ZKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.32Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| N3 | C11 | sing | 1.35Å | 1.36Å | |
| C11 | O2 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| C15 | O3 | sing | 1.34Å | 1.36Å | Aromatic |
| N2 | C9 | sing | 1.47Å | 1.48Å | |
| C12 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H23 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.0° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C1 | C2 | H5 | 108.3° | 109.5° |
| C2 | C3 | C4 | 113.6° | 109.5° |
| C3 | C2 | H4 | 108.3° | 109.5° |
| C3 | C2 | H5 | 108.3° | 109.4° |
| C2 | C3 | H6 | 108.5° | 109.4° |
| C2 | C3 | H7 | 108.4° | 109.5° |
| C3 | C4 | N1 | 114.0° | 109.4° |
| C3 | C4 | H8 | 108.3° | 109.5° |
| C3 | C4 | H9 | 108.3° | 109.4° |
| C4 | C3 | H6 | 108.4° | 109.5° |
| C4 | C3 | H7 | 108.4° | 109.5° |
| C4 | N1 | C5 | 124.0° | 120.0° |
| C4 | N1 | H10 | 118.0° | 120.0° |
| N1 | C4 | H8 | 108.3° | 109.5° |
| N1 | C4 | H9 | 108.3° | 109.5° |
| N1 | C5 | O1 | 123.4° | 120.0° |
| N1 | C5 | N2 | 115.5° | 120.0° |
| C5 | N1 | H10 | 118.0° | 120.0° |
| O1 | C5 | N2 | 121.0° | 120.0° |
| C5 | N2 | C6 | 123.2° | 120.6° |
| C5 | N2 | C9 | 120.8° | 120.4° |
| N2 | C6 | C7 | 110.7° | 108.8° |
| C6 | N2 | C9 | 115.9° | 119.0° |
| N2 | C6 | H12 | 109.2° | 109.2° |
| N2 | C6 | H11 | 109.2° | 110.0° |
| C6 | C7 | N3 | 111.1° | 108.6° |
| C7 | C6 | H12 | 109.1° | 109.6° |
| C7 | C6 | H11 | 109.1° | 109.6° |
| C6 | C7 | H14 | 109.0° | 109.6° |
| C6 | C7 | H13 | 109.0° | 109.6° |
| C7 | N3 | C8 | 113.0° | 118.8° |
| C7 | N3 | C11 | 122.6° | 120.6° |
| N3 | C7 | H14 | 109.1° | 109.6° |
| N3 | C7 | H13 | 109.0° | 109.6° |
| N3 | C8 | C9 | 113.1° | 108.7° |
| C8 | N3 | C11 | 124.2° | 120.6° |
| N3 | C8 | H16 | 108.6° | 109.6° |
| N3 | C8 | H15 | 108.5° | 109.6° |
| C8 | C9 | C10 | 112.9° | 109.6° |
| C8 | C9 | N2 | 110.9° | 108.6° |
| C9 | C8 | H16 | 108.6° | 109.6° |
| C9 | C8 | H15 | 108.6° | 109.6° |
| C8 | C9 | H17 | 106.5° | 109.6° |
| C10 | C9 | N2 | 112.6° | 109.6° |
| C9 | C10 | H18 | 109.5° | 109.5° |
| C9 | C10 | H19 | 109.5° | 109.5° |
| C9 | C10 | H20 | 109.5° | 109.5° |
| C10 | C9 | H17 | 106.4° | 109.6° |
| N3 | C11 | O2 | 120.0° | 120.0° |
| N3 | C11 | C12 | 123.8° | 120.0° |
| O2 | C11 | C12 | 116.2° | 120.0° |
| C11 | C12 | C13 | 132.2° | 126.0° |
