X3Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N06 | C05 | doub | 1.31Å | 1.32Å | Aromatic |
| N06 | N07 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N09 | C10 | sing | 1.46Å | 1.46Å | |
| N09 | C08 | sing | 1.38Å | 1.45Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | BR17 | sing | 1.89Å | 1.94Å | |
| N07 | C08 | sing | 1.37Å | 1.36Å | Aromatic |
| N07 | C29 | sing | 1.37Å | 1.30Å | Aromatic |
| C08 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C04 | C29 | doub | 1.39Å | 1.43Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C29 | N28 | sing | 1.34Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| N28 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | N20 | sing | 1.38Å | 1.45Å | |
| O23 | C22 | sing | 1.43Å | 1.40Å | |
| N20 | C21 | sing | 1.47Å | 1.45Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C24 | sing | 1.53Å | 1.53Å | |
| O27 | C26 | sing | 1.43Å | 1.40Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | O25 | sing | 1.43Å | 1.40Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C02 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.09Å | 1.10Å | |
| C03 | H16 | sing | 1.09Å | 1.10Å | |
| C03 | H17 | sing | 1.09Å | 1.10Å | |
| C05 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| N09 | H22 | sing | 0.97Å | 1.00Å | |
| N20 | H23 | sing | 0.97Å | 1.00Å | |
| O23 | H24 | sing | 0.97Å | 0.95Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| O27 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C12 | C13 | H3 | 120.0° | 120.0° |
| C13 | C12 | H19 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C13 | C14 | H20 | 120.0° | 120.0° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C12 | C11 | C16 | 119.9° | 120.0° |
| C11 | C12 | H19 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | H4 | 120.0° | 120.0° |
| C15 | C14 | H20 | 120.1° | 120.0° |
| C05 | N06 | N07 | 108.9° | 108.9° |
| N06 | C05 | C04 | 108.0° | 108.9° |
| N06 | C05 | H18 | 126.0° | 125.6° |
| N06 | N07 | C08 | 129.0° | 132.4° |
| N06 | N07 | C29 | 108.9° | 107.6° |
| C05 | C04 | C29 | 106.3° | 107.6° |
| C05 | C04 | C02 | 126.1° | 126.2° |
| C04 | C05 | H18 | 126.0° | 125.5° |
| C10 | C11 | C16 | 119.8° | 120.0° |
| C11 | C10 | N09 | 110.2° | 109.5° |
| C11 | C10 | H1 | 109.3° | 109.4° |
| C11 | C10 | H2 | 109.3° | 109.4° |
| C11 | C16 | C15 | 120.2° | 120.0° |
| C11 | C16 | BR17 | 119.7° | 120.0° |
| C10 | N09 | C08 | 120.2° | 120.0° |
| N09 | C10 | H1 | 109.3° | 109.5° |
| N09 | C10 | H2 | 109.3° | 109.5° |
| C10 | N09 | H22 | 106.7° | 120.0° |
| N09 | C08 | N07 | 120.7° | 120.5° |
| N09 | C08 | C18 | 120.8° | 120.5° |
