MZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| O11 | C1 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.46Å | 1.51Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N10 | sing | 1.38Å | 1.36Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | O12 | sing | 1.36Å | 1.38Å | |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C15 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | doub | 1.36Å | 1.41Å | |
| C9 | C8 | sing | 1.41Å | 1.39Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | C9 | sing | 1.34Å | 1.34Å | |
| C9 | O17 | doub | 1.22Å | 1.26Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| O11 | C14 | sing | 1.43Å | 1.42Å | |
| O12 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | O11 | 108.6° | 120.2° |
| C6 | C1 | C2 | 119.9° | 119.6° |
| C1 | C6 | C5 | 124.0° | 120.4° |
| C1 | C6 | H6 | 118.0° | 119.8° |
| O11 | C1 | C2 | 131.5° | 120.2° |
| C1 | O11 | C14 | 136.7° | 117.0° |
| C1 | C2 | C3 | 116.6° | 119.9° |
| C1 | C2 | C7 | 128.1° | 121.1° |
| C3 | C2 | C7 | 115.3° | 119.0° |
| C2 | C3 | C4 | 122.2° | 119.5° |
| C2 | C3 | N10 | 120.4° | 119.6° |
| C2 | C7 | C15 | 118.7° | 120.7° |
| C2 | C7 | C8 | 121.8° | 118.6° |
| C4 | C3 | N10 | 117.4° | 120.9° |
| C3 | C4 | C5 | 123.0° | 119.9° |
| C3 | C4 | O12 | 116.5° | 120.1° |
| C3 | N10 | C9 | 125.0° | 120.9° |
| C3 | N10 | HN10 | 117.5° | 119.5° |
| C5 | C4 | O12 | 120.5° | 120.0° |
| C4 | C5 | C6 | 114.4° | 120.7° |
| C4 | C5 | H5 | 122.8° | 119.6° |
| C4 | O12 | C13 | 114.8° | 117.1° |
| C6 | C5 | H5 | 122.8° | 119.7° |
| C5 | C6 | H6 | 118.0° | 119.8° |
| C15 | C7 | C8 | 119.5° | 120.8° |
| C7 | C15 | H15 | 109.5° | 109.5° |
| C7 | C15 | H15A | 109.5° | 109.5° |
| C7 | C15 | H15B | 109.5° | 109.5° |
| C7 | C8 | C9 | 116.3° | 120.3° |
| C7 | C8 | H8 | 121.8° | 119.9° |
| C9 | C8 | H8 | 121.9° | 119.9° |
| C8 | C9 | N10 | 121.1° | 121.6° |
| C8 | C9 | O17 | 124.5° | 119.1° |
| N10 | C9 | O17 | 114.4° | 119.2° |
| C9 | N10 | HN10 | 117.5° | 119.5° |
| O11 | C14 | H14 | 109.5° | 109.5° |
| O11 | C14 | H14A | 109.4° | 109.5° |
| O11 | C14 | H14B | 109.5° | 109.4° |
| O12 | C13 | H13 | 109.5° | 109.5° |
| O12 | C13 | H13A | 109.4° | 109.5° |
| O12 | C13 | H13B | 109.5° | 109.6° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H13 | C13 | H13B | 109.4° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.4° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | O11 | C2 | 179.7° | 179.7° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | C7 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 180.0° |
| C6 | C1 | O11 | C14 | 171.7° | 0.3° |
| O11 | C1 | C2 | C3 | 179.5° | 179.7° |
| O11 | C1 | C2 | C7 | 0.4° | 0.3° |
| O11 | C1 | C6 | C5 | 179.3° | 179.7° |
| O11 | C1 | C6 | H6 | 0.7° | 0.3° |
| C1 | O11 | C14 | H14 | 180.0° | 60.0° |
| C1 | O11 | C14 | H14A | 60.0° | 60.0° |
| C1 | O11 | C14 | H14B | 60.0° | 180.0° |
| C1 | C2 | C3 | C7 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | N10 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C1 | C2 | C7 | C15 | 0.8° | 0.0° |
| C1 | C2 | C7 | C8 | 179.4° | 180.0° |
| C2 | C1 | O11 | C14 | 8.6° | 180.0° |
| C2 | C3 | C4 | N10 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | O12 | 179.9° | 180.0° |
| C3 | C2 | C7 | C15 | 179.3° | 180.0° |
| C3 | C2 | C7 | C8 | 0.7° | 0.0° |
| C2 | C3 | N10 | C9 | 0.3° | 0.1° |
| C2 | C3 | N10 | HN10 | 179.7° | 180.0° |
| C7 | C2 | C3 | C4 | 180.0° | 180.0° |
| C7 | C2 | C3 | N10 | 0.4° | 0.0° |
| C2 | C7 | C15 | C8 | 178.6° | 180.0° |
| C2 | C7 | C8 | C9 | 0.4° | 0.0° |
| C2 | C7 | C8 | H8 | 179.6° | 180.0° |
| C2 | C7 | C15 | H15 | 180.0° | 60.1° |
| C2 | C7 | C15 | H15A | 60.0° | 179.9° |
| C2 | C7 | C15 | H15B | 60.0° | 59.9° |
| C3 | C4 | C5 | O12 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | C3 | N10 | C9 | 179.4° | 180.0° |
| C4 | C3 | N10 | HN10 | 0.6° | 0.0° |
| C3 | C4 | O12 | C13 | 3.2° | 180.0° |
| N10 | C3 | C4 | C5 | 179.9° | 180.0° |
| N10 | C3 | C4 | O12 | 0.2° | 0.0° |
| C3 | N10 | C9 | C8 | 0.6° | 0.1° |
| C3 | N10 | C9 | HN10 | 180.0° | 179.9° |
| C3 | N10 | C9 | O17 | 179.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | O12 | C13 | 177.0° | 0.0° |
| O12 | C4 | C5 | C6 | 179.7° | 180.0° |
| O12 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | O12 | C13 | H13 | 180.0° | 60.0° |
| C4 | O12 | C13 | H13A | 60.0° | 60.0° |
| C4 | O12 | C13 | H13B | 60.0° | 179.9° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| C15 | C7 | C8 | C9 | 179.0° | 180.0° |
| C15 | C7 | C8 | H8 | 1.0° | 0.0° |
| C7 | C15 | H15 | H15A | 120.0° | 120.0° |
| C7 | C15 | H15 | H15B | 120.0° | 120.1° |
| C7 | C15 | H15A | H15B | 120.0° | 120.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N10 | 0.2° | 0.1° |
| C7 | C8 | C9 | O17 | 179.9° | 180.0° |
| C8 | C7 | C15 | H15 | 1.3° | 119.9° |
| C8 | C7 | C15 | H15A | 121.4° | 0.1° |
| C8 | C7 | C15 | H15B | 118.6° | 120.1° |
| C8 | C9 | N10 | O17 | 179.9° | 179.9° |
| C8 | C9 | N10 | HN10 | 179.4° | 180.0° |
| H8 | C8 | C9 | N10 | 179.8° | 179.9° |
| H8 | C8 | C9 | O17 | 0.1° | 0.1° |
| O17 | C9 | N10 | HN10 | 0.5° | 0.1° |
| O11 | C14 | H14 | H14A | 120.0° | 120.0° |
| O11 | C14 | H14 | H14B | 120.0° | 119.9° |
| O11 | C14 | H14A | H14B | 120.0° | 120.0° |
| O12 | C13 | H13 | H13A | 120.0° | 120.0° |
| O12 | C13 | H13 | H13B | 120.0° | 120.1° |
| O12 | C13 | H13A | H13B | 120.0° | 120.1° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 119.9° |