| C11 | C12 | O3 | 117.8° | 126.0° |
| C12 | C13 | C14 | 106.8° | 106.7° |
| C13 | C12 | O3 | 109.9° | 108.0° |
| C12 | C13 | H21 | 126.6° | 126.6° |
| C13 | C14 | C15 | 106.5° | 107.1° |
| C14 | C13 | H21 | 126.6° | 126.6° |
| C13 | C14 | H22 | 126.8° | 126.4° |
| C14 | C15 | O3 | 109.6° | 108.8° |
| C14 | C15 | H23 | 125.2° | 125.6° |
| C15 | C14 | H22 | 126.8° | 126.5° |
| C15 | O3 | C12 | 107.2° | 109.4° |
| O3 | C15 | H23 | 125.2° | 125.6° |
| N2 | C9 | H17 | 106.9° | 109.7° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H12 | C6 | H11 | 109.5° | 109.6° |
| H14 | C7 | H13 | 109.5° | 109.7° |
| H16 | C8 | H15 | 109.5° | 109.7° |
| H18 | C10 | H19 | 109.5° | 109.4° |
| H18 | C10 | H20 | 109.5° | 109.5° |
| H19 | C10 | H20 | 109.4° | 109.4° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 140.1° | 180.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.9° | 120.0° |
| C1 | C2 | C3 | H6 | 19.5° | 60.0° |
| C1 | C2 | C3 | H7 | 99.3° | 60.0° |
| C2 | C3 | C4 | H6 | 120.6° | 120.0° |
| C2 | C3 | C4 | H7 | 120.6° | 120.0° |
| C2 | C3 | C4 | N1 | 56.5° | 180.0° |
| C2 | C3 | C4 | H8 | 64.1° | 60.0° |
| C2 | C3 | C4 | H9 | 177.2° | 60.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 118.0° | 119.9° |
| C2 | C3 | H6 | H7 | 118.1° | 120.0° |
| C3 | C4 | N1 | H8 | 120.7° | 120.0° |
| C3 | C4 | N1 | H9 | 120.6° | 119.9° |
| C3 | C4 | N1 | C5 | 103.3° | 180.0° |
| C3 | C4 | N1 | H10 | 76.7° | 0.3° |
| C3 | C4 | H8 | H9 | 117.9° | 120.0° |
| C4 | C3 | C2 | H4 | 99.3° | 60.0° |
| C4 | C3 | C2 | H5 | 19.4° | 60.0° |
| C4 | C3 | H6 | H7 | 118.1° | 120.0° |
| C4 | N1 | C5 | H10 | 180.0° | 179.8° |
| C4 | N1 | C5 | O1 | 41.2° | 5.2° |
| C4 | N1 | C5 | N2 | 135.3° | 174.7° |
| N1 | C4 | H8 | H9 | 117.9° | 120.0° |
| N1 | C4 | C3 | H6 | 177.1° | 60.0° |
| N1 | C4 | C3 | H7 | 64.1° | 60.0° |
| N1 | C5 | O1 | N2 | 176.3° | 180.0° |
| N1 | C5 | N2 | C6 | 146.4° | 6.0° |
| N1 | C5 | N2 | C9 | 35.5° | 173.5° |
| C5 | N1 | C4 | H8 | 17.3° | 60.0° |
| C5 | N1 | C4 | H9 | 136.0° | 60.0° |
| O1 | C5 | N2 | C6 | 37.0° | 174.1° |
| O1 | C5 | N2 | C9 | 141.1° | 6.5° |
| O1 | C5 | N1 | H10 | 138.8° | 175.0° |
| C5 | N2 | C6 | C9 | 178.2° | 179.4° |
| C5 | N2 | C6 | C7 | 126.3° | 124.8° |
| C5 | N2 | C9 | C8 | 129.7° | 124.6° |
| C5 | N2 | C9 | C10 | 102.6° | 4.9° |
| N2 | C5 | N1 | H10 | 44.7° | 5.0° |