| C08 | N09 | H22 | 106.7° | 120.0° |
| C15 | C16 | BR17 | 120.1° | 120.0° |
| C16 | C15 | H4 | 120.0° | 120.0° |
| C08 | N07 | C29 | 122.1° | 119.9° |
| N07 | C08 | C18 | 118.5° | 119.1° |
| N07 | C29 | C04 | 107.8° | 107.0° |
| N07 | C29 | N28 | 120.8° | 120.7° |
| C08 | C18 | C19 | 118.0° | 119.3° |
| C08 | C18 | H21 | 121.0° | 120.3° |
| C29 | C04 | C02 | 127.5° | 126.3° |
| C04 | C29 | N28 | 131.4° | 132.4° |
| C04 | C02 | C03 | 111.6° | 109.5° |
| C04 | C02 | C01 | 111.9° | 109.5° |
| C04 | C02 | H14 | 107.4° | 109.4° |
| C29 | N28 | C19 | 120.5° | 120.9° |
| C03 | C02 | C01 | 110.9° | 109.5° |
| C03 | C02 | H14 | 107.4° | 109.5° |
| C02 | C03 | H15 | 109.5° | 109.5° |
| C02 | C03 | H16 | 109.5° | 109.5° |
| C02 | C03 | H17 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C02 | C01 | H12 | 109.5° | 109.4° |
| C02 | C01 | H13 | 109.5° | 109.5° |
| C01 | C02 | H14 | 107.4° | 109.5° |
| C18 | C19 | N28 | 120.1° | 120.2° |
| C18 | C19 | N20 | 119.4° | 119.9° |
| C19 | C18 | H21 | 121.0° | 120.4° |
| N28 | C19 | N20 | 120.4° | 119.9° |
| C19 | N20 | C21 | 121.0° | 120.1° |
| C19 | N20 | H23 | 106.5° | 120.0° |
| O23 | C22 | C21 | 108.2° | 109.4° |
| O23 | C22 | H6 | 109.8° | 109.4° |
| O23 | C22 | H7 | 109.8° | 109.5° |
| C22 | O23 | H24 | 109.5° | 114.0° |
| N20 | C21 | C22 | 108.7° | 109.5° |
| N20 | C21 | C24 | 108.8° | 109.5° |
| N20 | C21 | H5 | 110.7° | 109.4° |
| C21 | N20 | H23 | 106.5° | 120.0° |
| C22 | C21 | C24 | 109.2° | 109.5° |
| C22 | C21 | H5 | 109.7° | 109.5° |
| C21 | C22 | H6 | 109.8° | 109.5° |
| C21 | C22 | H7 | 109.8° | 109.5° |
| C21 | C24 | C26 | 109.6° | 109.5° |
| C21 | C24 | O25 | 109.6° | 109.5° |
| C24 | C21 | H5 | 109.6° | 109.4° |
| C21 | C24 | H8 | 108.7° | 109.5° |
| O27 | C26 | C24 | 108.4° | 109.5° |
| O27 | C26 | H9 | 109.8° | 109.5° |
| O27 | C26 | H10 | 109.7° | 109.5° |
| C26 | O27 | H26 | 109.5° | 114.0° |
| C26 | C24 | O25 | 109.7° | 109.5° |
| C26 | C24 | H8 | 108.7° | 109.5° |
| C24 | C26 | H9 | 109.7° | 109.5° |
| C24 | C26 | H10 | 109.7° | 109.5° |
| O25 | C24 | H8 | 110.5° | 109.5° |
| C24 | O25 | H25 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H9 | C26 | H10 | 109.4° | 109.5° |
| H11 | C01 | H12 | 109.4° | 109.5° |
| H11 | C01 | H13 | 109.5° | 109.5° |
| H12 | C01 | H13 | 109.5° | 109.5° |
| H15 | C03 | H16 | 109.4° | 109.5° |
| H15 | C03 | H17 | 109.5° | 109.4° |
| H16 | C03 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H3 | 180.0° | 179.7° |
| C13 | C12 | C11 | H19 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C11 | C10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.1° | 0.0° |
