ZPL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.32Å | 1.39Å | Aromatic |
| N1 | C3 | doub | 1.29Å | 1.31Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C6 | sing | 1.35Å | 1.32Å | |
| C6 | O1 | doub | 1.22Å | 1.24Å | |
| C6 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| N4 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | O2 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.35Å | Aromatic |
| C15 | S1 | sing | 1.71Å | 1.70Å | Aromatic |
| C3 | S2 | sing | 1.71Å | 1.73Å | Aromatic |
| S2 | C16 | sing | 1.76Å | 1.73Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C2 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| N3 | C10 | sing | 1.47Å | 1.47Å | |
| C12 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 118.4° | 122.7° |
| C1 | C2 | C16 | 126.1° | 122.7° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N1 | C3 | 111.0° | 117.1° |
| N1 | C2 | C16 | 115.5° | 114.5° |
| N1 | C3 | C4 | 122.8° | 124.8° |
| N1 | C3 | S2 | 114.1° | 110.2° |
| C3 | C4 | C5 | 113.2° | 109.5° |
| C4 | C3 | S2 | 123.1° | 125.0° |
| C3 | C4 | H5 | 108.5° | 109.5° |
| C3 | C4 | H4 | 108.6° | 109.4° |
| C4 | C5 | N2 | 111.3° | 109.5° |
| C5 | C4 | H5 | 108.6° | 109.5° |
| C5 | C4 | H4 | 108.5° | 109.5° |
| C4 | C5 | H6 | 109.0° | 109.5° |
| C4 | C5 | H7 | 109.0° | 109.5° |
| C5 | N2 | C6 | 123.7° | 120.0° |
| N2 | C5 | H6 | 109.0° | 109.4° |
| N2 | C5 | H7 | 109.0° | 109.4° |
| C5 | N2 | H8 | 118.2° | 120.0° |
| N2 | C6 | O1 | 120.4° | 120.0° |
| N2 | C6 | N3 | 118.5° | 120.0° |
| C6 | N2 | H8 | 118.2° | 120.0° |
| O1 | C6 | N3 | 121.0° | 120.0° |
| C6 | N3 | C7 | 120.2° | 120.6° |
| C6 | N3 | C10 | 125.0° | 120.6° |
| N3 | C7 | C8 | 112.3° | 108.6° |
| C7 | N3 | C10 | 114.5° | 118.8° |
| N3 | C7 | H10 | 108.8° | 109.6° |
| N3 | C7 | H9 | 108.8° | 109.6° |
| C7 | C8 | N4 | 108.7° | 108.6° |
| C8 | C7 | H10 | 108.7° | 109.6° |
| C8 | C7 | H9 | 108.7° | 109.6° |
| C7 | C8 | H12 | 109.7° | 109.6° |
| C7 | C8 | H11 | 109.7° | 109.6° |
| C8 | N4 | C9 | 110.9° | 118.8° |
| C8 | N4 | C11 | 129.2° | 120.6° |
| N4 | C8 | H12 | 109.7° | 109.6° |
| N4 | C8 | H11 | 109.6° | 109.6° |
| N4 | C9 | C10 | 108.5° | 108.6° |
| C9 | N4 | C11 | 119.7° | 120.6° |
| N4 | C9 | H13 | 109.7° | 109.6° |
| N4 | C9 | H14 | 109.7° | 109.8° |
| C9 | C10 | N3 | 111.5° | 108.7° |
| C9 | C10 | H16 | 108.9° | 109.6° |
| C9 | C10 | H15 | 109.0° | 109.7° |
| C10 | C9 | H13 | 109.7° | 109.6° |
| C10 | C9 | H14 | 109.7° | 109.6° |
| N4 | C11 | O2 | 120.0° | 120.0° |
| N4 | C11 | C12 | 121.3° | 120.0° |
| O2 | C11 | C12 | 118.6° | 120.0° |