| C5 | N2 | C6 | H12 | 113.5° | 115.6° |
| C5 | N2 | C6 | H11 | 6.2° | 4.7° |
| C5 | N2 | C9 | H17 | 14.0° | 115.5° |
| N2 | C6 | C7 | H12 | 120.2° | 119.4° |
| N2 | C6 | C7 | H11 | 120.2° | 120.3° |
| N2 | C6 | C7 | N3 | 53.7° | 49.0° |
| C6 | N2 | C9 | C8 | 48.5° | 54.8° |
| C6 | N2 | C9 | C10 | 79.2° | 174.6° |
| N2 | C6 | H12 | H11 | 119.5° | 120.6° |
| N2 | C6 | C7 | H14 | 173.9° | 168.8° |
| N2 | C6 | C7 | H13 | 66.6° | 70.7° |
| C6 | N2 | C9 | H17 | 164.3° | 65.0° |
| C6 | C7 | N3 | H14 | 120.3° | 119.7° |
| C6 | C7 | N3 | H13 | 120.2° | 119.8° |
| C6 | C7 | N3 | C8 | 55.4° | 55.2° |
| C6 | C7 | N3 | C11 | 129.2° | 125.0° |
| C7 | C6 | N2 | C9 | 51.9° | 54.6° |
| C7 | C6 | H12 | H11 | 119.4° | 120.3° |
| C6 | C7 | H14 | H13 | 119.2° | 120.4° |
| C7 | N3 | C8 | C11 | 175.3° | 179.8° |
| C7 | N3 | C8 | C9 | 52.9° | 55.5° |
| C7 | N3 | C11 | O2 | 9.1° | 173.2° |
| C7 | N3 | C11 | C12 | 171.0° | 6.7° |
| N3 | C7 | C6 | H12 | 66.5° | 70.3° |
| N3 | C7 | C6 | H11 | 173.9° | 169.3° |
| N3 | C7 | H14 | H13 | 119.2° | 120.4° |
| C7 | N3 | C8 | H16 | 173.4° | 64.3° |
| C7 | N3 | C8 | H15 | 67.6° | 175.2° |
| N3 | C8 | C9 | H16 | 120.6° | 119.7° |
| N3 | C8 | C9 | H15 | 120.5° | 119.7° |
| N3 | C8 | C9 | C10 | 80.0° | 169.2° |
| C8 | N3 | C11 | O2 | 165.7° | 6.5° |
| C8 | N3 | C11 | C12 | 14.1° | 173.6° |
| N3 | C8 | C9 | N2 | 47.5° | 49.4° |
| C8 | N3 | C7 | H14 | 175.7° | 174.9° |
| C8 | N3 | C7 | H13 | 64.8° | 64.6° |
| N3 | C8 | H16 | H15 | 118.3° | 120.4° |
| N3 | C8 | C9 | H17 | 163.5° | 70.5° |
| C8 | C9 | C10 | N2 | 126.6° | 119.2° |
| C8 | C9 | C10 | H17 | 116.5° | 120.3° |
| C9 | C8 | N3 | C11 | 131.9° | 124.8° |
| C8 | C9 | N2 | H17 | 115.7° | 119.8° |
| C9 | C8 | H16 | H15 | 118.4° | 120.4° |
| C8 | C9 | C10 | H18 | 180.0° | 54.5° |
| C8 | C9 | C10 | H19 | 60.0° | 174.5° |
| C8 | C9 | C10 | H20 | 60.0° | 65.6° |
| C10 | C9 | N2 | H17 | 116.6° | 120.4° |
| C10 | C9 | C8 | H16 | 40.6° | 49.4° |
| C10 | C9 | C8 | H15 | 159.5° | 71.1° |
| C9 | C10 | H18 | H19 | 120.0° | 120.0° |
| C9 | C10 | H18 | H20 | 120.0° | 120.1° |
| C9 | C10 | H19 | H20 | 120.0° | 120.0° |
| N3 | C11 | O2 | C12 | 179.9° | 179.9° |
| N3 | C11 | C12 | C13 | 143.9° | 172.5° |
| N3 | C11 | C12 | O3 | 38.0° | 7.6° |
| C11 | N3 | C7 | H14 | 9.0° | 5.3° |
| C11 | N3 | C7 | H13 | 110.6° | 115.2° |
| C11 | N3 | C8 | H16 | 11.3° | 115.5° |