| C12 | C13 | C14 | H20 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | C15 | H20 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C14 | C13 | C12 | H19 | 179.8° | 180.0° |
| C12 | C11 | C10 | C16 | 180.0° | 179.9° |
| C12 | C11 | C10 | N09 | 50.3° | 99.9° |
| C12 | C11 | C16 | C15 | 0.1° | 0.0° |
| C12 | C11 | C16 | BR17 | 179.9° | 180.0° |
| C12 | C11 | C10 | H1 | 170.5° | 20.1° |
| C12 | C11 | C10 | H2 | 69.8° | 140.0° |
| C11 | C12 | C13 | H3 | 179.8° | 179.7° |
| C14 | C15 | C16 | C11 | 0.2° | 0.0° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C14 | C15 | C16 | BR17 | 180.0° | 180.0° |
| C15 | C14 | C13 | H3 | 179.9° | 179.7° |
| N06 | C05 | C04 | H18 | 180.0° | 180.0° |
| C05 | N06 | N07 | C08 | 179.8° | 180.0° |
| C05 | N06 | N07 | C29 | 0.0° | 0.5° |
| N06 | C05 | C04 | C29 | 0.1° | 0.0° |
| N06 | C05 | C04 | C02 | 180.0° | 179.7° |
| N07 | N06 | C05 | C04 | 0.1° | 0.3° |
| N06 | N07 | C08 | N09 | 0.2° | 1.0° |
| N06 | N07 | C08 | C29 | 179.8° | 179.5° |
| N06 | N07 | C08 | C18 | 179.8° | 179.9° |
| N06 | N07 | C29 | C04 | 0.1° | 0.5° |
| N06 | N07 | C29 | N28 | 179.8° | 179.6° |
| N07 | N06 | C05 | H18 | 179.9° | 179.7° |
| C05 | C04 | C29 | N07 | 0.1° | 0.3° |
| C05 | C04 | C29 | C02 | 179.9° | 179.7° |
| C05 | C04 | C29 | N28 | 179.8° | 179.8° |
| C05 | C04 | C02 | C03 | 105.0° | 60.3° |
| C05 | C04 | C02 | C01 | 130.0° | 59.7° |
| C05 | C04 | C02 | H14 | 12.4° | 179.7° |
| C11 | C10 | N09 | H1 | 120.1° | 120.0° |
| C11 | C10 | N09 | H2 | 120.1° | 120.0° |
| C11 | C10 | N09 | C08 | 114.3° | 180.0° |
| C10 | C11 | C16 | C15 | 179.9° | 179.9° |
| C10 | C11 | C16 | BR17 | 0.0° | 0.0° |
| C11 | C10 | H1 | H2 | 119.6° | 119.9° |
| C10 | C11 | C12 | H19 | 0.1° | 0.1° |
| C11 | C10 | N09 | H22 | 124.1° | 0.1° |
| C16 | C11 | C10 | N09 | 129.6° | 80.0° |
| C11 | C16 | C15 | BR17 | 179.8° | 180.0° |
| C16 | C11 | C10 | H1 | 9.5° | 160.0° |
| C16 | C11 | C10 | H2 | 110.2° | 40.0° |
| C11 | C16 | C15 | H4 | 179.8° | 180.0° |
| C16 | C11 | C12 | H19 | 179.9° | 180.0° |
| C10 | N09 | C08 | H22 | 121.5° | 179.9° |
| C10 | N09 | C08 | N07 | 168.0° | 179.0° |
| C10 | N09 | C08 | C18 | 12.0° | 0.0° |
| N09 | C10 | H1 | H2 | 119.6° | 120.1° |
| N09 | C08 | N07 | C18 | 180.0° | 179.1° |
| N09 | C08 | N07 | C29 | 180.0° | 179.5° |
| N09 | C08 | C18 | C19 | 180.0° | 180.0° |
| C08 | N09 | C10 | H1 | 5.8° | 60.0° |
| C08 | N09 | C10 | H2 | 125.5° | 60.0° |
| N09 | C08 | C18 | H21 | 0.0° | 1.0° |
| C16 | C15 | C14 | H20 | 179.9° | 180.0° |
| BR17 | C16 | C15 | H4 | 0.0° | 0.0° |
| C08 | N07 | C29 | C04 | 179.8° | 180.0° |
