C5 | C1 | C2 | 179.0° | 180.0° |
| N6 | C5 | C1 | C9 | 0.7° | 0.0° |
| C5 | N6 | C7 | H1 | 179.9° | 180.0° |
| N6 | C5 | N4 | H15 | 0.8° | 0.2° |
| C7 | N6 | C5 | C1 | 0.9° | 0.0° |
| N6 | C7 | C8 | H1 | 180.0° | 179.9° |
| N6 | C7 | C8 | C9 | 0.9° | 0.0° |
| N6 | C7 | C8 | H2 | 179.1° | 179.9° |
| C5 | C1 | C2 | C3 | 0.2° | 0.4° |
| C5 | C1 | C2 | C9 | 179.7° | 180.0° |
| C5 | C1 | C2 | C27 | 179.3° | 180.0° |
| C5 | C1 | C9 | C8 | 0.3° | 0.0° |
| C5 | C1 | C9 | O10 | 179.5° | 180.0° |
| C1 | C5 | N4 | H15 | 179.4° | 179.9° |
| C3 | C2 | C1 | C27 | 179.1° | 179.6° |
| C3 | C2 | C1 | C9 | 179.9° | 179.6° |
| C3 | C2 | C27 | S31 | 36.0° | 130.0° |
| C3 | C2 | C27 | C28 | 139.8° | 50.0° |
| C2 | C3 | N4 | H15 | 179.3° | 179.8° |
| C7 | C8 | C9 | C1 | 1.0° | 0.1° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | O10 | 178.7° | 180.0° |
| C2 | C1 | C9 | C8 | 179.9° | 180.0° |
| C1 | C2 | C27 | S31 | 145.1° | 50.5° |
| C2 | C1 | C9 | O10 | 0.1° | 0.0° |
| C1 | C2 | C27 | C28 | 39.1° | 129.5° |
| C1 | C2 | C3 | H16 | 179.4° | 179.8° |
| C27 | C2 | C1 | C9 | 1.1° | 0.0° |
| C2 | C27 | S31 | C28 | 176.6° | 180.0° |
| C2 | C27 | S31 | C30 | 177.2° | 179.8° |
| C2 | C27 | C28 | N29 | 177.8° | 180.0° |
| C2 | C27 | C28 | H9 | 2.2° | 0.3° |
| C27 | C2 | C3 | H16 | 0.3° | 0.2° |
| C1 | C9 | C8 | O10 | 179.7° | 180.0° |
| C1 | C9 | O10 | C11 | 155.6° | 180.0° |
| C1 | C9 | C8 | H2 | 179.0° | 179.9° |
| C8 | C9 | O10 | C11 | 24.1° | 0.0° |
| C9 | C8 | C7 | H1 | 179.1° | 180.0° |
| S31 | C27 | C28 | N29 | 1.6° | 0.0° |
| C27 | S31 | C30 | N29 | 0.5° | 0.3° |
| S31 | C27 | C28 | H9 | 178.4° | 179.8° |
| C27 | S31 | C30 | H17 | 179.5° | 179.9° |
| C30 | S31 | C27 | C28 | 0.6° | 0.2° |
| S31 | C30 | N29 | C28 | 1.5° | 0.4° |
| S31 | C30 | N29 | H17 | 180.0° | 179.6° |
| C9 | O10 | C11 | C25 | 63.4° | 90.0° |
| C9 | O10 | C11 | C12 | 119.1° | 89.7° |
| O10 | C9 | C8 | H2 | 1.3° | 0.1° |
| C27 | C28 | N29 | H9 | 180.0° | 179.8° |
| C27 | C28 | N29 | C30 | 2.1° | 0.3° |
| F26 | C25 | C11 | O10 | 2.2° | 0.0° |
| F26 | C25 | C11 | C24 | 180.0° | 180.0° |
| F26 | C25 | C11 | C12 | 179.7° | 179.7° |
| F26 | C25 | C24 | C15 | 179.2° | 179.9° |
| F26 | C25 | C24 | H8 | 0.8° | 0.1° |
| O10 | C11 | C25 | C12 | 177.5° | 179.7° |
| O10 | C11 | C25 | C24 | 177.8° | 180.0° |
| O10 | C11 | C12 | F13 | 2.3° | 0.3° |
| O10 | C11 | C12 | C14 | 177.9° | 179.7° |
| C28 | N29 | C30 | H17 | 178.5° | 180.0° |
| C30 | N29 | C28 | H9 | 177.9° | 180.0° |
| C11 | C25 | C24 | C15 | 0.8° | 0.1° |
| C25 | C11 | C12 | F13 | 179.8° | 180.0° |
| C25 | C11 | C12 | C14 | 0.3° | 0.5° |
| C11 | C25 | C24 | H8 | 179.1° | 180.0° |
| C24 | C25 | C11 | C12 | 0.3° | 0.2° |
| C25 | C24 | C15 | H8 | 180.0° | 179.9° |
