R90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | N5 | sing | 1.38Å | 1.40Å | Aromatic |
| N6 | C15 | doub | 1.30Å | 1.31Å | Aromatic |
| N5 | C14 | doub | 1.30Å | 1.31Å | Aromatic |
| N7 | C15 | sing | 1.39Å | 1.34Å | |
| C15 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C12 | N4 | sing | 1.48Å | 1.47Å | |
| C12 | C11 | sing | 1.54Å | 1.52Å | |
| C14 | N4 | sing | 1.39Å | 1.36Å | |
| C14 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| N4 | C13 | sing | 1.48Å | 1.46Å | |
| C11 | C10 | sing | 1.55Å | 1.48Å | |
| N3 | C10 | sing | 1.47Å | 1.46Å | |
| N3 | C9 | sing | 1.39Å | 1.32Å | |
| C13 | C10 | sing | 1.55Å | 1.56Å | |
| S | C9 | sing | 1.76Å | 1.73Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.74Å | Aromatic |
| O | C7 | doub | 1.21Å | 1.23Å | |
| C9 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
| C7 | N | sing | 1.35Å | 1.37Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C8 | N | sing | 1.39Å | 1.38Å | |
| C8 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| N2 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N7 | H17 | sing | 0.97Å | 1.00Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | N6 | C15 | 113.3° | 115.6° |
| N6 | N5 | C14 | 110.8° | 115.6° |
| N6 | C15 | N7 | 124.0° | 125.4° |
| N6 | C15 | S1 | 114.1° | 109.2° |
| N5 | C14 | N4 | 122.9° | 125.4° |
| N5 | C14 | S1 | 115.6° | 109.2° |
| N7 | C15 | S1 | 121.9° | 125.4° |
| C15 | N7 | H17 | 109.5° | 120.0° |
| C15 | N7 | H18 | 109.5° | 120.0° |
| C15 | S1 | C14 | 86.3° | 90.4° |
| N4 | C12 | C11 | 103.4° | 107.0° |
| C12 | N4 | C14 | 120.8° | 111.0° |
| C12 | N4 | C13 | 109.6° | 105.9° |
| N4 | C12 | H6 | 111.0° | 110.0° |
| N4 | C12 | H7 | 110.9° | 110.0° |
| C12 | C11 | C10 | 101.0° | 105.2° |
| C12 | C11 | H4 | 111.5° | 110.3° |
| C12 | C11 | H5 | 111.6° | 110.5° |
| C11 | C12 | H6 | 111.0° | 109.9° |
| C11 | C12 | H7 | 111.0° | 109.9° |
| N4 | C14 | S1 | 121.5° | 125.4° |
| C14 | N4 | C13 | 125.5° | 111.0° |
| N4 | C13 | C10 | 102.5° | 103.2° |
| N4 | C13 | H8 | 111.2° | 110.7° |
| N4 | C13 | H9 | 111.2° | 110.8° |
| C11 | C10 | N3 | 111.2° | 110.7° |
| C11 | C10 | C13 | 101.5° | 102.9° |
| C11 | C10 | H3 | 111.0° | 110.7° |
| C10 | C11 | H4 | 111.5° | 110.3° |
| C10 | C11 | H5 | 111.5° | 110.3° |
| C10 | N3 | C9 | 125.2° | 120.0° |
| N3 | C10 | C13 | 111.6° | 110.8° |
| N3 | C10 | H3 | 111.3° | 110.7° |
| C10 | N3 | H16 | 105.4° | 120.0° |
| N3 | C9 | S | 120.1° | 125.4° |
| N3 | C9 | N2 | 124.6° | 125.4° |
| C9 | N3 | H16 | 105.4° | 120.0° |
| C13 | C10 | H3 | 109.9° | 110.8° |
