SQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| N4 | C7 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| N2 | C6 | sing | 1.46Å | 1.44Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N4 | C7 | 108.3° | 110.3° |
| N4 | N3 | N2 | 108.5° | 109.5° |
| N4 | C7 | C8 | 130.7° | 133.1° |
| N4 | C7 | C12 | 108.7° | 107.6° |
| N3 | N2 | C12 | 110.2° | 106.5° |
| N3 | N2 | C6 | 120.3° | 126.8° |
| C7 | C8 | C9 | 116.8° | 119.9° |
| C8 | C7 | C12 | 120.6° | 119.3° |
| C7 | C8 | H5 | 121.6° | 120.1° |
| C8 | C9 | C10 | 122.1° | 120.8° |
| C9 | C8 | H5 | 121.6° | 120.0° |
| C8 | C9 | H18 | 118.9° | 119.6° |
| C7 | C12 | N2 | 104.2° | 106.1° |
| C7 | C12 | C11 | 122.4° | 119.9° |
| C9 | C10 | C11 | 122.0° | 120.4° |
| C9 | C10 | H6 | 119.0° | 119.8° |
| C10 | C9 | H18 | 119.0° | 119.6° |
| C12 | N2 | C6 | 129.5° | 126.8° |
| N2 | C12 | C11 | 133.4° | 134.0° |
| N2 | C6 | C5 | 110.3° | 109.5° |
| N2 | C6 | H3 | 109.3° | 109.5° |
| N2 | C6 | H4 | 109.3° | 109.5° |
| C12 | C11 | C10 | 116.0° | 119.7° |
| C12 | C11 | H12 | 122.0° | 120.2° |
| C6 | C5 | O1 | 119.7° | 120.0° |
| C6 | C5 | N1 | 118.9° | 120.0° |
| C5 | C6 | H3 | 109.3° | 109.4° |
| C5 | C6 | H4 | 109.3° | 109.4° |
| C11 | C10 | H6 | 119.0° | 119.7° |
| C10 | C11 | H12 | 122.0° | 120.2° |
| O1 | C5 | N1 | 121.4° | 120.0° |
| C5 | N1 | C4 | 123.7° | 120.6° |
| C5 | N1 | C13 | 121.3° | 120.6° |
| C4 | N1 | C13 | 115.0° | 118.8° |
| N1 | C4 | C3 | 109.7° | 108.8° |
| N1 | C4 | H1 | 109.4° | 109.6° |
| N1 | C4 | H2 | 109.4° | 109.6° |
| N1 | C13 | C14 | 111.4° | 108.7° |
| N1 | C13 | H7 | 109.0° | 109.6° |
| N1 | C13 | H8 | 109.0° | 109.6° |
| C4 | C3 | C2 | 110.8° | 109.3° |
| C3 | C4 | H1 | 109.4° | 109.5° |
| C3 | C4 | H2 | 109.4° | 109.7° |
| C4 | C3 | H16 | 109.1° | 109.5° |
| C4 | C3 | H17 | 109.2° | 109.5° |
| C3 | C2 | C14 | 108.1° | 109.6° |
| C3 | C2 | C1 | 111.9° | 109.5° |
| C3 | C2 | H15 | 108.1° | 109.4° |
| C2 | C3 | H16 | 109.2° | 109.5° |
| C2 | C3 | H17 | 109.1° | 109.5° |
| C13 | C14 | C2 | 111.1° | 109.3° |
| C14 | C13 | H7 | 109.0° | 109.6° |
| C14 | C13 | H8 | 109.0° | 109.6° |
| C13 | C14 | H13 | 109.1° | 109.5° |
| C13 | C14 | H14 | 109.1° | 109.5° |
| C14 | C2 | C1 | 112.5° | 109.5° |
| C2 | C14 | H13 | 109.1° | 109.5° |
| C2 | C14 | H14 | 109.1° | 109.5° |
| C14 | C2 | H15 | 108.1° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C1 | C2 | H15 | 108.0° | 109.4° |
| H1 | C4 | H2 | 109.4° | 109.6° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.7° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.4° | 109.6° |
| H16 | C3 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N4 | C7 | C8 | 179.9° | 180.0° |
| N3 | N4 | C7 | C12 | 0.5° | 0.1° |
| N4 | N3 | N2 | C12 | 0.3° | 0.0° |
