JPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C16 | doub | 1.32Å | 1.33Å | Aromatic |
| N7 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| O6 | C6 | sing | 1.43Å | 1.42Å | |
| C13 | C12 | sing | 1.48Å | 1.47Å | |
| C12 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| N5 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| O7 | C5 | sing | 1.43Å | 1.42Å | |
| N6 | C8 | doub | 1.33Å | 1.33Å | Aromatic |
| C11 | N4 | sing | 1.38Å | 1.33Å | |
| C11 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.54Å | 1.52Å | |
| C9 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| N2 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | O5 | sing | 1.44Å | 1.41Å | |
| N3 | C10 | doub | 1.30Å | 1.31Å | Aromatic |
| O3 | S | doub | 1.42Å | 1.42Å | |
| C4 | O5 | sing | 1.44Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | O4 | sing | 1.43Å | 1.44Å | |
| S | O4 | sing | 1.52Å | 1.59Å | |
| S | O2 | doub | 1.42Å | 1.42Å | |
| S | N1 | sing | 1.66Å | 1.59Å | |
| N1 | C2 | sing | 1.35Å | 1.41Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | C | sing | 1.51Å | 1.51Å | |
| O | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| O7 | H16 | sing | 0.97Å | 0.95Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N7 | C17 | 117.4° | 121.9° |
| N7 | C16 | C15 | 123.2° | 121.0° |
| N7 | C16 | H21 | 118.4° | 119.5° |
| N7 | C17 | C13 | 124.2° | 120.6° |
| N7 | C17 | H20 | 117.9° | 119.7° |
| C16 | C15 | C14 | 118.5° | 119.3° |
| C15 | C16 | H21 | 118.4° | 119.5° |
| C16 | C15 | H22 | 120.8° | 120.3° |
| C15 | C14 | C13 | 120.1° | 118.3° |
| C14 | C15 | H22 | 120.7° | 120.3° |
| C15 | C14 | H23 | 119.9° | 120.9° |
| C17 | C13 | C14 | 116.5° | 119.0° |
| C17 | C13 | C12 | 123.0° | 120.5° |
| C13 | C17 | H20 | 117.9° | 119.7° |
| C14 | C13 | C12 | 120.4° | 120.6° |
| C13 | C14 | H23 | 120.0° | 120.8° |
| O6 | C6 | C5 | 111.5° | 110.8° |
| O6 | C6 | C7 | 110.2° | 110.9° |
| O6 | C6 | H13 | 111.9° | 110.8° |
| C6 | O6 | H14 | 109.5° | 114.0° |
| C13 | C12 | N5 | 117.2° | 118.8° |
| C13 | C12 | N6 | 116.8° | 118.9° |
| N5 | C12 | N6 | 125.9° | 122.3° |
| C12 | N5 | C11 | 120.0° | 121.1° |
| C12 | N6 | C8 | 113.2° | 120.6° |
| N5 | C11 | N4 | 117.8° | 120.7° |
| N5 | C11 | C9 | 118.1° | 118.6° |
| C5 | C6 | C7 | 102.5° | 102.1° |
| C6 | C5 | O7 | 110.8° | 110.5° |
| C6 | C5 | C4 | 102.3° | 104.2° |
| C5 | C6 | H13 | 110.3° | 111.0° |
| C6 | C5 | H15 | 110.0° | 110.5° |
| C6 | C7 | N2 | 114.1° | 110.8° |
| C6 | C7 | O5 | 107.6° | 103.5° |
| C6 | C7 | H12 | 108.0° | 110.6° |