| C11 | N3 | C8 | H15 | 107.6° | 5.0° |
| O2 | C11 | C12 | C13 | 35.9° | 7.3° |
| O2 | C11 | C12 | O3 | 142.1° | 172.5° |
| C11 | C12 | C13 | O3 | 178.2° | 179.9° |
| C11 | C12 | C13 | C14 | 178.8° | 180.0° |
| C11 | C12 | O3 | C15 | 179.2° | 179.8° |
| C11 | C12 | C13 | H21 | 1.2° | 0.1° |
| C12 | C13 | C14 | H21 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.3° | 0.2° |
| C13 | C12 | O3 | C15 | 0.7° | 0.3° |
| C12 | C13 | C14 | H22 | 179.7° | 179.8° |
| C13 | C14 | C15 | H22 | 180.0° | 179.9° |
| C13 | C14 | C15 | O3 | 0.1° | 0.3° |
| C14 | C13 | C12 | O3 | 0.6° | 0.1° |
| C13 | C14 | C15 | H23 | 179.9° | 180.0° |
| C14 | C15 | O3 | H23 | 180.0° | 179.6° |
| C14 | C15 | O3 | C12 | 0.5° | 0.4° |
| C15 | C14 | C13 | H21 | 179.7° | 180.0° |
| O3 | C15 | C14 | H22 | 179.9° | 179.6° |
| C9 | N2 | C6 | H12 | 68.3° | 64.9° |
| C9 | N2 | C6 | H11 | 172.0° | 174.7° |
| N2 | C9 | C8 | H16 | 168.1° | 70.3° |
| N2 | C9 | C8 | H15 | 73.0° | 169.2° |
| N2 | C9 | C10 | H18 | 53.4° | 173.7° |
| N2 | C9 | C10 | H19 | 66.7° | 66.4° |
| N2 | C9 | C10 | H20 | 173.4° | 53.6° |
| O3 | C12 | C13 | H21 | 179.4° | 179.7° |
| C12 | O3 | C15 | H23 | 179.5° | 180.0° |
| H10 | N1 | C4 | H8 | 162.6° | 119.7° |
| H10 | N1 | C4 | H9 | 43.9° | 120.2° |
| H8 | C4 | C3 | H6 | 56.5° | 180.0° |
| H8 | C4 | C3 | H7 | 175.3° | 60.0° |
| H9 | C4 | C3 | H6 | 62.2° | 60.0° |
| H9 | C4 | C3 | H7 | 56.6° | 179.9° |
| H12 | C6 | C7 | H14 | 53.7° | 49.4° |
| H12 | C6 | C7 | H13 | 173.2° | 169.9° |
| H11 | C6 | C7 | H14 | 65.9° | 70.9° |
| H11 | C6 | C7 | H13 | 53.6° | 49.6° |
| H16 | C8 | C9 | H17 | 75.9° | 169.8° |
| H15 | C8 | C9 | H17 | 43.0° | 49.3° |
| H18 | C10 | H19 | H20 | 120.0° | 120.0° |
| H18 | C10 | C9 | H17 | 63.5° | 65.8° |
| H19 | C10 | C9 | H17 | 176.5° | 54.1° |
| H20 | C10 | C9 | H17 | 56.5° | 174.1° |
| H21 | C13 | C14 | H22 | 0.3° | 0.1° |
| H23 | C15 | C14 | H22 | 0.1° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 119.9° |
| H2 | C1 | C2 | H4 | 59.3° | 60.0° |
| H2 | C1 | C2 | H5 | 59.3° | 59.9° |
| H1 | C1 | C2 | H4 | 60.7° | 60.1° |
| H1 | C1 | C2 | H5 | 179.3° | 180.0° |
| H3 | C1 | C2 | H4 | 179.3° | 180.0° |
| H3 | C1 | C2 | H5 | 60.7° | 60.0° |
| H4 | C2 | C3 | H6 | 140.1° | 60.1° |
| H4 | C2 | C3 | H7 | 21.3° | 180.0° |
| H5 | C2 | C3 | H6 | 101.2° | 180.0° |
| H5 | C2 | C3 | H7 | 140.0° | 60.1° |
