VQE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | N4 | sing | 1.38Å | 1.35Å | |
| N4 | C12 | sing | 1.46Å | 1.48Å | |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C14 | C15 | sing | 1.54Å | 1.54Å | |
| C15 | N5 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C6 | N3 | doub | 1.31Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.55Å | 1.52Å | |
| N1 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| N5 | H23 | sing | 1.01Å | 1.00Å | |
| N5 | H22 | sing | 1.01Å | 1.00Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H5 | 108.2° | 109.5° |
| C1 | C2 | H4 | 108.2° | 109.5° |
| C2 | C3 | C4 | 113.2° | 109.4° |
| C2 | C3 | C6 | 112.1° | 109.4° |
| C3 | C2 | H5 | 108.2° | 109.5° |
| C3 | C2 | H4 | 108.2° | 109.5° |
| C2 | C3 | H6 | 107.0° | 109.5° |
| C3 | C4 | C5 | 114.0° | 109.4° |
| C4 | C3 | C6 | 109.8° | 109.5° |
| C3 | C4 | H7 | 108.3° | 109.5° |
| C3 | C4 | H8 | 108.3° | 109.5° |
| C4 | C3 | H6 | 107.1° | 109.5° |
| C5 | C4 | H7 | 108.3° | 109.5° |
| C5 | C4 | H8 | 108.3° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.4° |
| C4 | C5 | H10 | 109.5° | 109.4° |
| C4 | C5 | H11 | 109.5° | 109.4° |
| C3 | C6 | C7 | 122.1° | 119.8° |
| C3 | C6 | N3 | 114.8° | 119.9° |
| C6 | C3 | H6 | 107.4° | 109.5° |
| C6 | C7 | C8 | 119.9° | 119.4° |
| C7 | C6 | N3 | 123.2° | 120.4° |
| C6 | C7 | H12 | 120.1° | 120.3° |
| C7 | C8 | N1 | 115.8° | 118.9° |
| C7 | C8 | N4 | 124.4° | 120.6° |
| C8 | C7 | H12 | 120.1° | 120.3° |
| C8 | N1 | N2 | 125.7° | 132.6° |
| N1 | C8 | N4 | 119.8° | 120.5° |
| C8 | N1 | C11 | 122.2° | 119.7° |
| N1 | N2 | C9 | 104.2° | 108.9° |
| N2 | N1 | C11 | 112.2° | 107.7° |
| N2 | C9 | C10 | 111.6° | 108.9° |
| N2 | C9 | H13 | 124.2° | 125.6° |
| C9 | C10 | C11 | 105.7° | 107.6° |
| C9 | C10 | H14 | 127.1° | 126.1° |
| C10 | C9 | H13 | 124.2° | 125.5° |
| C10 | C11 | N3 | 128.5° | 132.5° |
| C10 | C11 | N1 | 106.3° | 106.9° |
| C11 | C10 | H14 | 127.1° | 126.3° |
| C11 | N3 | C6 | 113.8° | 121.0° |
| N3 | C11 | N1 | 125.2° | 120.6° |
| C8 | N4 | C12 | 121.8° | 120.0° |
| C8 | N4 | H15 | 106.3° | 120.0° |
| N4 | C12 | C13 | 114.2° | 110.8° |
| N4 | C12 | C16 | 113.3° | 110.8° |
| C12 | N4 | H15 | 106.3° | 120.0° |
| N4 | C12 | H16 | 109.2° | 110.6° |
| C12 | C13 | C14 | 103.5° | 104.2° |
| C13 | C12 | C16 | 102.6° | 102.7° |
| C12 | C13 | H17 | 110.9° | 110.5° |
| C12 | C13 | H18 | 110.9° | 110.6° |
| C13 | C12 | H16 | 108.5° | 110.8° |
| C13 | C14 | C15 | 106.1° | 106.6° |
| C14 | C13 | H17 | 110.9° | 110.5° |
| C14 | C13 | H18 | 110.9° | 110.5° |
| C13 | C14 | H20 | 110.3° | 110.0° |
| C13 | C14 | H19 | 110.3° | 110.0° |
| C14 | C15 | N5 | 113.2° | 110.1° |
| C14 | C15 | C16 | 105.0° | 106.6° |
| C14 | C15 | H21 | 108.6° | 110.1° |