| C7 | C6 | H13 | 110.2° | 110.9° |
| O7 | C5 | C4 | 111.5° | 110.5° |
| O7 | C5 | H15 | 111.6° | 110.6° |
| C5 | O7 | H16 | 109.5° | 114.0° |
| N6 | C8 | C9 | 126.4° | 119.2° |
| N6 | C8 | N2 | 127.6° | 134.9° |
| N4 | C11 | C9 | 124.0° | 120.7° |
| C11 | N4 | H18 | 109.5° | 120.0° |
| C11 | N4 | H19 | 109.5° | 120.0° |
| C11 | C9 | C8 | 116.4° | 118.3° |
| C11 | C9 | N3 | 132.8° | 134.6° |
| C9 | C8 | N2 | 105.9° | 106.0° |
| C8 | C9 | N3 | 110.8° | 107.1° |
| C8 | N2 | C7 | 126.6° | 126.3° |
| C8 | N2 | C10 | 105.7° | 107.5° |
| C5 | C4 | O5 | 104.1° | 107.3° |
| C5 | C4 | C3 | 115.0° | 109.9° |
| C5 | C4 | H11 | 109.0° | 110.0° |
| C4 | C5 | H15 | 110.2° | 110.4° |
| C9 | N3 | C10 | 103.6° | 109.5° |
| C7 | N2 | C10 | 127.7° | 126.3° |
| N2 | C7 | O5 | 108.4° | 110.6° |
| N2 | C7 | H12 | 109.0° | 110.5° |
| N2 | C10 | N3 | 114.0° | 110.0° |
| N2 | C10 | H17 | 123.0° | 125.0° |
| C7 | O5 | C4 | 109.6° | 107.0° |
| O5 | C7 | H12 | 109.6° | 110.6° |
| N3 | C10 | H17 | 123.0° | 125.0° |
| O3 | S | O4 | 105.3° | 106.4° |
| O3 | S | O2 | 121.1° | 123.2° |
| O3 | S | N1 | 113.0° | 106.4° |
| O5 | C4 | C3 | 109.2° | 109.8° |
| O5 | C4 | H11 | 110.1° | 109.9° |
| C4 | C3 | O4 | 106.7° | 109.4° |
| C4 | C3 | H9 | 110.2° | 109.5° |
| C4 | C3 | H10 | 110.2° | 109.5° |
| C3 | C4 | H11 | 109.2° | 109.9° |
| C3 | O4 | S | 117.4° | 114.0° |
| O4 | C3 | H9 | 110.2° | 109.4° |
| O4 | C3 | H10 | 110.1° | 109.4° |
| O4 | S | O2 | 105.3° | 106.4° |
| O4 | S | N1 | 104.3° | 107.2° |
| O2 | S | N1 | 106.4° | 106.4° |
| S | N1 | C2 | 125.5° | 120.0° |
| S | N1 | H6 | 117.3° | 120.0° |
| N1 | C2 | O1 | 118.5° | 120.0° |
| N1 | C2 | C | 115.9° | 120.0° |
| C2 | N1 | H6 | 117.3° | 120.0° |
| O1 | C2 | C | 125.5° | 120.0° |
| C2 | C | C1 | 109.5° | 109.5° |
| C2 | C | N | 106.7° | 109.4° |
| C2 | C | H4 | 110.5° | 109.5° |
| O | C1 | C | 110.7° | 109.4° |
| C1 | O | H5 | 109.5° | 114.0° |
| O | C1 | H7 | 109.1° | 109.5° |
| O | C1 | H8 | 109.1° | 109.5° |
| C1 | C | N | 108.7° | 109.5° |
| C1 | C | H4 | 110.2° | 109.5° |
| C | C1 | H7 | 109.2° | 109.5° |
| C | C1 | H8 | 109.2° | 109.4° |
| C | N | H1 | 109.5° | 111.1° |
| C | N | H2 | 109.5° | 111.0° |
| N | C | H4 | 111.1° | 109.5° |
| H1 | N | H2 | 109.5° | 111.0° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.4° | 109.5° |
| H18 | N4 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C16 | C15 | H21 | 180.0° | 180.0° |
| N7 | C16 | C15 | C14 | 0.0° | 0.2° |
| C16 | N7 | C17 | C13 | 0.2° | 0.1° |
| C16 | N7 | C17 | H20 | 179.8° | 180.0° |
| N7 | C16 | C15 | H22 | 180.0° | 180.0° |
