R0C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | N2 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C9 | doub | 1.30Å | 1.30Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.43Å | 1.41Å | |
| C1 | C8 | sing | 1.51Å | 1.52Å | |
| N | C9 | sing | 1.39Å | 1.38Å | |
| N | C8 | sing | 1.35Å | 1.36Å | |
| O | C | sing | 1.43Å | 1.42Å | |
| N2 | C10 | doub | 1.30Å | 1.30Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | O1 | doub | 1.21Å | 1.23Å | |
| C10 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | N3 | sing | 1.39Å | 1.33Å | |
| C14 | C11 | sing | 1.54Å | 1.54Å | |
| C14 | N4 | sing | 1.49Å | 1.46Å | |
| C11 | N3 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | sing | 1.54Å | 1.51Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| N4 | C13 | sing | 1.49Å | 1.46Å | |
| N4 | C15 | sing | 1.39Å | 1.36Å | |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| N6 | N5 | sing | 1.28Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C4 | C3 | H2 | 119.7° | 120.0° |
| C3 | C4 | H14 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | H13 | 120.1° | 120.0° |
| C5 | C4 | H14 | 119.9° | 120.1° |
| C3 | C2 | C1 | 120.5° | 120.0° |
| C3 | C2 | C7 | 118.6° | 120.0° |
| C2 | C3 | H2 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H12 | 120.0° | 120.0° |
| C6 | C5 | H13 | 120.1° | 120.0° |
| N2 | N1 | C9 | 112.0° | 115.6° |
| N1 | N2 | C10 | 111.9° | 115.6° |
| N1 | C9 | N | 120.6° | 125.4° |
| N1 | C9 | S | 115.0° | 109.2° |
| C1 | C2 | C7 | 120.8° | 120.0° |
| C2 | C1 | O | 112.0° | 109.5° |
| C2 | C1 | C8 | 110.7° | 109.5° |
| C2 | C1 | H1 | 106.3° | 109.5° |
| C2 | C7 | C6 | 120.6° | 120.0° |
| C2 | C7 | H3 | 119.7° | 120.0° |
| O | C1 | C8 | 113.6° | 109.4° |
| C1 | O | C | 113.0° | 114.0° |
| O | C1 | H1 | 107.5° | 109.5° |
| C1 | C8 | N | 115.0° | 120.0° |
| C1 | C8 | O1 | 120.8° | 120.0° |
| C8 | C1 | H1 | 106.1° | 109.4° |
| C9 | N | C8 | 126.3° | 120.0° |
| N | C9 | S | 124.4° | 125.4° |
| C9 | N | H18 | 116.9° | 120.0° |
| N | C8 | O1 | 124.1° | 120.0° |
| C8 | N | H18 | 116.9° | 120.0° |
| O | C | H15 | 109.5° | 109.5° |
| O | C | H16 | 109.5° | 109.5° |
| O | C | H17 | 109.5° | 109.4° |
| N2 | C10 | S | 115.1° | 109.2° |
| N2 | C10 | N3 | 123.4° | 125.4° |
| C9 | S | C10 | 86.0° | 90.4° |
| C6 | C7 | H3 | 119.7° | 120.0° |
| C7 | C6 | H12 | 119.9° | 120.0° |
| S | C10 | N3 | 121.5° | 125.4° |
| C10 | N3 | C11 | 118.9° | 120.0° |
| C10 | N3 | H19 | 107.1° | 120.0° |