| C10 | C13 | H8 | 111.2° | 110.6° |
| C10 | C13 | H9 | 111.2° | 110.7° |
| C9 | S | C8 | 85.8° | 90.4° |
| S | C9 | N2 | 115.4° | 109.2° |
| S | C8 | N | 124.9° | 125.4° |
| S | C8 | N1 | 114.8° | 109.2° |
| O | C7 | N | 124.1° | 120.0° |
| O | C7 | C6 | 121.6° | 120.0° |
| C9 | N2 | N1 | 111.8° | 115.6° |
| N | C7 | C6 | 114.2° | 120.0° |
| C7 | N | C8 | 126.3° | 120.0° |
| C7 | N | H15 | 116.8° | 120.0° |
| C7 | C6 | C3 | 109.2° | 109.5° |
| C7 | C6 | H10 | 109.5° | 109.4° |
| C7 | C6 | H11 | 109.5° | 109.5° |
| N | C8 | N1 | 120.2° | 125.4° |
| C8 | N | H15 | 116.9° | 120.0° |
| C8 | N1 | N2 | 112.1° | 115.7° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C2 | C1 | C | 120.2° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | C6 | 120.8° | 120.0° |
| C2 | C3 | C4 | 118.4° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C6 | C3 | C4 | 120.6° | 120.0° |
| C3 | C6 | H10 | 109.6° | 109.5° |
| C3 | C6 | H11 | 109.6° | 109.5° |
| C1 | C | C5 | 119.6° | 120.0° |
| C | C1 | H1 | 119.9° | 120.0° |
| C1 | C | H14 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H12 | 119.7° | 120.0° |
| C | C5 | C4 | 120.3° | 120.0° |
| C | C5 | H13 | 119.8° | 120.0° |
| C5 | C | H14 | 120.2° | 120.0° |
| C5 | C4 | H12 | 119.6° | 120.0° |
| C4 | C5 | H13 | 119.9° | 120.0° |
| H4 | C11 | H5 | 109.5° | 110.2° |
| H6 | C12 | H7 | 109.5° | 110.0° |
| H8 | C13 | H9 | 109.5° | 110.7° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H17 | N7 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | N6 | C15 | N7 | 178.9° | 180.0° |
| N5 | N6 | C15 | S1 | 1.1° | 0.0° |
| N6 | N5 | C14 | N4 | 178.9° | 180.0° |
| N6 | N5 | C14 | S1 | 0.9° | 0.0° |
| C15 | N6 | N5 | C14 | 1.3° | 0.0° |
| N6 | C15 | N7 | S1 | 179.9° | 179.9° |
| N6 | C15 | S1 | C14 | 0.5° | 0.0° |
| N6 | C15 | N7 | H17 | 0.0° | 0.0° |
| N6 | C15 | N7 | H18 | 120.0° | 179.9° |
| N5 | C14 | S1 | C15 | 0.2° | 0.0° |
| N5 | C14 | N4 | C12 | 11.2° | 120.2° |
| N5 | C14 | N4 | S1 | 177.9° | 180.0° |
| N5 | C14 | N4 | C13 | 166.2° | 2.7° |
| N7 | C15 | S1 | C14 | 179.5° | 180.0° |
| C15 | N7 | H17 | H18 | 120.0° | 179.9° |
| C15 | S1 | C14 | N4 | 178.3° | 180.0° |
| S1 | C15 | N7 | H17 | 180.0° | 180.0° |
| S1 | C15 | N7 | H18 | 60.0° | 0.0° |
| N4 | C12 | C11 | H6 | 119.0° | 119.4° |
| N4 | C12 | C11 | H7 | 119.0° | 119.4° |
| C12 | N4 | C14 | C13 | 155.0° | 117.4° |
| C12 | N4 | C14 | S1 | 170.9° | 59.8° |
| N4 | C12 | C11 | C10 | 40.0° | 1.2° |
| C12 | N4 | C13 | C10 | 10.9° | 39.2° |
| N4 | C12 | C11 | H4 | 78.6° | 120.1° |
| N4 | C12 | C11 | H5 | 158.6° | 117.7° |