| C17 | N7 | C16 | C15 | 0.2° | 0.0° |
| N7 | C17 | C13 | H20 | 180.0° | 179.9° |
| N7 | C17 | C13 | C14 | 0.0° | 0.3° |
| N7 | C17 | C13 | C12 | 179.7° | 180.0° |
| C17 | N7 | C16 | H21 | 179.8° | 180.0° |
| C16 | C15 | C14 | H22 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 0.3° | 0.4° |
| C16 | C15 | C14 | H23 | 179.7° | 180.0° |
| C15 | C14 | C13 | C17 | 0.3° | 0.5° |
| C15 | C14 | C13 | H23 | 180.0° | 179.6° |
| C15 | C14 | C13 | C12 | 179.9° | 179.8° |
| C14 | C15 | C16 | H21 | 180.0° | 179.8° |
| C17 | C13 | C14 | C12 | 179.6° | 179.7° |
| C17 | C13 | C12 | N5 | 1.4° | 180.0° |
| C17 | C13 | C12 | N6 | 178.7° | 0.0° |
| C17 | C13 | C14 | H23 | 179.7° | 179.9° |
| C14 | C13 | C12 | N5 | 179.0° | 0.3° |
| C14 | C13 | C12 | N6 | 1.7° | 179.7° |
| C14 | C13 | C17 | H20 | 180.0° | 179.8° |
| C13 | C14 | C15 | H22 | 179.7° | 179.7° |
| O6 | C6 | C5 | C7 | 117.9° | 118.2° |
| O6 | C6 | C5 | H13 | 124.9° | 123.6° |
| O6 | C6 | C7 | H13 | 124.0° | 123.6° |
| O6 | C6 | C5 | O7 | 33.4° | 20.4° |
| O6 | C6 | C5 | C4 | 85.6° | 139.1° |
| O6 | C6 | C7 | N2 | 137.5° | 86.2° |
| O6 | C6 | C7 | O5 | 102.1° | 155.2° |
| O6 | C6 | C7 | H12 | 16.1° | 36.7° |
| O6 | C6 | C5 | H15 | 157.3° | 102.3° |
| C13 | C12 | N5 | N6 | 177.0° | 180.0° |
| C13 | C12 | N5 | C11 | 175.1° | 180.0° |
| C13 | C12 | N6 | C8 | 176.0° | 179.7° |
| C12 | C13 | C17 | H20 | 0.3° | 0.1° |
| C12 | C13 | C14 | H23 | 0.1° | 0.3° |
| N5 | C12 | N6 | C8 | 1.1° | 0.3° |
| C12 | N5 | C11 | N4 | 175.4° | 180.0° |
| C12 | N5 | C11 | C9 | 1.7° | 0.0° |
| N6 | C12 | N5 | C11 | 1.9° | 0.0° |
| C12 | N6 | C8 | C9 | 0.1° | 0.6° |
| C12 | N6 | C8 | N2 | 178.3° | 179.6° |
| N5 | C11 | N4 | C9 | 176.9° | 180.0° |
| N5 | C11 | C9 | C8 | 0.8° | 0.3° |
| N5 | C11 | C9 | N3 | 179.5° | 180.0° |
| N5 | C11 | N4 | H18 | 0.0° | 180.0° |
| N5 | C11 | N4 | H19 | 120.0° | 0.0° |
| C5 | C6 | C7 | H13 | 117.3° | 118.3° |
| C6 | C5 | O7 | C4 | 113.3° | 114.8° |
| C6 | C5 | O7 | H15 | 123.0° | 122.7° |
| C6 | C5 | C4 | H15 | 117.0° | 118.6° |
| C5 | C6 | C7 | N2 | 103.7° | 155.6° |
| C5 | C6 | C7 | O5 | 16.6° | 37.1° |
| C6 | C5 | C4 | O5 | 37.3° | 2.0° |
| C6 | C5 | C4 | C3 | 156.7° | 121.4° |
| C6 | C5 | C4 | H11 | 80.2° | 117.5° |
| C5 | C6 | C7 | H12 | 134.9° | 81.4° |
| C5 | C6 | O6 | H14 | 180.0° | 61.5° |
| C6 | C5 | O7 | H16 | 180.0° | 61.5° |
| C7 | C6 | C5 | O7 | 151.2° | 97.8° |
| C6 | C7 | N2 | C8 | 102.3° | 89.1° |
| C7 | C6 | C5 | C4 | 32.2° | 20.9° |
| C6 | C7 | N2 | O5 | 119.9° | 114.2° |
| C6 | C7 | N2 | H12 | 120.8° | 123.0° |