| C11 | C14 | N4 | 102.7° | 104.6° |
| C14 | C11 | N3 | 112.6° | 110.3° |
| C14 | C11 | C12 | 107.0° | 105.0° |
| C14 | C11 | H4 | 107.9° | 110.4° |
| C11 | C14 | H9 | 111.1° | 110.5° |
| C11 | C14 | H10 | 111.1° | 110.4° |
| C14 | N4 | C13 | 109.3° | 104.2° |
| C14 | N4 | C15 | 123.2° | 111.0° |
| N4 | C14 | H9 | 111.2° | 110.4° |
| N4 | C14 | H10 | 111.2° | 110.4° |
| N3 | C11 | C12 | 111.9° | 110.3° |
| N3 | C11 | H4 | 109.0° | 110.3° |
| C11 | N3 | H19 | 107.0° | 120.0° |
| C11 | C12 | C13 | 105.9° | 105.1° |
| C12 | C11 | H4 | 108.2° | 110.3° |
| C11 | C12 | H5 | 110.4° | 110.3° |
| C11 | C12 | H6 | 110.4° | 110.3° |
| C17 | C16 | C15 | 117.0° | 117.9° |
| C16 | C17 | C18 | 118.1° | 118.0° |
| C17 | C16 | H11 | 121.5° | 121.0° |
| C16 | C17 | H21 | 120.9° | 121.0° |
| C16 | C15 | N4 | 121.5° | 120.1° |
| C16 | C15 | N6 | 122.9° | 119.7° |
| C15 | C16 | H11 | 121.5° | 121.0° |
| C12 | C13 | N4 | 103.7° | 104.6° |
| C13 | C12 | H5 | 110.3° | 110.3° |
| C13 | C12 | H6 | 110.3° | 110.4° |
| C12 | C13 | H7 | 110.9° | 110.4° |
| C12 | C13 | H8 | 110.9° | 110.4° |
| C13 | N4 | C15 | 122.4° | 111.0° |
| N4 | C13 | H7 | 110.9° | 110.4° |
| N4 | C13 | H8 | 110.9° | 110.5° |
| N4 | C15 | N6 | 115.5° | 120.2° |
| C17 | C18 | N5 | 122.8° | 120.0° |
| C17 | C18 | H20 | 118.6° | 120.0° |
| C18 | C17 | H21 | 120.9° | 120.9° |
| C15 | N6 | N5 | 119.8° | 122.1° |
| C18 | N5 | N6 | 119.3° | 122.2° |
| N5 | C18 | H20 | 118.6° | 120.0° |
| H5 | C12 | H6 | 109.5° | 110.4° |
| H7 | C13 | H8 | 109.5° | 110.3° |
| H9 | C14 | H10 | 109.5° | 110.4° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H14 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C7 | 0.9° | 0.2° |
| C3 | C4 | C5 | H13 | 179.7° | 179.9° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C4 | C5 | C6 | H13 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.2° | 0.2° |
| C5 | C4 | C3 | H2 | 179.3° | 179.9° |
| C4 | C5 | C6 | H12 | 179.8° | 179.8° |
| C3 | C2 | C1 | C7 | 178.9° | 179.8° |
| C3 | C2 | C1 | O | 147.2° | 40.2° |
| C3 | C2 | C1 | C8 | 84.8° | 79.8° |
| C3 | C2 | C7 | C6 | 0.8° | 0.2° |
| C3 | C2 | C1 | H1 | 30.1° | 160.3° |
| C3 | C2 | C7 | H3 | 179.2° | 179.8° |
| C2 | C3 | C4 | H14 | 179.3° | 180.0° |
| C5 | C6 | C7 | C2 | 0.4° | 0.0° |
| C5 | C6 | C7 | H12 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 179.5° | 180.0° |
| C6 | C5 | C4 | H14 | 179.6° | 179.8° |
| N2 | N1 | C9 | N | 179.5° | 179.7° |