| N4 | N3 | N2 | C6 | 179.5° | 180.0° |
| C7 | N4 | N3 | N2 | 0.5° | 0.1° |
| N4 | C7 | C8 | C12 | 179.6° | 180.0° |
| N4 | C7 | C8 | C9 | 179.8° | 180.0° |
| N4 | C7 | C12 | N2 | 0.3° | 0.1° |
| N4 | C7 | C12 | C11 | 179.2° | 180.0° |
| N4 | C7 | C8 | H5 | 0.2° | 0.0° |
| N3 | N2 | C12 | C7 | 0.0° | 0.0° |
| N3 | N2 | C12 | C6 | 179.0° | 180.0° |
| N3 | N2 | C12 | C11 | 178.7° | 179.9° |
| N3 | N2 | C6 | C5 | 97.3° | 90.0° |
| N3 | N2 | C6 | H3 | 142.6° | 29.9° |
| N3 | N2 | C6 | H4 | 22.8° | 150.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C12 | N2 | 180.0° | 180.0° |
| C8 | C7 | C12 | C11 | 1.1° | 0.0° |
| C7 | C8 | C9 | H18 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.6° | 0.0° |
| C8 | C9 | C10 | H18 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H6 | 179.8° | 180.0° |
| C7 | C12 | N2 | C11 | 178.7° | 179.9° |
| C7 | C12 | N2 | C6 | 179.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.9° | 0.0° |
| C12 | C7 | C8 | H5 | 179.4° | 180.0° |
| C7 | C12 | C11 | H12 | 179.1° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | H12 | 179.8° | 179.9° |
| C12 | N2 | C6 | C5 | 81.6° | 90.0° |
| N2 | C12 | C11 | C10 | 179.4° | 180.0° |
| C12 | N2 | C6 | H3 | 38.5° | 150.0° |
| C12 | N2 | C6 | H4 | 158.2° | 29.9° |
| N2 | C12 | C11 | H12 | 0.6° | 0.2° |
| C6 | N2 | C12 | C11 | 0.3° | 0.0° |
| N2 | C6 | C5 | H3 | 120.1° | 120.0° |
| N2 | C6 | C5 | H4 | 120.1° | 120.0° |
| N2 | C6 | C5 | O1 | 2.3° | 0.0° |
| N2 | C6 | C5 | N1 | 175.0° | 180.0° |
| N2 | C6 | H3 | H4 | 119.6° | 120.1° |
| C12 | C11 | C10 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H6 | 179.8° | 180.0° |
| C6 | C5 | O1 | N1 | 177.3° | 180.0° |
| C6 | C5 | N1 | C4 | 2.0° | 180.0° |
| C6 | C5 | N1 | C13 | 177.3° | 0.3° |
| C5 | C6 | H3 | H4 | 119.6° | 120.0° |
| C11 | C10 | C9 | H18 | 179.8° | 180.0° |
| O1 | C5 | N1 | C4 | 175.3° | 0.0° |
| O1 | C5 | N1 | C13 | 5.4° | 179.7° |
| O1 | C5 | C6 | H3 | 122.4° | 120.0° |
| O1 | C5 | C6 | H4 | 117.8° | 120.0° |
| C5 | N1 | C4 | C13 | 179.3° | 179.8° |
| C5 | N1 | C4 | C3 | 125.1° | 126.7° |
| C5 | N1 | C13 | C14 | 127.0° | 126.6° |
| C5 | N1 | C4 | H1 | 114.8° | 113.6° |
| C5 | N1 | C4 | H2 | 5.1° | 6.7° |
| N1 | C5 | C6 | H3 | 54.9° | 60.0° |
| N1 | C5 | C6 | H4 | 64.8° | 60.0° |
| C5 | N1 | C13 | H7 | 6.7° | 6.9° |
| C5 | N1 | C13 | H8 | 112.7° | 113.6° |
| N1 | C4 | C3 | H1 | 120.1° | 119.7° |
| N1 | C4 | C3 | H2 | 120.1° | 119.9° |
| N1 | C4 | C3 | C2 | 57.9° | 54.6° |
| C4 | N1 | C13 | C14 | 52.3° | 53.6° |
| N1 | C4 | H1 | H2 | 119.9° | 120.3° |
| C4 | N1 | C13 | H7 | 172.6° | 173.3° |
| C4 | N1 | C13 | H8 | 68.0° | 66.2° |
| N1 | C4 | C3 | H16 | 178.1° | 174.6° |
| N1 | C4 | C3 | H17 | 62.3° | 65.4° |
| C13 | N1 | C4 | C3 | 54.2° | 53.6° |