| C11 | C12 | C13 | 132.5° | 125.5° |
| C11 | C12 | S1 | 117.0° | 125.4° |
| C12 | C13 | C14 | 111.6° | 113.3° |
| C13 | C12 | S1 | 110.5° | 109.1° |
| C12 | C13 | H17 | 124.2° | 123.4° |
| C13 | C14 | C15 | 113.3° | 115.1° |
| C14 | C13 | H17 | 124.2° | 123.3° |
| C13 | C14 | H18 | 123.3° | 122.4° |
| C14 | C15 | S1 | 112.0° | 111.0° |
| C14 | C15 | H19 | 124.0° | 124.6° |
| C15 | C14 | H18 | 123.4° | 122.4° |
| C15 | S1 | C12 | 92.4° | 91.5° |
| S1 | C15 | H19 | 124.0° | 124.4° |
| C3 | S2 | C16 | 89.7° | 90.3° |
| S2 | C16 | C17 | 120.9° | 126.1° |
| S2 | C16 | C2 | 109.3° | 107.9° |
| C17 | C16 | C2 | 129.8° | 126.0° |
| C16 | C17 | H21 | 109.5° | 109.5° |
| C16 | C17 | H22 | 109.5° | 109.5° |
| C16 | C17 | H20 | 109.5° | 109.5° |
| N3 | C10 | H16 | 109.0° | 109.6° |
| N3 | C10 | H15 | 109.0° | 109.6° |
| H5 | C4 | H4 | 109.4° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H10 | C7 | H9 | 109.5° | 109.8° |
| H12 | C8 | H11 | 109.5° | 109.8° |
| H16 | C10 | H15 | 109.5° | 109.6° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| H21 | C17 | H20 | 109.5° | 109.4° |
| H22 | C17 | H20 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C16 | 179.3° | 179.9° |
| C1 | C2 | N1 | C3 | 177.0° | 180.0° |
| C1 | C2 | C16 | S2 | 174.1° | 180.0° |
| C1 | C2 | C16 | C17 | 6.5° | 0.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | N1 | C3 | C4 | 178.1° | 180.0° |
| C2 | N1 | C3 | S2 | 1.2° | 0.1° |
| N1 | C2 | C16 | S2 | 6.7° | 0.0° |
| N1 | C2 | C16 | C17 | 172.7° | 179.9° |
| N1 | C2 | C1 | H2 | 0.0° | 90.0° |
| N1 | C2 | C1 | H1 | 120.0° | 150.0° |
| N1 | C2 | C1 | H3 | 120.0° | 29.9° |
| N1 | C3 | C4 | S2 | 179.2° | 179.9° |
| N1 | C3 | C4 | C5 | 49.4° | 90.0° |
| N1 | C3 | S2 | C16 | 4.2° | 0.0° |
| C3 | N1 | C2 | C16 | 3.7° | 0.1° |
| N1 | C3 | C4 | H5 | 71.2° | 30.1° |
| N1 | C3 | C4 | H4 | 169.9° | 150.1° |
| C3 | C4 | C5 | H5 | 120.6° | 120.0° |
| C3 | C4 | C5 | H4 | 120.6° | 120.0° |
| C3 | C4 | C5 | N2 | 166.9° | 180.0° |
| C4 | C3 | S2 | C16 | 175.1° | 179.9° |
| C3 | C4 | H5 | H4 | 118.3° | 119.9° |
| C3 | C4 | C5 | H6 | 46.7° | 60.1° |
| C3 | C4 | C5 | H7 | 72.8° | 60.0° |
| C4 | C5 | N2 | H6 | 120.2° | 120.1° |
| C4 | C5 | N2 | H7 | 120.3° | 120.0° |
| C4 | C5 | N2 | C6 | 124.7° | 180.0° |
| C5 | C4 | C3 | S2 | 131.5° | 89.9° |
| C5 | C4 | H5 | H4 | 118.3° | 120.0° |
| C4 | C5 | H6 | H7 | 119.2° | 120.1° |
| C4 | C5 | N2 | H8 | 55.3° | 0.0° |
| C5 | N2 | C6 | H8 | 180.0° | 180.0° |
| C5 | N2 | C6 | O1 | 23.5° | 0.7° |
| C5 | N2 | C6 | N3 | 152.5° | 179.2° |
| N2 | C5 | C4 | H5 | 72.5° | 60.0° |