| C15 | C14 | H20 | 110.3° | 110.0° |
| C15 | C14 | H19 | 110.3° | 110.1° |
| N5 | C15 | C16 | 111.6° | 110.1° |
| N5 | C15 | H21 | 109.6° | 110.0° |
| C15 | N5 | H23 | 109.5° | 111.0° |
| C15 | N5 | H22 | 109.4° | 111.0° |
| C15 | C16 | C12 | 100.9° | 104.2° |
| C16 | C15 | H21 | 108.7° | 110.0° |
| C15 | C16 | H25 | 111.6° | 110.5° |
| C15 | C16 | H24 | 111.6° | 110.5° |
| C16 | C12 | H16 | 108.7° | 110.9° |
| C12 | C16 | H25 | 111.6° | 110.5° |
| C12 | C16 | H24 | 111.6° | 110.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H11 | 109.5° | 109.6° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 110.4° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H20 | C14 | H19 | 109.5° | 110.0° |
| H23 | N5 | H22 | 109.5° | 111.0° |
| H25 | C16 | H24 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H5 | 120.7° | 120.0° |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 73.2° | 173.7° |
| C1 | C2 | C3 | C6 | 162.0° | 66.4° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 117.7° | 120.0° |
| C1 | C2 | C3 | H6 | 44.5° | 53.6° |
| C2 | C3 | C4 | C6 | 126.1° | 119.9° |
| C2 | C3 | C4 | H6 | 117.7° | 120.0° |
| C2 | C3 | C4 | C5 | 153.1° | 65.7° |
| C2 | C3 | C6 | H6 | 117.3° | 120.0° |
| C2 | C3 | C6 | C7 | 11.8° | 175.0° |
| C2 | C3 | C6 | N3 | 167.8° | 5.0° |
| C2 | C3 | C4 | H7 | 86.2° | 174.3° |
| C2 | C3 | C4 | H8 | 32.5° | 54.3° |
| C3 | C2 | C1 | H3 | 180.0° | 67.0° |
| C3 | C2 | C1 | H2 | 60.0° | 173.0° |
| C3 | C2 | C1 | H1 | 60.0° | 52.9° |
| C3 | C2 | H5 | H4 | 117.8° | 120.0° |
| C3 | C4 | C5 | H7 | 120.6° | 120.0° |
| C3 | C4 | C5 | H8 | 120.7° | 120.0° |
| C4 | C3 | C6 | H6 | 116.1° | 120.1° |
| C4 | C3 | C6 | C7 | 114.9° | 65.1° |
| C4 | C3 | C6 | N3 | 65.5° | 114.9° |
| C3 | C4 | H7 | H8 | 117.9° | 120.0° |
| C3 | C4 | C5 | H9 | 180.0° | 60.1° |
| C3 | C4 | C5 | H10 | 60.0° | 179.9° |
| C3 | C4 | C5 | H11 | 60.0° | 59.9° |
| C4 | C3 | C2 | H5 | 166.1° | 53.7° |
| C4 | C3 | C2 | H4 | 47.5° | 66.3° |
| C5 | C4 | C3 | C6 | 80.8° | 174.4° |
| C5 | C4 | H7 | H8 | 118.0° | 120.0° |
| C4 | C5 | H9 | H10 | 120.0° | 119.9° |
| C4 | C5 | H9 | H11 | 120.0° | 120.0° |
| C4 | C5 | H10 | H11 | 120.0° | 119.9° |
| C5 | C4 | C3 | H6 | 35.5° | 54.3° |
| C3 | C6 | C7 | N3 | 179.6° | 180.0° |
| C3 | C6 | C7 | C8 | 179.6° | 179.9° |
| C3 | C6 | N3 | C11 | 179.8° | 179.9° |
| C6 | C3 | C4 | H7 | 39.9° | 54.3° |
| C6 | C3 | C4 | H8 | 158.5° | 65.6° |
| C3 | C6 | C7 | H12 | 0.4° | 0.1° |
| C6 | C3 | C2 | H5 | 41.3° | 173.6° |
| C6 | C3 | C2 | H4 | 77.3° | 53.6° |
| C6 | C7 | C8 | H12 | 180.0° | 179.9° |
| C6 | C7 | C8 | N1 | 0.0° | 0.2° |
| C7 | C6 | N3 | C11 | 0.2° | 0.1° |
| C6 | C7 | C8 | N4 | 180.0° | 179.8° |
| C7 | C6 | C3 | H6 | 129.0° | 55.0° |
| C7 | C8 | N1 | N4 | 179.9° | 180.0° |