| C08 | N07 | C29 | N28 | 0.1° | 0.0° |
| N07 | C08 | C18 | C19 | 0.1° | 1.0° |
| N07 | C08 | C18 | H21 | 179.9° | 180.0° |
| N07 | C08 | N09 | H22 | 46.5° | 1.0° |
| C29 | N07 | C08 | C18 | 0.0° | 0.5° |
| N07 | C29 | C04 | N28 | 179.7° | 180.0° |
| N07 | C29 | C04 | C02 | 180.0° | 180.0° |
| N07 | C29 | N28 | C19 | 0.1° | 0.0° |
| C08 | C18 | C19 | H21 | 180.0° | 179.0° |
| C08 | C18 | C19 | N28 | 0.0° | 1.0° |
| C08 | C18 | C19 | N20 | 179.9° | 180.0° |
| C18 | C08 | N09 | H22 | 133.5° | 179.9° |
| C29 | C04 | C02 | C03 | 75.1° | 120.0° |
| C29 | C04 | C02 | C01 | 49.8° | 120.0° |
| C04 | C29 | N28 | C19 | 179.8° | 180.0° |
| C29 | C04 | C02 | H14 | 167.4° | 0.0° |
| C29 | C04 | C05 | H18 | 179.9° | 180.0° |
| C02 | C04 | C29 | N28 | 0.3° | 0.0° |
| C04 | C02 | C03 | C01 | 125.5° | 120.0° |
| C04 | C02 | C03 | H14 | 117.4° | 119.9° |
| C04 | C02 | C01 | H14 | 117.6° | 120.0° |
| C04 | C02 | C01 | H11 | 180.0° | 60.0° |
| C04 | C02 | C01 | H12 | 60.0° | 60.0° |
| C04 | C02 | C01 | H13 | 60.0° | 180.0° |
| C04 | C02 | C03 | H15 | 180.0° | 60.1° |
| C04 | C02 | C03 | H16 | 60.0° | 60.0° |
| C04 | C02 | C03 | H17 | 60.0° | 180.0° |
| C02 | C04 | C05 | H18 | 0.0° | 0.3° |
| C29 | N28 | C19 | C18 | 0.1° | 0.6° |
| C29 | N28 | C19 | N20 | 180.0° | 179.5° |
| C03 | C02 | C01 | H14 | 117.1° | 120.0° |
| C03 | C02 | C01 | H11 | 54.7° | 180.0° |
| C03 | C02 | C01 | H12 | 174.6° | 60.0° |
| C03 | C02 | C01 | H13 | 65.4° | 60.0° |
| C02 | C03 | H15 | H16 | 120.0° | 120.1° |
| C02 | C03 | H15 | H17 | 120.0° | 120.0° |
| C02 | C03 | H16 | H17 | 120.0° | 120.0° |
| C02 | C01 | H11 | H12 | 120.0° | 119.9° |
| C02 | C01 | H11 | H13 | 120.0° | 120.0° |
| C02 | C01 | H12 | H13 | 120.0° | 120.0° |
| C01 | C02 | C03 | H15 | 54.4° | 60.0° |
| C01 | C02 | C03 | H16 | 65.5° | 180.0° |
| C01 | C02 | C03 | H17 | 174.5° | 60.0° |
| C18 | C19 | N28 | N20 | 179.9° | 179.0° |
| C18 | C19 | N20 | C21 | 157.0° | 180.0° |
| C18 | C19 | N20 | H23 | 35.4° | 0.0° |
| N28 | C19 | N20 | C21 | 23.1° | 1.0° |
| N28 | C19 | C18 | H21 | 180.0° | 180.0° |
| N28 | C19 | N20 | H23 | 144.7° | 179.0° |
| C19 | N20 | C21 | H23 | 121.6° | 180.0° |
| C19 | N20 | C21 | C22 | 102.2° | 85.0° |
| C19 | N20 | C21 | C24 | 138.9° | 154.9° |
| C19 | N20 | C21 | H5 | 18.3° | 35.0° |
| N20 | C19 | C18 | H21 | 0.1° | 1.0° |
| O23 | C22 | C21 | N20 | 25.2° | 64.5° |
| O23 | C22 | C21 | H6 | 119.8° | 119.9° |
| O23 | C22 | C21 | H7 | 119.8° | 120.0° |
| O23 | C22 | C21 | C24 | 143.8° | 55.6° |
| O23 | C22 | C21 | H5 | 96.0° | 175.6° |
| O23 | C22 | H6 | H7 | 120.6° | 120.0° |
| N20 | C21 | C22 | C24 | 118.6° | 120.1° |
