0GW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.36Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.36Å | |
| C4 | N5 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | N5 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | C14 | sing | 1.48Å | 1.47Å | |
| O3 | C2 | sing | 1.43Å | 1.44Å | |
| N15 | C14 | doub | 1.30Å | 1.31Å | |
| N15 | N16 | sing | 1.40Å | 1.39Å | |
| C14 | N20 | sing | 1.38Å | 1.40Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| N16 | C18 | sing | 1.35Å | 1.37Å | |
| N20 | C18 | sing | 1.35Å | 1.34Å | |
| C18 | O19 | doub | 1.22Å | 1.23Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| N20 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.2° | 121.0° |
| C10 | C11 | C12 | 121.9° | 121.0° |
| C11 | C10 | H2 | 119.9° | 119.5° |
| C10 | C11 | H9 | 119.0° | 119.5° |
| C10 | C9 | C8 | 119.8° | 119.5° |
| C9 | C10 | H2 | 119.9° | 119.5° |
| C10 | C9 | H8 | 120.1° | 120.3° |
| C11 | C12 | C13 | 118.1° | 119.6° |
| C12 | C11 | H9 | 119.1° | 119.5° |
| C11 | C12 | H10 | 120.9° | 120.2° |
| C9 | C8 | C13 | 119.9° | 119.6° |
| C9 | C8 | C7 | 121.4° | 122.0° |
| C8 | C9 | H8 | 120.1° | 120.3° |
| C12 | C13 | C8 | 120.1° | 119.3° |
| C12 | C13 | C4 | 121.2° | 121.9° |
| C13 | C12 | H10 | 120.9° | 120.2° |
| C13 | C8 | C7 | 118.7° | 118.4° |
| C8 | C13 | C4 | 118.7° | 118.8° |
| C8 | C7 | C6 | 118.1° | 118.6° |
| C8 | C7 | H1 | 120.9° | 120.7° |
| C13 | C4 | O3 | 118.6° | 119.9° |
| C13 | C4 | N5 | 121.0° | 120.1° |
| C7 | C6 | N5 | 123.0° | 121.5° |
| C7 | C6 | C14 | 120.2° | 119.2° |
| C6 | C7 | H1 | 121.0° | 120.7° |
| O3 | C4 | N5 | 120.3° | 120.0° |
| C4 | O3 | C2 | 119.5° | 117.0° |
| C4 | N5 | C6 | 120.5° | 122.5° |
| N5 | C6 | C14 | 116.8° | 119.3° |
| C6 | C14 | N15 | 123.7° | 125.8° |
| C6 | C14 | N20 | 124.6° | 125.7° |
| O3 | C2 | C1 | 106.8° | 109.4° |
| O3 | C2 | H6 | 110.1° | 109.5° |
| O3 | C2 | H7 | 110.1° | 109.4° |
| C14 | N15 | N16 | 105.3° | 108.0° |
| N15 | C14 | N20 | 111.7° | 108.5° |
| N15 | N16 | C18 | 108.9° | 107.6° |
| N15 | N16 | H11 | 125.5° | 126.2° |
| C14 | N20 | C18 | 105.6° | 108.2° |
| C14 | N20 | H12 | 127.2° | 125.9° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 110.1° | 109.5° |
| C1 | C2 | H7 | 110.1° | 109.5° |
| N16 | C18 | N20 | 108.5° | 107.6° |
| N16 | C18 | O19 | 126.5° | 126.2° |
| C18 | N16 | H11 | 125.6° | 126.2° |
| N20 | C18 | O19 | 125.0° | 126.2° |
| C18 | N20 | H12 | 127.2° | 125.9° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H6 | C2 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H2 | 180.0° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C11 | C12 | C13 | 1.7° | 0.0° |
| C11 | C10 | C9 | H8 | 179.7° | 180.0° |
| C10 | C11 | C12 | H10 | 178.3° | 180.0° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 0.9° | 0.0° |
| C10 | C9 | C8 | C7 | 178.3° | 179.9° |
| C9 | C10 | C11 | H9 | 178.9° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 1.1° | 0.0° |
| C11 | C12 | C13 | C4 | 179.0° | 180.0° |
| C12 | C11 | C10 | H2 | 178.9° | 180.0° |
| C9 | C8 | C13 | C12 | 0.2° | 0.0° |
| C9 | C8 | C13 | C7 | 179.2° | 180.0° |