| C7 | C8 | N1 | N2 | 179.8° | 179.9° |
| C7 | C8 | N4 | C12 | 1.9° | 0.0° |
| C8 | C7 | C6 | N3 | 0.0° | 0.1° |
| C7 | C8 | N1 | C11 | 0.2° | 0.3° |
| C7 | C8 | N4 | H15 | 123.6° | 180.0° |
| C8 | N1 | N2 | C11 | 179.6° | 179.7° |
| C8 | N1 | N2 | C9 | 179.6° | 179.7° |
| C8 | N1 | C11 | C10 | 179.8° | 179.7° |
| C8 | N1 | C11 | N3 | 0.4° | 0.3° |
| N1 | C8 | N4 | C12 | 178.2° | 180.0° |
| N1 | C8 | C7 | H12 | 180.0° | 179.7° |
| N1 | C8 | N4 | H15 | 56.5° | 0.0° |
| N1 | N2 | C9 | C10 | 0.1° | 0.0° |
| N2 | N1 | C11 | C10 | 0.1° | 0.0° |
| N2 | N1 | C11 | N3 | 180.0° | 180.0° |
| N2 | N1 | C8 | N4 | 0.3° | 0.0° |
| N1 | N2 | C9 | H13 | 179.9° | 180.0° |
| N2 | C9 | C10 | H13 | 180.0° | 179.9° |
| N2 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | N2 | N1 | C11 | 0.0° | 0.0° |
| N2 | C9 | C10 | H14 | 179.8° | 179.9° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C9 | C10 | C11 | N3 | 180.0° | 180.0° |
| C9 | C10 | C11 | N1 | 0.2° | 0.0° |
| C10 | C11 | N3 | N1 | 179.8° | 180.0° |
| C10 | C11 | N3 | C6 | 179.8° | 179.9° |
| C11 | C10 | C9 | H13 | 179.8° | 180.0° |
| N3 | C11 | C10 | H14 | 0.0° | 0.1° |
| C8 | N4 | C12 | H15 | 121.7° | 180.0° |
| C8 | N4 | C12 | C13 | 153.4° | 86.5° |
| C8 | N4 | C12 | C16 | 89.6° | 160.2° |
| N4 | C8 | N1 | C11 | 179.9° | 179.7° |
| N4 | C8 | C7 | H12 | 0.0° | 0.3° |
| C8 | N4 | C12 | H16 | 31.7° | 36.8° |
| N4 | C12 | C13 | C16 | 123.0° | 118.3° |
| N4 | C12 | C13 | H16 | 122.1° | 123.2° |
| N4 | C12 | C13 | C14 | 162.6° | 156.3° |
| N4 | C12 | C16 | C15 | 170.5° | 156.3° |
| N4 | C12 | C16 | H16 | 121.6° | 123.3° |
| N4 | C12 | C13 | H17 | 78.4° | 85.1° |
| N4 | C12 | C13 | H18 | 43.5° | 37.5° |
| N4 | C12 | C16 | H25 | 70.9° | 85.0° |
| N4 | C12 | C16 | H24 | 51.9° | 37.6° |
| C12 | C13 | C14 | H17 | 119.0° | 118.6° |
| C12 | C13 | C14 | H18 | 119.0° | 118.8° |
| C12 | C13 | C14 | C15 | 16.5° | 23.6° |
| C13 | C12 | C16 | C15 | 46.9° | 38.0° |
| C13 | C12 | C16 | H16 | 114.8° | 118.4° |
| C12 | C13 | H17 | H18 | 122.8° | 122.6° |
| C13 | C12 | N4 | H15 | 31.7° | 93.5° |
| C12 | C13 | C14 | H20 | 103.0° | 95.7° |
| C12 | C13 | C14 | H19 | 135.9° | 142.9° |
| C13 | C12 | C16 | H25 | 165.5° | 156.6° |
| C13 | C12 | C16 | H24 | 71.7° | 80.8° |
| C13 | C14 | C15 | H20 | 119.4° | 119.3° |
| C13 | C14 | C15 | H19 | 119.5° | 119.3° |
| C13 | C14 | C15 | N5 | 109.6° | 119.3° |
| C13 | C14 | C15 | C16 | 12.3° | 0.0° |
| C14 | C13 | C12 | C16 | 39.6° | 37.9° |
| C14 | C13 | H17 | H18 | 122.8° | 122.6° |
| C13 | C14 | C15 | H21 | 128.4° | 119.3° |
| C14 | C13 | C12 | H16 | 75.3° | 80.6° |
| C13 | C14 | H20 | H19 | 121.6° | 121.4° |
| C14 | C15 | N5 | C16 | 118.2° | 117.2° |
| C14 | C15 | N5 | H21 | 121.4° | 121.4° |
| C14 | C15 | C16 | H21 | 116.1° | 119.3° |