| N4 | C12 | H6 | H7 | 122.8° | 121.3° |
| C12 | N4 | C13 | H8 | 129.8° | 157.6° |
| C12 | N4 | C13 | H9 | 107.9° | 79.2° |
| C11 | C12 | N4 | C14 | 176.0° | 145.9° |
| C11 | C12 | N4 | C13 | 17.4° | 25.4° |
| C12 | C11 | C10 | H4 | 118.6° | 118.9° |
| C12 | C11 | C10 | H5 | 118.6° | 119.1° |
| C12 | C11 | C10 | N3 | 72.5° | 140.5° |
| C12 | C11 | C10 | C13 | 46.3° | 22.0° |
| C12 | C11 | C10 | H3 | 163.0° | 96.4° |
| C12 | C11 | H4 | H5 | 124.0° | 122.3° |
| C11 | C12 | H6 | H7 | 122.8° | 121.1° |
| C14 | N4 | C13 | C10 | 146.4° | 159.7° |
| C14 | N4 | C12 | H6 | 64.9° | 26.5° |
| C14 | N4 | C12 | H7 | 57.0° | 94.8° |
| C14 | N4 | C13 | H8 | 27.6° | 81.9° |
| C14 | N4 | C13 | H9 | 94.7° | 41.3° |
| S1 | C14 | N4 | C13 | 15.9° | 177.3° |
| N4 | C13 | C10 | C11 | 35.9° | 37.4° |
| N4 | C13 | C10 | N3 | 82.7° | 155.8° |
| N4 | C13 | C10 | H8 | 118.9° | 118.4° |
| N4 | C13 | C10 | H9 | 118.8° | 118.6° |
| N4 | C13 | C10 | H3 | 153.4° | 81.0° |
| C13 | N4 | C12 | H6 | 136.4° | 94.0° |
| C13 | N4 | C12 | H7 | 101.6° | 144.7° |
| N4 | C13 | H8 | H9 | 123.2° | 123.3° |
| C11 | C10 | N3 | C13 | 112.6° | 113.6° |
| C11 | C10 | N3 | H3 | 124.3° | 123.2° |
| C11 | C10 | N3 | C9 | 152.1° | 157.5° |
| C11 | C10 | C13 | H3 | 117.5° | 118.4° |
| C10 | C11 | H4 | H5 | 124.0° | 122.0° |
| C10 | C11 | C12 | H6 | 159.0° | 118.2° |
| C10 | C11 | C12 | H7 | 79.0° | 120.6° |
| C11 | C10 | C13 | H8 | 154.8° | 155.8° |
| C11 | C10 | C13 | H9 | 83.0° | 81.2° |
| C11 | C10 | N3 | H16 | 30.0° | 22.5° |
| C10 | N3 | C9 | H16 | 122.1° | 180.0° |
| N3 | C10 | C13 | H3 | 123.9° | 123.2° |
| C10 | N3 | C9 | S | 171.4° | 179.8° |
| C10 | N3 | C9 | N2 | 9.8° | 0.1° |
| N3 | C10 | C11 | H4 | 168.9° | 21.6° |
| N3 | C10 | C11 | H5 | 46.1° | 100.5° |
| N3 | C10 | C13 | H8 | 36.2° | 85.8° |
| N3 | C10 | C13 | H9 | 158.5° | 37.2° |
| C9 | N3 | C10 | C13 | 95.4° | 89.0° |
| N3 | C9 | S | N2 | 178.9° | 179.9° |
| N3 | C9 | S | C8 | 179.8° | 179.9° |
| N3 | C9 | N2 | N1 | 179.4° | 180.0° |
| C9 | N3 | C10 | H3 | 27.7° | 34.3° |
| C13 | C10 | C11 | H4 | 72.3° | 96.9° |
| C13 | C10 | C11 | H5 | 164.9° | 141.1° |
| C10 | C13 | H8 | H9 | 123.3° | 123.0° |
| C13 | C10 | N3 | H16 | 142.5° | 91.0° |
| C9 | S | C8 | N | 178.2° | 180.0° |
| C9 | S | C8 | N1 | 1.1° | 0.3° |
| S | C9 | N2 | N1 | 0.6° | 0.1° |
| S | C9 | N3 | H16 | 66.5° | 0.1° |
| C8 | S | C9 | N2 | 1.0° | 0.2° |
| S | C8 | N | C7 | 1.0° | 179.7° |
| S | C8 | N | N1 | 177.0° | 179.7° |
| S | C8 | N1 | N2 | 1.0° | 0.3° |
| S | C8 | N | H15 | 179.0° | 0.2° |