| N2 | N1 | C9 | S | 0.4° | 0.0° |
| N1 | N2 | C10 | S | 0.8° | 0.6° |
| N1 | N2 | C10 | N3 | 178.8° | 179.9° |
| N1 | C9 | N | S | 179.1° | 179.7° |
| N1 | C9 | N | C8 | 179.8° | 0.3° |
| C9 | N1 | N2 | C10 | 0.8° | 0.4° |
| N1 | C9 | S | C10 | 0.1° | 0.3° |
| N1 | C9 | N | H18 | 0.2° | 179.7° |
| C2 | C1 | O | C8 | 126.4° | 120.0° |
| C2 | C1 | O | H1 | 116.5° | 120.1° |
| C2 | C1 | C8 | H1 | 115.0° | 120.0° |
| C2 | C1 | C8 | N | 103.7° | 65.0° |
| C2 | C1 | O | C | 46.2° | 150.0° |
| C1 | C2 | C7 | C6 | 179.7° | 180.0° |
| C2 | C1 | C8 | O1 | 73.7° | 114.9° |
| C1 | C2 | C3 | H2 | 0.2° | 0.1° |
| C1 | C2 | C7 | H3 | 0.3° | 0.1° |
| C7 | C2 | C1 | O | 33.9° | 140.0° |
| C7 | C2 | C1 | C8 | 94.1° | 100.0° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C2 | C1 | H1 | 151.0° | 19.9° |
| C7 | C2 | C3 | H2 | 179.1° | 179.7° |
| C2 | C7 | C6 | H12 | 179.6° | 180.0° |
| O | C1 | C8 | H1 | 117.9° | 120.0° |
| O | C1 | C8 | N | 129.2° | 175.0° |
| O | C1 | C8 | O1 | 53.5° | 5.0° |
| C1 | O | C | H15 | 180.0° | 60.0° |
| C1 | O | C | H16 | 60.0° | 60.0° |
| C1 | O | C | H17 | 60.0° | 179.9° |
| C1 | C8 | N | C9 | 174.6° | 180.0° |
| C1 | C8 | N | O1 | 177.2° | 179.9° |
| C8 | C1 | O | C | 80.2° | 90.0° |
| C1 | C8 | N | H18 | 5.4° | 0.1° |
| C9 | N | C8 | H18 | 180.0° | 180.0° |
| C9 | N | C8 | O1 | 2.6° | 0.1° |
| N | C9 | S | C10 | 179.1° | 180.0° |
| C8 | N | C9 | S | 1.2° | 180.0° |
| N | C8 | C1 | H1 | 11.3° | 55.0° |
| C | O | C1 | H1 | 162.6° | 29.9° |
| O | C | H15 | H16 | 120.0° | 120.0° |
| O | C | H15 | H17 | 120.0° | 119.9° |
| O | C | H16 | H17 | 120.0° | 119.9° |
| N2 | C10 | S | C9 | 0.5° | 0.5° |
| N2 | C10 | S | N3 | 178.0° | 179.5° |
| N2 | C10 | N3 | C11 | 18.2° | 0.6° |
| N2 | C10 | N3 | H19 | 139.5° | 179.4° |
| C9 | S | C10 | N3 | 178.5° | 180.0° |
| S | C9 | N | H18 | 178.8° | 0.0° |
| C7 | C6 | C5 | H13 | 179.8° | 179.9° |
| O1 | C8 | C1 | H1 | 171.3° | 125.0° |
| O1 | C8 | N | H18 | 177.4° | 180.0° |
| S | C10 | N3 | C11 | 159.7° | 180.0° |
| S | C10 | N3 | H19 | 38.3° | 0.1° |
| C10 | N3 | C11 | C14 | 85.4° | 157.9° |
| C10 | N3 | C11 | H19 | 121.4° | 179.9° |
| C10 | N3 | C11 | C12 | 153.9° | 86.5° |
| C10 | N3 | C11 | H4 | 34.2° | 35.6° |
| C11 | C14 | N4 | H9 | 118.9° | 118.9° |
| C11 | C14 | N4 | H10 | 118.9° | 118.8° |
| C14 | C11 | N3 | C12 | 120.6° | 115.6° |
| C14 | C11 | N3 | H4 | 119.7° | 122.3° |
| C14 | C11 | C12 | H4 | 116.0° | 118.9° |
| C14 | C11 | C12 | C13 | 1.7° | 0.0° |
