EPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C16 | doub | 1.38Å | 1.49Å | Aromatic |
| C11 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C16 | C12 | sing | 1.39Å | 1.32Å | Aromatic |
| N4 | C9 | doub | 1.32Å | 1.48Å | Aromatic |
| C15 | C10 | sing | 1.53Å | 1.50Å | |
| C12 | C7 | doub | 1.40Å | 1.46Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.47Å | 1.47Å | |
| C10 | C14 | sing | 1.53Å | 1.51Å | |
| C7 | C5 | sing | 1.48Å | 1.47Å | |
| N3 | C3 | sing | 1.37Å | 1.42Å | |
| N2 | C3 | doub | 1.31Å | 1.45Å | |
| N2 | C2 | sing | 1.36Å | 1.39Å | |
| C5 | C2 | sing | 1.45Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.34Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.36Å | 1.44Å | |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | S1 | sing | 1.70Å | 1.72Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.35Å | 1.38Å | |
| C1 | C4 | sing | 1.41Å | 1.42Å | |
| C1 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C4 | O1 | doub | 1.22Å | 1.37Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C11 | N4 | 122.6° | 121.1° |
| C11 | C16 | C12 | 119.3° | 119.3° |
| C16 | C11 | H7 | 118.7° | 119.5° |
| C11 | C16 | H18 | 120.4° | 120.3° |
| C11 | N4 | C9 | 120.5° | 121.8° |
| N4 | C11 | H7 | 118.8° | 119.5° |
| C16 | C12 | C7 | 117.8° | 118.3° |
| C16 | C12 | H8 | 121.1° | 120.8° |
| C12 | C16 | H18 | 120.3° | 120.4° |
| N4 | C9 | C7 | 114.9° | 120.6° |
| N4 | C9 | H5 | 122.5° | 119.7° |
| C15 | C10 | N3 | 107.0° | 109.5° |
| C15 | C10 | C14 | 109.2° | 109.5° |
| C15 | C10 | H6 | 111.5° | 109.5° |
| C10 | C15 | H15 | 109.5° | 109.4° |
| C10 | C15 | H16 | 109.5° | 109.5° |
| C10 | C15 | H17 | 109.5° | 109.5° |
| C12 | C7 | C9 | 124.7° | 118.9° |
| C12 | C7 | C5 | 109.9° | 120.5° |
| C7 | C12 | H8 | 121.1° | 120.9° |
| C9 | C7 | C5 | 125.3° | 120.6° |
| C7 | C9 | H5 | 122.5° | 119.7° |
| N3 | C10 | C14 | 105.3° | 109.4° |
| C10 | N3 | C3 | 116.5° | 120.0° |
| C10 | N3 | H2 | 121.7° | 119.9° |
| N3 | C10 | H6 | 112.0° | 109.5° |
| C14 | C10 | H6 | 111.5° | 109.4° |
| C10 | C14 | H12 | 109.5° | 109.5° |
| C10 | C14 | H13 | 109.5° | 109.5° |
| C10 | C14 | H14 | 109.5° | 109.5° |
| C7 | C5 | C2 | 123.7° | 122.9° |
| C7 | C5 | C6 | 122.6° | 122.9° |
| N3 | C3 | N2 | 116.6° | 119.1° |
| N3 | C3 | N1 | 122.5° | 119.1° |
| C3 | N3 | H2 | 121.7° | 120.1° |
| C3 | N2 | C2 | 118.7° | 121.5° |
| N2 | C3 | N1 | 120.8° | 121.8° |
| N2 | C2 | C5 | 126.1° | 130.0° |
| N2 | C2 | C1 | 119.6° | 118.9° |
| C2 | C5 | C6 | 113.7° | 114.1° |
| C5 | C2 | C1 | 114.3° | 111.2° |
| C5 | C6 | S1 | 108.6° | 112.1° |
| C5 | C6 | H1 | 125.7° | 123.9° |
| C13 | C8 | N1 | 108.1° | 109.4° |
| C13 | C8 | H3 | 109.8° | 109.5° |
| C13 | C8 | H4 | 109.8° | 109.5° |
| C8 | C13 | H9 | 109.5° | 109.4° |
| C8 | C13 | H10 | 109.5° | 109.5° |
| C8 | C13 | H11 | 109.4° | 109.4° |
| C3 | N1 | C8 | 122.5° | 120.0° |
| C3 | N1 | C4 | 118.1° | 120.1° |
| C2 | C1 | C4 | 123.0° | 118.9° |
| C2 | C1 | S1 | 108.0° | 109.9° |