| C6 | C7 | N2 | C10 | 78.0° | 90.5° |
| C6 | C7 | O5 | H12 | 117.2° | 118.5° |
| C6 | C7 | O5 | C4 | 7.0° | 40.1° |
| C7 | C6 | O6 | H14 | 66.9° | 174.2° |
| C7 | C6 | C5 | H15 | 84.8° | 139.5° |
| O7 | C5 | C4 | H15 | 124.5° | 122.7° |
| O7 | C5 | C4 | O5 | 155.8° | 120.7° |
| O7 | C5 | C4 | C3 | 84.8° | 119.9° |
| O7 | C5 | C4 | H11 | 38.3° | 1.2° |
| O7 | C5 | C6 | H13 | 91.5° | 144.0° |
| N6 | C8 | C9 | C11 | 0.0° | 0.6° |
| N6 | C8 | C9 | N2 | 178.7° | 179.3° |
| N6 | C8 | C9 | N3 | 179.0° | 179.7° |
| N6 | C8 | N2 | C7 | 0.9° | 0.8° |
| N6 | C8 | N2 | C10 | 178.9° | 179.5° |
| N4 | C11 | C9 | C8 | 176.1° | 179.7° |
| N4 | C11 | C9 | N3 | 2.7° | 0.0° |
| C11 | N4 | H18 | H19 | 120.0° | 179.9° |
| C11 | C9 | C8 | N3 | 179.0° | 179.8° |
| C11 | C9 | C8 | N2 | 178.7° | 179.8° |
| C11 | C9 | N3 | C10 | 178.5° | 180.0° |
| C9 | C11 | N4 | H18 | 176.9° | 0.0° |
| C9 | C11 | N4 | H19 | 56.9° | 180.0° |
| C9 | C8 | N2 | C7 | 179.6° | 179.9° |
| C9 | C8 | N2 | C10 | 0.2° | 0.4° |
| C8 | C9 | N3 | C10 | 0.3° | 0.2° |
| N2 | C8 | C9 | N3 | 0.3° | 0.4° |
| C8 | N2 | C7 | C10 | 179.7° | 179.6° |
| C8 | N2 | C7 | O5 | 137.8° | 156.7° |
| C8 | N2 | C10 | N3 | 0.0° | 0.3° |
| C8 | N2 | C7 | H12 | 18.6° | 33.9° |
| C8 | N2 | C10 | H17 | 180.0° | 179.8° |
| C5 | C4 | O5 | C7 | 28.0° | 26.5° |
| C5 | C4 | O5 | C3 | 123.3° | 119.4° |
| C5 | C4 | O5 | H11 | 116.8° | 119.5° |
| C5 | C4 | C3 | H11 | 123.0° | 121.2° |
| C5 | C4 | C3 | O4 | 68.8° | 175.7° |
| C5 | C4 | C3 | H9 | 171.6° | 64.3° |
| C5 | C4 | C3 | H10 | 50.7° | 55.8° |
| C4 | C5 | C6 | H13 | 149.5° | 97.4° |
| C4 | C5 | O7 | H16 | 66.7° | 176.3° |
| C9 | N3 | C10 | N2 | 0.2° | 0.0° |
| C9 | N3 | C10 | H17 | 179.9° | 179.9° |
| N2 | C7 | O5 | H12 | 118.9° | 122.8° |
| C7 | N2 | C10 | N3 | 179.7° | 180.0° |
| N2 | C7 | O5 | C4 | 130.8° | 158.8° |
| N2 | C7 | C6 | H13 | 13.6° | 37.4° |
| C7 | N2 | C10 | H17 | 0.3° | 0.2° |
| C10 | N2 | C7 | O5 | 41.9° | 23.7° |
| N2 | C10 | N3 | H17 | 180.0° | 179.9° |
| C10 | N2 | C7 | H12 | 161.2° | 146.5° |
| C7 | O5 | C4 | C3 | 151.3° | 145.9° |
| C7 | O5 | C4 | H11 | 88.8° | 93.0° |
| O5 | C7 | C6 | H13 | 133.9° | 81.2° |
| O3 | S | O4 | C3 | 56.4° | 38.6° |
| O3 | S | O4 | O2 | 129.0° | 132.9° |
| O3 | S | O4 | N1 | 119.2° | 113.6° |
| O3 | S | O2 | N1 | 130.7° | 123.0° |
| O3 | S | N1 | C2 | 169.6° | 178.5° |
| O3 | S | N1 | H6 | 10.4° | 1.5° |
| O5 | C4 | C3 | H11 | 120.4° | 121.0° |
| O5 | C4 | C3 | O4 | 47.7° | 66.5° |
| O5 | C4 | C3 | H9 | 71.8° | 53.5° |
| O5 | C4 | C3 | H10 | 167.3° | 173.5° |