| O | C7 | N | C6 | 177.1° | 179.9° |
| O | C7 | N | C8 | 12.5° | 0.0° |
| O | C7 | C6 | C3 | 80.1° | 0.1° |
| O | C7 | C6 | H10 | 159.9° | 120.0° |
| O | C7 | C6 | H11 | 39.8° | 120.0° |
| O | C7 | N | H15 | 167.5° | 179.9° |
| C9 | N2 | N1 | C8 | 0.2° | 0.1° |
| N2 | C9 | N3 | H16 | 112.3° | 180.0° |
| C7 | N | C8 | H15 | 180.0° | 179.9° |
| C7 | N | C8 | N1 | 176.0° | 0.0° |
| N | C7 | C6 | C3 | 97.0° | 180.0° |
| N | C7 | C6 | H10 | 22.9° | 60.1° |
| N | C7 | C6 | H11 | 143.0° | 59.9° |
| C6 | C7 | N | C8 | 170.4° | 179.9° |
| C7 | C6 | C3 | C2 | 107.7° | 90.0° |
| C7 | C6 | C3 | H10 | 119.9° | 119.9° |
| C7 | C6 | C3 | H11 | 119.9° | 120.0° |
| C7 | C6 | C3 | C4 | 67.2° | 90.0° |
| C7 | C6 | H10 | H11 | 120.1° | 120.0° |
| C6 | C7 | N | H15 | 9.6° | 0.0° |
| N | C8 | N1 | N2 | 178.3° | 180.0° |
| N1 | C8 | N | H15 | 4.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 177.2° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 2.2° | 0.0° |
| C2 | C1 | C | C5 | 0.4° | 0.1° |
| C2 | C1 | C | H14 | 179.6° | 179.7° |
| C2 | C3 | C6 | C4 | 174.9° | 180.0° |
| C3 | C2 | C1 | C | 1.2° | 0.1° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C3 | C2 | C1 | H1 | 178.8° | 179.8° |
| C2 | C3 | C6 | H10 | 132.4° | 150.0° |
| C2 | C3 | C6 | H11 | 12.3° | 30.0° |
| C2 | C3 | C4 | H12 | 178.4° | 180.0° |
| C6 | C3 | C4 | C5 | 176.6° | 180.0° |
| C6 | C3 | C2 | H2 | 2.8° | 0.0° |
| C3 | C6 | H10 | H11 | 120.2° | 120.0° |
| C6 | C3 | C4 | H12 | 3.4° | 0.0° |
| C1 | C | C5 | H14 | 180.0° | 179.6° |
| C1 | C | C5 | C4 | 1.0° | 0.1° |
| C | C1 | C2 | H2 | 178.8° | 180.0° |
| C1 | C | C5 | H13 | 179.0° | 180.0° |
| C3 | C4 | C5 | C | 0.0° | 0.1° |
| C3 | C4 | C5 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 177.8° | 180.0° |
| C4 | C3 | C6 | H10 | 52.7° | 30.0° |
| C4 | C3 | C6 | H11 | 172.9° | 150.0° |
| C3 | C4 | C5 | H13 | 180.0° | 180.0° |
| C | C5 | C4 | H13 | 180.0° | 179.9° |
| C5 | C | C1 | H1 | 179.6° | 179.7° |
| C | C5 | C4 | H12 | 180.0° | 180.0° |
| C4 | C5 | C | H14 | 179.0° | 179.7° |
| H1 | C1 | C2 | H2 | 1.2° | 0.2° |
| H1 | C1 | C | H14 | 0.4° | 0.1° |
| H3 | C10 | C11 | H4 | 44.4° | 144.7° |
| H3 | C10 | C11 | H5 | 78.4° | 22.7° |
| H3 | C10 | C13 | H8 | 87.7° | 37.4° |
| H3 | C10 | C13 | H9 | 34.6° | 160.4° |
| H3 | C10 | N3 | H16 | 94.4° | 145.7° |
| H4 | C11 | C12 | H6 | 40.4° | 0.7° |
| H4 | C11 | C12 | H7 | 162.4° | 120.5° |
| H5 | C11 | C12 | H6 | 82.4° | 122.9° |
| H5 | C11 | C12 | H7 | 39.6° | 1.6° |
| H12 | C4 | C5 | H13 | 0.0° | 0.0° |
| H13 | C5 | C | H14 | 1.0° | 0.4° |