| C14 | C15 | C16 | C12 | 36.4° | 23.6° |
| C15 | C14 | C13 | H17 | 135.5° | 142.2° |
| C15 | C14 | C13 | H18 | 102.6° | 95.2° |
| C15 | C14 | H20 | H19 | 121.6° | 121.4° |
| C14 | C15 | N5 | H23 | 180.0° | 62.8° |
| C14 | C15 | N5 | H22 | 60.0° | 173.2° |
| C14 | C15 | C16 | H25 | 155.0° | 142.3° |
| C14 | C15 | C16 | H24 | 82.2° | 95.1° |
| N5 | C15 | C16 | H21 | 121.0° | 121.4° |
| N5 | C15 | C16 | C12 | 86.6° | 95.7° |
| N5 | C15 | C14 | H20 | 9.8° | 0.0° |
| N5 | C15 | C14 | H19 | 130.9° | 121.4° |
| C15 | N5 | H23 | H22 | 120.0° | 124.0° |
| N5 | C15 | C16 | H25 | 32.0° | 23.0° |
| N5 | C15 | C16 | H24 | 154.8° | 145.6° |
| C15 | C16 | C12 | H25 | 118.6° | 118.7° |
| C15 | C16 | C12 | H24 | 118.6° | 118.7° |
| C15 | C16 | C12 | H16 | 67.9° | 80.4° |
| C16 | C15 | C14 | H20 | 131.8° | 119.3° |
| C16 | C15 | C14 | H19 | 107.2° | 119.3° |
| C16 | C15 | N5 | H23 | 61.9° | 180.0° |
| C16 | C15 | N5 | H22 | 58.2° | 56.1° |
| C15 | C16 | H25 | H24 | 124.0° | 122.6° |
| C6 | N3 | C11 | N1 | 0.4° | 0.1° |
| N3 | C6 | C7 | H12 | 180.0° | 179.9° |
| N3 | C6 | C3 | H6 | 50.6° | 125.0° |
| C16 | C12 | C13 | H17 | 158.6° | 156.6° |
| C16 | C12 | C13 | H18 | 79.4° | 80.8° |
| C12 | C16 | C15 | H21 | 152.5° | 142.9° |
| C16 | C12 | N4 | H15 | 148.7° | 19.8° |
| C12 | C16 | H25 | H24 | 124.0° | 122.6° |
| N1 | C11 | C10 | H14 | 179.8° | 179.9° |
| H7 | C4 | C5 | H9 | 59.4° | 179.9° |
| H7 | C4 | C5 | H10 | 179.4° | 59.9° |
| H7 | C4 | C5 | H11 | 60.6° | 60.0° |
| H7 | C4 | C3 | H6 | 156.1° | 65.7° |
| H8 | C4 | C5 | H9 | 59.3° | 59.9° |
| H8 | C4 | C5 | H10 | 60.7° | 60.1° |
| H8 | C4 | C5 | H11 | 179.3° | 180.0° |
| H8 | C4 | C3 | H6 | 85.2° | 174.3° |
| H9 | C5 | H10 | H11 | 120.0° | 120.1° |
| H14 | C10 | C9 | H13 | 0.2° | 0.1° |
| H17 | C13 | C12 | H16 | 43.7° | 38.1° |
| H17 | C13 | C14 | H20 | 16.0° | 23.0° |
| H17 | C13 | C14 | H19 | 105.1° | 98.4° |
| H18 | C13 | C12 | H16 | 165.7° | 160.7° |
| H18 | C13 | C14 | H20 | 138.0° | 145.5° |
| H18 | C13 | C14 | H19 | 16.9° | 24.1° |
| H21 | C15 | C14 | H20 | 112.1° | 121.4° |
| H21 | C15 | C14 | H19 | 8.9° | 0.0° |
| H21 | C15 | N5 | H23 | 58.5° | 58.6° |
| H21 | C15 | N5 | H22 | 178.6° | 65.3° |
| H21 | C15 | C16 | H25 | 88.9° | 98.4° |
| H21 | C15 | C16 | H24 | 33.9° | 24.2° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H3 | C1 | C2 | H5 | 59.3° | 173.0° |
| H3 | C1 | C2 | H4 | 59.3° | 53.0° |
| H2 | C1 | C2 | H5 | 60.7° | 53.0° |
| H2 | C1 | C2 | H4 | 179.3° | 67.0° |
| H1 | C1 | C2 | H5 | 179.3° | 67.1° |
| H1 | C1 | C2 | H4 | 60.7° | 172.9° |
| H5 | C2 | C3 | H6 | 76.2° | 66.4° |
| H4 | C2 | C3 | H6 | 165.2° | 173.6° |
| H15 | N4 | C12 | H16 | 90.0° | 143.2° |
| H16 | C12 | C16 | H25 | 50.7° | 38.2° |
| H16 | C12 | C16 | H24 | 173.5° | 160.8° |