| N2 | C5 | C4 | H4 | 46.4° | 60.0° |
| N2 | C5 | H6 | H7 | 119.2° | 119.9° |
| N2 | C6 | O1 | N3 | 175.9° | 180.0° |
| N2 | C6 | N3 | C7 | 177.7° | 0.4° |
| N2 | C6 | N3 | C10 | 4.0° | 179.9° |
| C6 | N2 | C5 | H6 | 4.5° | 59.9° |
| C6 | N2 | C5 | H7 | 115.0° | 60.0° |
| O1 | C6 | N3 | C7 | 1.7° | 179.6° |
| O1 | C6 | N3 | C10 | 172.0° | 0.1° |
| O1 | C6 | N2 | H8 | 156.4° | 179.3° |
| C6 | N3 | C7 | C10 | 174.3° | 179.7° |
| C6 | N3 | C7 | C8 | 138.1° | 124.5° |
| C6 | N3 | C10 | C9 | 137.4° | 124.5° |
| C6 | N3 | C7 | H10 | 17.7° | 115.8° |
| C6 | N3 | C7 | H9 | 101.5° | 4.7° |
| C6 | N3 | C10 | H16 | 17.1° | 4.7° |
| C6 | N3 | C10 | H15 | 102.3° | 115.6° |
| N3 | C6 | N2 | H8 | 27.5° | 0.7° |
| N3 | C7 | C8 | H10 | 120.4° | 119.7° |
| N3 | C7 | C8 | H9 | 120.4° | 119.8° |
| N3 | C7 | C8 | N4 | 53.0° | 49.4° |
| C7 | N3 | C10 | C9 | 48.6° | 55.2° |
| N3 | C7 | H10 | H9 | 118.7° | 120.4° |
| N3 | C7 | C8 | H12 | 66.9° | 169.1° |
| N3 | C7 | C8 | H11 | 172.9° | 70.3° |
| C7 | N3 | C10 | H16 | 168.9° | 174.9° |
| C7 | N3 | C10 | H15 | 71.7° | 64.7° |
| C7 | C8 | N4 | H12 | 119.9° | 119.7° |
| C7 | C8 | N4 | H11 | 119.9° | 119.8° |
| C7 | C8 | N4 | C9 | 62.5° | 55.3° |
| C7 | C8 | N4 | C11 | 112.1° | 124.8° |
| C8 | C7 | N3 | C10 | 47.6° | 55.2° |
| C8 | C7 | H10 | H9 | 118.7° | 120.5° |
| C7 | C8 | H12 | H11 | 120.3° | 120.5° |
| C8 | N4 | C9 | C11 | 175.2° | 179.9° |
| C8 | N4 | C9 | C10 | 63.9° | 55.2° |
| C8 | N4 | C11 | O2 | 165.2° | 10.9° |
| C8 | N4 | C11 | C12 | 18.6° | 169.2° |
| N4 | C8 | C7 | H10 | 173.4° | 70.3° |
| N4 | C8 | C7 | H9 | 67.4° | 169.2° |
| N4 | C8 | H12 | H11 | 120.3° | 120.4° |
| C8 | N4 | C9 | H13 | 55.9° | 64.4° |
| C8 | N4 | C9 | H14 | 176.3° | 175.1° |
| N4 | C9 | C10 | H13 | 119.8° | 119.7° |
| N4 | C9 | C10 | H14 | 119.8° | 119.9° |
| C9 | N4 | C11 | O2 | 20.6° | 169.2° |
| C9 | N4 | C11 | C12 | 155.6° | 10.7° |
| N4 | C9 | C10 | N3 | 55.3° | 49.4° |
| C9 | N4 | C8 | H12 | 57.4° | 175.0° |
| C9 | N4 | C8 | H11 | 177.6° | 64.5° |
| N4 | C9 | C10 | H16 | 175.6° | 169.2° |
| N4 | C9 | C10 | H15 | 65.0° | 70.4° |
| N4 | C9 | H13 | H14 | 120.4° | 120.6° |
| C10 | C9 | N4 | C11 | 111.3° | 124.8° |
| C9 | C10 | N3 | H16 | 120.3° | 119.8° |
| C9 | C10 | N3 | H15 | 120.3° | 119.9° |
| C9 | C10 | H16 | H15 | 119.0° | 120.5° |
| C10 | C9 | H13 | H14 | 120.4° | 120.3° |
| N4 | C11 | O2 | C12 | 176.3° | 179.9° |
| N4 | C11 | C12 | C13 | 15.2° | 153.4° |
| N4 | C11 | C12 | S1 | 167.5° | 26.5° |
| C11 | N4 | C8 | H12 | 128.1° | 5.1° |
| C11 | N4 | C8 | H11 | 7.8° | 115.4° |