| C25 | C24 | C15 | C14 | 1.9° | 0.1° |
| C25 | C24 | C15 | N16 | 179.1° | 179.7° |
| C11 | C12 | F13 | C14 | 179.9° | 179.5° |
| C11 | C12 | C14 | C15 | 0.8° | 0.5° |
| C11 | C12 | C14 | H14 | 179.2° | 179.5° |
| C24 | C15 | C14 | C12 | 1.9° | 0.2° |
| C24 | C15 | C14 | N16 | 177.0° | 179.8° |
| C24 | C15 | N16 | C17 | 179.3° | 146.9° |
| C24 | C15 | N16 | H13 | 0.7° | 33.1° |
| C24 | C15 | C14 | H14 | 178.1° | 179.8° |
| F13 | C12 | C14 | C15 | 179.1° | 180.0° |
| F13 | C12 | C14 | H14 | 0.9° | 0.0° |
| C12 | C14 | C15 | H14 | 180.0° | 179.9° |
| C12 | C14 | C15 | N16 | 178.9° | 180.0° |
| C14 | C15 | N16 | C17 | 2.3° | 33.2° |
| C14 | C15 | C24 | H8 | 178.0° | 180.0° |
| C14 | C15 | N16 | H13 | 177.7° | 146.7° |
| C15 | N16 | C17 | H13 | 180.0° | 179.9° |
| C15 | N16 | C17 | N18 | 175.4° | 174.7° |
| C15 | N16 | C17 | O23 | 6.6° | 5.4° |
| N16 | C15 | C24 | H8 | 0.9° | 0.2° |
| N16 | C15 | C14 | H14 | 1.1° | 0.0° |
| N16 | C17 | N18 | O23 | 178.0° | 179.9° |
| N16 | C17 | N18 | C19 | 176.0° | 180.0° |
| N16 | C17 | N18 | H12 | 4.0° | 0.0° |
| C17 | N18 | C19 | H12 | 180.0° | 180.0° |
| C17 | N18 | C19 | C20 | 114.1° | 180.0° |
| C17 | N18 | C19 | H10 | 6.3° | 60.0° |
| C17 | N18 | C19 | H11 | 125.6° | 60.0° |
| N18 | C17 | N16 | H13 | 4.5° | 5.3° |
| O23 | C17 | N18 | C19 | 2.0° | 0.0° |
| O23 | C17 | N18 | H12 | 178.0° | 179.9° |
| O23 | C17 | N16 | H13 | 173.4° | 174.7° |
| N18 | C19 | C20 | H10 | 120.4° | 120.0° |
| N18 | C19 | C20 | H11 | 120.4° | 120.0° |
| N18 | C19 | C20 | O21 | 115.5° | 65.0° |
| N18 | C19 | C20 | H3 | 4.6° | 55.0° |
| N18 | C19 | C20 | H4 | 124.3° | 175.0° |
| N18 | C19 | H10 | H11 | 118.9° | 120.0° |
| C19 | C20 | O21 | H3 | 120.2° | 120.0° |
| C19 | C20 | O21 | H4 | 120.2° | 120.0° |
| C19 | C20 | O21 | C22 | 63.5° | 180.0° |
| C19 | C20 | H3 | H4 | 119.5° | 120.0° |
| C20 | C19 | H10 | H11 | 118.8° | 119.9° |
| C20 | C19 | N18 | H12 | 65.9° | 0.1° |
| O21 | C20 | H3 | H4 | 119.5° | 120.0° |
| C20 | O21 | C22 | H5 | 180.0° | 180.0° |
| C20 | O21 | C22 | H6 | 60.0° | 60.0° |
| C20 | O21 | C22 | H7 | 60.0° | 60.1° |
| O21 | C20 | C19 | H10 | 124.1° | 175.0° |
| O21 | C20 | C19 | H11 | 4.8° | 55.0° |
| C22 | O21 | C20 | H3 | 176.3° | 60.0° |
| C22 | O21 | C20 | H4 | 56.7° | 60.0° |
| O21 | C22 | H5 | H6 | 120.0° | 120.0° |
| O21 | C22 | H5 | H7 | 120.0° | 120.0° |
| O21 | C22 | H6 | H7 | 120.0° | 120.0° |
| H1 | C7 | C8 | H2 | 0.9° | 0.1° |
| H3 | C20 | C19 | H10 | 115.7° | 65.0° |
| H3 | C20 | C19 | H11 | 125.0° | 175.0° |
| H4 | C20 | C19 | H10 | 3.9° | 55.0° |
| H4 | C20 | C19 | H11 | 115.3° | 65.0° |
| H5 | C22 | H6 | H7 | 120.0° | 120.0° |
| H10 | C19 | N18 | H12 | 173.7° | 119.9° |
| H11 | C19 | N18 | H12 | 54.4° | 120.0° |
| H15 | N4 | C3 | H16 | 0.7° | 0.0° |