| C6 | S1 | C1 | 95.4° | 92.7° |
| S1 | C6 | H1 | 125.7° | 124.0° |
| C8 | N1 | C4 | 119.4° | 120.0° |
| N1 | C8 | H3 | 109.8° | 109.5° |
| N1 | C8 | H4 | 109.8° | 109.5° |
| N1 | C4 | C1 | 119.7° | 118.8° |
| N1 | C4 | O1 | 117.7° | 120.6° |
| C4 | C1 | S1 | 129.0° | 131.2° |
| C1 | C4 | O1 | 122.5° | 120.6° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.6° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H14 | 109.5° | 109.4° |
| H13 | C14 | H14 | 109.4° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H17 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C11 | N4 | H7 | 180.0° | 179.7° |
| C11 | C16 | C12 | H18 | 180.0° | 179.7° |
| C16 | C11 | N4 | C9 | 2.8° | 0.3° |
| C11 | C16 | C12 | C7 | 4.2° | 0.1° |
| C11 | C16 | C12 | H8 | 175.8° | 179.9° |
| N4 | C11 | C16 | C12 | 4.2° | 0.3° |
| C11 | N4 | C9 | C7 | 1.9° | 0.0° |
| C11 | N4 | C9 | H5 | 178.1° | 180.0° |
| N4 | C11 | C16 | H18 | 175.8° | 180.0° |
| C16 | C12 | C7 | H8 | 180.0° | 179.9° |
| C16 | C12 | C7 | C9 | 3.6° | 0.2° |
| C16 | C12 | C7 | C5 | 179.9° | 180.0° |
| C12 | C16 | C11 | H7 | 175.8° | 180.0° |
| N4 | C9 | C7 | C12 | 2.2° | 0.2° |
| N4 | C9 | C7 | H5 | 180.0° | 180.0° |
| N4 | C9 | C7 | C5 | 178.2° | 180.0° |
| C9 | N4 | C11 | H7 | 177.2° | 180.0° |
| C15 | C10 | N3 | C14 | 116.1° | 120.0° |
| C15 | C10 | N3 | H6 | 122.5° | 120.1° |
| C15 | C10 | C14 | H6 | 123.6° | 120.0° |
| C15 | C10 | N3 | C3 | 158.4° | 155.0° |
| C15 | C10 | N3 | H2 | 21.7° | 24.9° |
| C15 | C10 | C14 | H12 | 180.0° | 60.0° |
| C15 | C10 | C14 | H13 | 60.0° | 180.0° |
| C15 | C10 | C14 | H14 | 60.0° | 60.0° |
| C10 | C15 | H15 | H16 | 120.0° | 120.0° |
| C10 | C15 | H15 | H17 | 120.0° | 120.0° |
| C10 | C15 | H16 | H17 | 120.0° | 120.0° |
| C12 | C7 | C9 | C5 | 176.0° | 179.8° |
| C12 | C7 | C5 | C2 | 146.7° | 129.8° |
| C12 | C7 | C5 | C6 | 30.7° | 50.3° |
| C12 | C7 | C9 | H5 | 177.8° | 179.8° |
| C7 | C12 | C16 | H18 | 175.8° | 179.8° |
| C9 | C7 | C5 | C2 | 29.8° | 50.0° |
| C9 | C7 | C5 | C6 | 152.8° | 129.9° |
| C9 | C7 | C12 | H8 | 176.4° | 179.7° |
| N3 | C10 | C14 | H6 | 121.7° | 120.0° |
| C10 | N3 | C3 | H2 | 180.0° | 179.9° |
| C10 | N3 | C3 | N2 | 7.1° | 0.6° |
| C10 | N3 | C3 | N1 | 174.7° | 180.0° |
| N3 | C10 | C14 | H12 | 65.3° | 180.0° |
| N3 | C10 | C14 | H13 | 54.6° | 60.0° |
| N3 | C10 | C14 | H14 | 174.6° | 60.0° |
| N3 | C10 | C15 | H15 | 180.0° | 60.0° |
| N3 | C10 | C15 | H16 | 60.0° | 180.0° |
| N3 | C10 | C15 | H17 | 60.0° | 60.0° |
| C14 | C10 | N3 | C3 | 85.5° | 85.0° |
| C14 | C10 | N3 | H2 | 94.5° | 95.1° |
| C10 | C14 | H12 | H13 | 120.0° | 120.1° |
| C10 | C14 | H12 | H14 | 120.0° | 120.0° |
| C10 | C14 | H13 | H14 | 120.0° | 120.0° |
| C14 | C10 | C15 | H15 | 66.5° | 180.0° |
| C14 | C10 | C15 | H16 | 53.6° | 60.0° |
| C14 | C10 | C15 | H17 | 173.5° | 60.0° |
| C7 | C5 | C2 | N2 | 2.9° | 0.1° |
| C7 | C5 | C2 | C6 | 177.6° | 179.9° |
| C7 | C5 | C2 | C1 | 176.9° | 180.0° |