| C11 | N4 | C9 | H13 | 128.9° | 115.5° |
| C11 | N4 | C9 | H14 | 8.6° | 5.0° |
| O2 | C11 | C12 | C13 | 161.1° | 26.5° |
| O2 | C11 | C12 | S1 | 16.3° | 153.5° |
| C11 | C12 | C13 | S1 | 177.5° | 180.0° |
| C11 | C12 | C13 | C14 | 173.7° | 180.0° |
| C11 | C12 | S1 | C15 | 173.3° | 179.8° |
| C11 | C12 | C13 | H17 | 6.3° | 0.2° |
| C12 | C13 | C14 | H17 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.5° | 0.3° |
| C13 | C12 | S1 | C15 | 4.7° | 0.2° |
| C12 | C13 | C14 | H18 | 179.5° | 179.7° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | S1 | 3.1° | 0.4° |
| C14 | C13 | C12 | S1 | 3.8° | 0.0° |
| C13 | C14 | C15 | H19 | 177.0° | 179.9° |
| C14 | C15 | S1 | H19 | 180.0° | 179.6° |
| C14 | C15 | S1 | C12 | 4.4° | 0.4° |
| C15 | C14 | C13 | H17 | 179.5° | 179.9° |
| S1 | C15 | C14 | H18 | 176.9° | 179.6° |
| C3 | S2 | C16 | C17 | 173.6° | 180.0° |
| C3 | S2 | C16 | C2 | 5.9° | 0.0° |
| S2 | C3 | C4 | H5 | 107.9° | 150.0° |
| S2 | C3 | C4 | H4 | 11.0° | 30.1° |
| S2 | C16 | C17 | C2 | 179.4° | 180.0° |
| S2 | C16 | C17 | H21 | 0.0° | 90.0° |
| S2 | C16 | C17 | H22 | 120.0° | 30.0° |
| S2 | C16 | C17 | H20 | 120.0° | 150.0° |
| C16 | C17 | H21 | H22 | 120.0° | 120.0° |
| C16 | C17 | H21 | H20 | 120.0° | 120.0° |
| C16 | C17 | H22 | H20 | 120.0° | 120.1° |
| C2 | C16 | C17 | H21 | 179.4° | 90.0° |
| C2 | C16 | C17 | H22 | 59.4° | 150.0° |
| C2 | C16 | C17 | H20 | 60.6° | 30.0° |
| C16 | C2 | C1 | H2 | 179.2° | 90.0° |
| C16 | C2 | C1 | H1 | 60.7° | 29.9° |
| C16 | C2 | C1 | H3 | 59.2° | 150.0° |
| C10 | N3 | C7 | H10 | 168.0° | 64.5° |
| C10 | N3 | C7 | H9 | 72.8° | 175.0° |
| N3 | C10 | H16 | H15 | 119.1° | 120.3° |
| N3 | C10 | C9 | H13 | 64.5° | 70.3° |
| N3 | C10 | C9 | H14 | 175.2° | 169.3° |
| S1 | C12 | C13 | H17 | 176.2° | 179.8° |
| C12 | S1 | C15 | H19 | 175.6° | 180.0° |
| H5 | C4 | C5 | H6 | 167.3° | 60.0° |
| H5 | C4 | C5 | H7 | 47.8° | 180.0° |
| H4 | C4 | C5 | H6 | 73.9° | 180.0° |
| H4 | C4 | C5 | H7 | 166.6° | 60.0° |
| H6 | C5 | N2 | H8 | 175.5° | 120.1° |
| H7 | C5 | N2 | H8 | 65.0° | 120.0° |
| H10 | C7 | C8 | H12 | 53.5° | 49.4° |
| H10 | C7 | C8 | H11 | 66.7° | 170.0° |
| H9 | C7 | C8 | H12 | 172.7° | 71.1° |
| H9 | C7 | C8 | H11 | 52.5° | 49.5° |
| H16 | C10 | C9 | H13 | 55.8° | 49.4° |
| H16 | C10 | C9 | H14 | 64.5° | 70.9° |
| H15 | C10 | C9 | H13 | 175.2° | 169.9° |
| H15 | C10 | C9 | H14 | 54.9° | 49.5° |
| H17 | C13 | C14 | H18 | 0.5° | 0.0° |
| H19 | C15 | C14 | H18 | 3.0° | 0.0° |
| H21 | C17 | H22 | H20 | 120.0° | 119.9° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