| N20 | C21 | C22 | H5 | 121.2° | 119.9° |
| N20 | C21 | C24 | H5 | 121.3° | 119.9° |
| N20 | C21 | C24 | C26 | 95.1° | 61.9° |
| N20 | C21 | C24 | O25 | 144.5° | 178.1° |
| N20 | C21 | C22 | H6 | 145.0° | 175.6° |
| N20 | C21 | C22 | H7 | 94.6° | 55.5° |
| N20 | C21 | C24 | H8 | 23.6° | 58.1° |
| C22 | C21 | C24 | H5 | 120.2° | 120.0° |
| C22 | C21 | C24 | C26 | 146.4° | 178.0° |
| C22 | C21 | C24 | O25 | 25.9° | 58.0° |
| C21 | C22 | H6 | H7 | 120.6° | 120.1° |
| C22 | C21 | C24 | H8 | 95.0° | 61.9° |
| C22 | C21 | N20 | H23 | 19.4° | 95.0° |
| C21 | C22 | O23 | H24 | 180.0° | 180.0° |
| C21 | C24 | C26 | O27 | 53.6° | 175.0° |
| C21 | C24 | C26 | O25 | 120.4° | 120.0° |
| C21 | C24 | C26 | H8 | 118.7° | 120.0° |
| C21 | C24 | O25 | H8 | 119.8° | 120.0° |
| C24 | C21 | C22 | H6 | 96.4° | 64.4° |
| C24 | C21 | C22 | H7 | 24.1° | 175.6° |
| C21 | C24 | C26 | H9 | 173.5° | 55.0° |
| C21 | C24 | C26 | H10 | 66.2° | 65.0° |
| C24 | C21 | N20 | H23 | 99.5° | 25.1° |
| C21 | C24 | O25 | H25 | 180.0° | 55.2° |
| O27 | C26 | C24 | H9 | 119.9° | 120.0° |
| O27 | C26 | C24 | H10 | 119.8° | 120.0° |
| O27 | C26 | C24 | O25 | 174.0° | 65.0° |
| O27 | C26 | C24 | H8 | 65.1° | 55.0° |
| O27 | C26 | H9 | H10 | 120.5° | 120.0° |
| C26 | C24 | O25 | H8 | 119.9° | 120.0° |
| C26 | C24 | C21 | H5 | 26.2° | 58.0° |
| C24 | C26 | H9 | H10 | 120.5° | 120.0° |
| C26 | C24 | O25 | H25 | 59.7° | 64.8° |
| C24 | C26 | O27 | H26 | 180.0° | 180.0° |
| O25 | C24 | C21 | H5 | 94.2° | 62.0° |
| O25 | C24 | C26 | H9 | 66.2° | 175.0° |
| O25 | C24 | C26 | H10 | 54.1° | 55.0° |
| H1 | C10 | N09 | H22 | 115.7° | 120.0° |
| H2 | C10 | N09 | H22 | 4.0° | 119.9° |
| H3 | C13 | C12 | H19 | 0.2° | 0.3° |
| H3 | C13 | C14 | H20 | 0.1° | 0.3° |
| H4 | C15 | C14 | H20 | 0.1° | 0.0° |
| H5 | C21 | C22 | H6 | 23.8° | 55.6° |
| H5 | C21 | C22 | H7 | 144.2° | 64.4° |
| H5 | C21 | C24 | H8 | 144.9° | 178.0° |
| H5 | C21 | N20 | H23 | 139.9° | 145.0° |
| H6 | C22 | O23 | H24 | 60.2° | 60.1° |
| H7 | C22 | O23 | H24 | 60.2° | 60.0° |
| H8 | C24 | C26 | H9 | 54.8° | 65.0° |
| H8 | C24 | C26 | H10 | 175.1° | 175.0° |
| H8 | C24 | O25 | H25 | 60.2° | 175.2° |
| H9 | C26 | O27 | H26 | 60.1° | 60.0° |
| H10 | C26 | O27 | H26 | 60.2° | 60.0° |
| H11 | C01 | H12 | H13 | 120.0° | 120.0° |
| H11 | C01 | C02 | H14 | 62.4° | 60.0° |
| H12 | C01 | C02 | H14 | 57.6° | 180.0° |
| H13 | C01 | C02 | H14 | 177.6° | 60.0° |
| H14 | C02 | C03 | H15 | 62.6° | 180.0° |
| H14 | C02 | C03 | H16 | 177.4° | 60.0° |
| H14 | C02 | C03 | H17 | 57.4° | 60.0° |
| H15 | C03 | H16 | H17 | 120.0° | 119.9° |