| N1 | C13 | C14 | H7 | 120.3° | 119.8° |
| N1 | C13 | C14 | H8 | 120.3° | 119.7° |
| N1 | C13 | C14 | C2 | 53.3° | 54.6° |
| C13 | N1 | C4 | H1 | 65.9° | 66.2° |
| C13 | N1 | C4 | H2 | 174.2° | 173.5° |
| N1 | C13 | H7 | H8 | 119.1° | 120.4° |
| N1 | C13 | C14 | H13 | 66.9° | 65.3° |
| N1 | C13 | C14 | H14 | 173.6° | 174.5° |
| C4 | C3 | C2 | H16 | 120.2° | 120.0° |
| C4 | C3 | C2 | H17 | 120.2° | 120.0° |
| C4 | C3 | C2 | C14 | 60.1° | 61.4° |
| C4 | C3 | C2 | C1 | 175.5° | 178.6° |
| C3 | C4 | H1 | H2 | 119.9° | 120.4° |
| C4 | C3 | C2 | H15 | 56.7° | 58.7° |
| C4 | C3 | H16 | H17 | 119.4° | 120.1° |
| C3 | C2 | C14 | C13 | 57.4° | 61.4° |
| C3 | C2 | C14 | C1 | 124.0° | 120.0° |
| C3 | C2 | C14 | H15 | 116.8° | 120.0° |
| C3 | C2 | C1 | H15 | 118.8° | 119.9° |
| C2 | C3 | C4 | H1 | 62.2° | 65.2° |
| C2 | C3 | C4 | H2 | 177.9° | 174.5° |
| C3 | C2 | C1 | H9 | 180.0° | 179.9° |
| C3 | C2 | C1 | H10 | 60.0° | 59.9° |
| C3 | C2 | C1 | H11 | 60.0° | 60.1° |
| C3 | C2 | C14 | H13 | 62.8° | 58.6° |
| C3 | C2 | C14 | H14 | 177.7° | 178.7° |
| C2 | C3 | H16 | H17 | 119.4° | 120.0° |
| C13 | C14 | C2 | H13 | 120.3° | 120.0° |
| C13 | C14 | C2 | H14 | 120.3° | 119.9° |
| C13 | C14 | C2 | C1 | 178.6° | 178.6° |
| C14 | C13 | H7 | H8 | 119.1° | 120.3° |
| C13 | C14 | H13 | H14 | 119.3° | 120.1° |
| C13 | C14 | C2 | H15 | 59.4° | 58.6° |
| C14 | C2 | C1 | H15 | 119.2° | 120.0° |
| C2 | C14 | C13 | H7 | 173.6° | 174.4° |
| C2 | C14 | C13 | H8 | 66.9° | 65.1° |
| C14 | C2 | C1 | H9 | 58.1° | 60.0° |
| C14 | C2 | C1 | H10 | 178.1° | 180.0° |
| C14 | C2 | C1 | H11 | 61.9° | 60.0° |
| C2 | C14 | H13 | H14 | 119.2° | 120.1° |
| C14 | C2 | C3 | H16 | 179.7° | 178.6° |
| C14 | C2 | C3 | H17 | 60.1° | 58.6° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 119.9° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | C14 | H13 | 61.2° | 61.5° |
| C1 | C2 | C14 | H14 | 58.3° | 58.7° |
| C1 | C2 | C3 | H16 | 55.3° | 58.6° |
| C1 | C2 | C3 | H17 | 64.3° | 61.4° |
| H1 | C4 | C3 | H16 | 58.1° | 54.8° |
| H1 | C4 | C3 | H17 | 177.6° | 174.9° |
| H2 | C4 | C3 | H16 | 61.8° | 65.5° |
| H2 | C4 | C3 | H17 | 57.7° | 54.6° |
| H5 | C8 | C9 | H18 | 0.0° | 0.0° |
| H6 | C10 | C11 | H12 | 0.2° | 0.1° |
| H6 | C10 | C9 | H18 | 0.2° | 0.0° |
| H7 | C13 | C14 | H13 | 53.4° | 54.5° |
| H7 | C13 | C14 | H14 | 66.1° | 65.6° |
| H8 | C13 | C14 | H13 | 172.8° | 174.9° |
| H8 | C13 | C14 | H14 | 53.3° | 54.8° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H15 | 61.2° | 60.0° |
| H10 | C1 | C2 | H15 | 58.8° | 60.0° |
| H11 | C1 | C2 | H15 | 178.8° | 179.9° |
| H13 | C14 | C2 | H15 | 179.6° | 178.6° |
| H14 | C14 | C2 | H15 | 60.9° | 61.3° |
| H15 | C2 | C3 | H16 | 63.5° | 61.3° |
| H15 | C2 | C3 | H17 | 176.9° | 178.7° |