| C9 | C8 | C13 | C4 | 179.8° | 180.0° |
| C9 | C8 | C7 | C6 | 179.5° | 179.8° |
| C9 | C8 | C7 | H1 | 0.5° | 0.0° |
| C8 | C9 | C10 | H2 | 179.7° | 180.0° |
| C12 | C13 | C8 | C4 | 180.0° | 180.0° |
| C12 | C13 | C8 | C7 | 178.9° | 180.0° |
| C12 | C13 | C4 | O3 | 2.3° | 0.0° |
| C12 | C13 | C4 | N5 | 179.9° | 179.8° |
| C13 | C12 | C11 | H9 | 178.3° | 179.9° |
| C13 | C8 | C7 | C6 | 1.4° | 0.2° |
| C8 | C13 | C4 | O3 | 177.7° | 180.0° |
| C8 | C13 | C4 | N5 | 0.1° | 0.2° |
| C13 | C8 | C7 | H1 | 178.6° | 179.9° |
| C13 | C8 | C9 | H8 | 179.1° | 180.0° |
| C8 | C13 | C12 | H10 | 178.9° | 180.0° |
| C7 | C8 | C13 | C4 | 1.1° | 0.0° |
| C8 | C7 | C6 | H1 | 180.0° | 179.8° |
| C8 | C7 | C6 | N5 | 0.5° | 0.2° |
| C8 | C7 | C6 | C14 | 179.3° | 179.8° |
| C7 | C8 | C9 | H8 | 1.8° | 0.0° |
| C13 | C4 | O3 | N5 | 177.6° | 179.8° |
| C13 | C4 | N5 | C6 | 1.0° | 0.2° |
| C13 | C4 | O3 | C2 | 178.8° | 179.8° |
| C4 | C13 | C12 | H10 | 1.0° | 0.0° |
| C7 | C6 | N5 | C4 | 0.7° | 0.0° |
| C7 | C6 | N5 | C14 | 178.8° | 180.0° |
| C7 | C6 | C14 | N15 | 5.2° | 0.3° |
| C7 | C6 | C14 | N20 | 172.9° | 180.0° |
| O3 | C4 | N5 | C6 | 178.6° | 180.0° |
| C4 | O3 | C2 | C1 | 156.2° | 180.0° |
| C4 | O3 | C2 | H6 | 84.2° | 60.0° |
| C4 | O3 | C2 | H7 | 36.6° | 60.1° |
| C4 | N5 | C6 | C14 | 178.1° | 180.0° |
| N5 | C4 | O3 | C2 | 3.6° | 0.0° |
| N5 | C6 | C14 | N15 | 175.9° | 179.7° |
| N5 | C6 | C14 | N20 | 6.0° | 0.0° |
| N5 | C6 | C7 | H1 | 179.5° | 180.0° |
| C6 | C14 | N15 | N20 | 178.3° | 179.7° |
| C6 | C14 | N15 | N16 | 178.3° | 180.0° |
| C6 | C14 | N20 | C18 | 177.9° | 179.9° |
| C14 | C6 | C7 | H1 | 0.7° | 0.0° |
| C6 | C14 | N20 | H12 | 2.0° | 0.0° |
| O3 | C2 | C1 | H6 | 119.6° | 120.0° |
| O3 | C2 | C1 | H7 | 119.6° | 119.9° |
| O3 | C2 | C1 | H3 | 180.0° | 180.0° |
| O3 | C2 | C1 | H4 | 60.0° | 60.0° |
| O3 | C2 | C1 | H5 | 60.0° | 60.0° |
| O3 | C2 | H6 | H7 | 121.2° | 120.0° |
| C14 | N15 | N16 | C18 | 0.4° | 0.0° |
| N15 | C14 | N20 | C18 | 0.4° | 0.4° |
| C14 | N15 | N16 | H11 | 179.7° | 180.0° |
| N15 | C14 | N20 | H12 | 179.7° | 179.8° |
| N16 | N15 | C14 | N20 | 0.0° | 0.3° |
| N15 | N16 | C18 | H11 | 180.0° | 180.0° |
| N15 | N16 | C18 | N20 | 0.6° | 0.2° |
| N15 | N16 | C18 | O19 | 179.6° | 180.0° |
| C14 | N20 | C18 | N16 | 0.6° | 0.4° |
| C14 | N20 | C18 | H12 | 180.0° | 179.8° |
| C14 | N20 | C18 | O19 | 179.6° | 179.9° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.1° |
| C2 | C1 | H4 | H5 | 120.0° | 120.1° |
| C1 | C2 | H6 | H7 | 121.2° | 120.0° |
| N16 | C18 | N20 | O19 | 179.8° | 179.8° |
| N16 | C18 | N20 | H12 | 179.5° | 179.8° |
| N20 | C18 | N16 | H11 | 179.4° | 179.7° |
| O19 | C18 | N16 | H11 | 0.4° | 0.0° |
| O19 | C18 | N20 | H12 | 0.3° | 0.0° |
| H2 | C10 | C9 | H8 | 0.3° | 0.1° |
| H2 | C10 | C11 | H9 | 1.1° | 0.1° |
| H3 | C1 | H4 | H5 | 120.0° | 119.9° |
| H3 | C1 | C2 | H6 | 60.4° | 60.0° |
| H3 | C1 | C2 | H7 | 60.4° | 60.1° |
| H4 | C1 | C2 | H6 | 179.6° | 60.0° |
| H4 | C1 | C2 | H7 | 59.6° | 180.0° |
| H5 | C1 | C2 | H6 | 59.6° | 180.0° |
| H5 | C1 | C2 | H7 | 179.6° | 60.0° |
| H9 | C11 | C12 | H10 | 1.7° | 0.0° |