| C7 | C5 | C6 | S1 | 178.2° | 179.7° |
| C7 | C5 | C6 | H1 | 1.7° | 0.0° |
| C5 | C7 | C9 | H5 | 1.8° | 0.0° |
| C5 | C7 | C12 | H8 | 0.1° | 0.1° |
| N3 | C3 | N2 | N1 | 178.3° | 179.3° |
| N3 | C3 | N2 | C2 | 179.8° | 179.7° |
| N3 | C3 | N1 | C8 | 0.4° | 0.6° |
| N3 | C3 | N1 | C4 | 178.3° | 180.0° |
| C3 | N3 | C10 | H6 | 35.9° | 34.9° |
| C3 | N2 | C2 | C5 | 179.0° | 180.0° |
| C3 | N2 | C2 | C1 | 1.2° | 0.0° |
| N2 | C3 | N1 | C8 | 178.6° | 180.0° |
| N2 | C3 | N1 | C4 | 0.1° | 0.7° |
| N2 | C3 | N3 | H2 | 173.0° | 179.3° |
| N2 | C2 | C5 | C1 | 179.8° | 180.0° |
| N2 | C2 | C5 | C6 | 179.5° | 180.0° |
| C2 | N2 | C3 | N1 | 1.9° | 0.4° |
| N2 | C2 | C1 | C4 | 1.2° | 0.0° |
| N2 | C2 | C1 | S1 | 178.6° | 179.8° |
| C2 | C5 | C6 | S1 | 0.6° | 0.2° |
| C5 | C2 | C1 | C4 | 178.6° | 180.0° |
| C5 | C2 | C1 | S1 | 1.6° | 0.2° |
| C2 | C5 | C6 | H1 | 179.4° | 179.9° |
| C6 | C5 | C2 | C1 | 0.7° | 0.0° |
| C5 | C6 | S1 | H1 | 180.0° | 179.7° |
| C5 | C6 | S1 | C1 | 1.3° | 0.3° |
| C13 | C8 | N1 | C3 | 85.7° | 90.0° |
| C13 | C8 | N1 | H3 | 119.8° | 120.0° |
| C13 | C8 | N1 | H4 | 119.8° | 120.0° |
| C13 | C8 | N1 | C4 | 93.0° | 89.3° |
| C13 | C8 | H3 | H4 | 120.6° | 120.1° |
| C8 | C13 | H9 | H10 | 120.0° | 119.9° |
| C8 | C13 | H9 | H11 | 120.0° | 119.9° |
| C8 | C13 | H10 | H11 | 120.0° | 120.0° |
| C3 | N1 | C8 | C4 | 178.7° | 179.3° |
| C3 | N1 | C4 | C1 | 2.2° | 0.6° |
| C3 | N1 | C4 | O1 | 179.5° | 179.3° |
| N1 | C3 | N3 | H2 | 5.3° | 0.0° |
| C3 | N1 | C8 | H3 | 154.5° | 150.0° |
| C3 | N1 | C8 | H4 | 34.1° | 30.0° |
| C2 | C1 | S1 | C6 | 1.7° | 0.3° |
| C2 | C1 | C4 | N1 | 3.1° | 0.3° |
| C2 | C1 | C4 | S1 | 179.7° | 179.7° |
| C2 | C1 | C4 | O1 | 179.8° | 179.7° |
| C6 | S1 | C1 | C4 | 178.5° | 179.9° |
| C8 | N1 | C4 | C1 | 179.0° | 180.0° |
| C8 | N1 | C4 | O1 | 1.7° | 0.0° |
| N1 | C8 | H3 | H4 | 120.6° | 120.0° |
| N1 | C8 | C13 | H9 | 180.0° | 180.0° |
| N1 | C8 | C13 | H10 | 60.0° | 60.0° |
| N1 | C8 | C13 | H11 | 60.0° | 60.0° |
| N1 | C4 | C1 | O1 | 177.1° | 180.0° |
| N1 | C4 | C1 | S1 | 176.7° | 179.9° |
| C4 | N1 | C8 | H3 | 26.8° | 30.7° |
| C4 | N1 | C8 | H4 | 147.2° | 150.7° |
| S1 | C1 | C4 | O1 | 0.5° | 0.1° |
| C1 | S1 | C6 | H1 | 178.7° | 180.0° |
| H2 | N3 | C10 | H6 | 144.2° | 145.0° |
| H3 | C8 | C13 | H9 | 60.2° | 60.0° |
| H3 | C8 | C13 | H10 | 59.8° | 180.0° |
| H3 | C8 | C13 | H11 | 179.8° | 59.9° |
| H4 | C8 | C13 | H9 | 60.2° | 60.0° |
| H4 | C8 | C13 | H10 | 179.8° | 59.9° |
| H4 | C8 | C13 | H11 | 59.8° | 180.0° |
| H6 | C10 | C14 | H12 | 56.4° | 60.1° |
| H6 | C10 | C14 | H13 | 176.4° | 60.0° |
| H6 | C10 | C14 | H14 | 63.7° | 180.0° |
| H6 | C10 | C15 | H15 | 57.1° | 60.0° |
| H6 | C10 | C15 | H16 | 177.2° | 59.9° |
| H6 | C10 | C15 | H17 | 62.8° | 180.0° |
| H7 | C11 | C16 | H18 | 4.2° | 0.2° |
| H8 | C12 | C16 | H18 | 4.2° | 0.4° |
| H9 | C13 | H10 | H11 | 120.0° | 120.1° |
| H12 | C14 | H13 | H14 | 120.0° | 119.9° |
| H15 | C15 | H16 | H17 | 120.0° | 120.1° |