| C4 | O5 | C7 | H12 | 110.3° | 78.4° |
| O5 | C4 | C5 | H15 | 79.7° | 116.6° |
| C4 | C3 | O4 | H9 | 119.6° | 120.0° |
| C4 | C3 | O4 | H10 | 119.6° | 120.0° |
| C4 | C3 | O4 | S | 133.1° | 180.0° |
| C4 | C3 | H9 | H10 | 121.3° | 120.1° |
| C3 | C4 | C5 | H15 | 39.7° | 2.8° |
| C3 | O4 | S | O2 | 174.5° | 171.5° |
| C3 | O4 | S | N1 | 62.8° | 75.0° |
| O4 | C3 | H9 | H10 | 121.2° | 119.9° |
| O4 | C3 | C4 | H11 | 168.2° | 54.6° |
| O4 | S | O2 | N1 | 110.3° | 114.1° |
| O4 | S | N1 | C2 | 55.8° | 65.0° |
| O4 | S | N1 | H6 | 124.2° | 115.0° |
| S | O4 | C3 | H9 | 107.4° | 60.0° |
| S | O4 | C3 | H10 | 13.5° | 60.0° |
| O2 | S | N1 | C2 | 55.2° | 48.5° |
| O2 | S | N1 | H6 | 124.8° | 131.5° |
| S | N1 | C2 | H6 | 180.0° | 180.0° |
| S | N1 | C2 | O1 | 10.7° | 0.0° |
| S | N1 | C2 | C | 169.0° | 180.0° |
| N1 | C2 | O1 | C | 179.7° | 179.9° |
| N1 | C2 | C | C1 | 59.2° | 80.0° |
| N1 | C2 | C | N | 176.8° | 160.0° |
| N1 | C2 | C | H4 | 62.3° | 40.1° |
| O1 | C2 | C | C1 | 120.4° | 99.9° |
| O1 | C2 | C | N | 2.9° | 20.0° |
| O1 | C2 | C | H4 | 118.0° | 140.0° |
| O1 | C2 | N1 | H6 | 169.3° | 180.0° |
| C2 | C | C1 | O | 62.0° | 175.0° |
| C2 | C | C1 | N | 116.3° | 119.9° |
| C2 | C | C1 | H4 | 121.7° | 120.0° |
| C2 | C | N | H4 | 120.5° | 120.0° |
| C2 | C | N | H1 | 180.0° | 60.0° |
| C2 | C | N | H2 | 60.0° | 176.0° |
| C | C2 | N1 | H6 | 11.0° | 0.1° |
| C2 | C | C1 | H7 | 177.8° | 64.9° |
| C2 | C | C1 | H8 | 58.2° | 55.0° |
| O | C1 | C | H7 | 120.2° | 120.1° |
| O | C1 | C | H8 | 120.2° | 120.0° |
| O | C1 | C | N | 54.2° | 65.1° |
| O | C1 | C | H4 | 176.2° | 55.0° |
| O | C1 | H7 | H8 | 119.4° | 120.1° |
| C1 | C | N | H4 | 121.5° | 120.0° |
| C1 | C | N | H1 | 62.0° | 60.0° |
| C1 | C | N | H2 | 178.0° | 64.0° |
| C | C1 | O | H5 | 180.0° | 180.0° |
| C | C1 | H7 | H8 | 119.4° | 119.9° |
| C | N | H1 | H2 | 120.0° | 124.0° |
| N | C | C1 | H7 | 65.9° | 55.0° |
| N | C | C1 | H8 | 174.4° | 175.0° |
| H1 | N | C | H4 | 59.5° | 180.0° |
| H2 | N | C | H4 | 60.6° | 56.0° |
| H4 | C | C1 | H7 | 56.1° | 175.0° |
| H4 | C | C1 | H8 | 63.6° | 65.0° |
| H5 | O | C1 | H7 | 59.8° | 60.0° |
| H5 | O | C1 | H8 | 59.8° | 60.1° |
| H9 | C3 | C4 | H11 | 48.6° | 174.6° |
| H10 | C3 | C4 | H11 | 72.3° | 65.4° |
| H11 | C4 | C5 | H15 | 162.8° | 123.9° |
| H12 | C7 | C6 | H13 | 107.8° | 160.3° |
| H13 | C6 | O6 | H14 | 56.0° | 62.2° |
| H13 | C6 | C5 | H15 | 32.4° | 21.2° |
| H15 | C5 | O7 | H16 | 57.0° | 61.2° |
| H21 | C16 | C15 | H22 | 0.0° | 0.0° |
| H22 | C15 | C14 | H23 | 0.3° | 0.2° |