| C11 | C14 | N4 | C13 | 32.8° | 39.5° |
| C11 | C14 | N4 | C15 | 172.0° | 159.0° |
| C14 | C11 | C12 | H5 | 117.7° | 118.9° |
| C14 | C11 | C12 | H6 | 121.1° | 118.9° |
| C11 | C14 | H9 | H10 | 123.1° | 122.4° |
| C14 | C11 | N3 | H19 | 35.9° | 22.1° |
| N4 | C14 | C11 | N3 | 105.4° | 95.0° |
| N4 | C14 | C11 | C12 | 18.1° | 23.9° |
| C14 | N4 | C15 | C16 | 24.2° | 180.0° |
| C14 | N4 | C13 | C12 | 34.3° | 39.5° |
| C14 | N4 | C13 | C15 | 155.4° | 119.5° |
| C14 | N4 | C15 | N6 | 155.8° | 0.1° |
| N4 | C14 | C11 | H4 | 134.3° | 142.7° |
| C14 | N4 | C13 | H7 | 153.3° | 158.3° |
| C14 | N4 | C13 | H8 | 84.8° | 79.4° |
| N4 | C14 | H9 | H10 | 123.2° | 122.4° |
| N3 | C11 | C12 | H4 | 120.1° | 122.2° |
| N3 | C11 | C12 | C13 | 125.6° | 118.9° |
| N3 | C11 | C12 | H5 | 6.1° | 0.0° |
| N3 | C11 | C12 | H6 | 115.0° | 122.2° |
| N3 | C11 | C14 | H9 | 135.7° | 146.2° |
| N3 | C11 | C14 | H10 | 13.5° | 23.8° |
| C11 | C12 | C13 | H5 | 119.4° | 118.9° |
| C11 | C12 | C13 | H6 | 119.5° | 118.9° |
| C11 | C12 | C13 | N4 | 20.9° | 23.9° |
| C11 | C12 | H5 | H6 | 121.7° | 122.2° |
| C11 | C12 | C13 | H7 | 139.9° | 142.6° |
| C11 | C12 | C13 | H8 | 98.2° | 95.1° |
| C12 | C11 | C14 | H9 | 100.9° | 94.9° |
| C12 | C11 | C14 | H10 | 137.0° | 142.7° |
| C12 | C11 | N3 | H19 | 84.7° | 93.5° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | N4 | 179.8° | 180.0° |
| C16 | C17 | C18 | H21 | 180.0° | 179.9° |
| C17 | C16 | C15 | N6 | 0.2° | 0.1° |
| C16 | C17 | C18 | N5 | 0.8° | 0.1° |
| C16 | C17 | C18 | H20 | 179.2° | 180.0° |
| C16 | C15 | N4 | C13 | 127.8° | 64.7° |
| C16 | C15 | N4 | N6 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C16 | C15 | N6 | N5 | 0.2° | 0.1° |
| C15 | C16 | C17 | H21 | 179.4° | 180.0° |
| C12 | C13 | N4 | H7 | 119.0° | 118.8° |
| C12 | C13 | N4 | H8 | 119.1° | 118.9° |
| C12 | C13 | N4 | C15 | 170.3° | 159.0° |
| C13 | C12 | C11 | H4 | 114.3° | 119.0° |
| C13 | C12 | H5 | H6 | 121.6° | 122.2° |
| C12 | C13 | H7 | H8 | 122.7° | 122.3° |
| C13 | N4 | C15 | N6 | 52.2° | 115.4° |
| N4 | C13 | C12 | H5 | 98.6° | 95.0° |
| N4 | C13 | C12 | H6 | 140.3° | 142.8° |
| N4 | C13 | H7 | H8 | 122.7° | 122.5° |
| C13 | N4 | C14 | H9 | 86.1° | 79.3° |
| C13 | N4 | C14 | H10 | 151.7° | 158.3° |
| N4 | C15 | N6 | N5 | 179.8° | 180.0° |
| C15 | N4 | C13 | H7 | 51.2° | 82.2° |
| C15 | N4 | C13 | H8 | 70.7° | 40.1° |
| C15 | N4 | C14 | H9 | 69.1° | 40.2° |
| C15 | N4 | C14 | H10 | 53.1° | 82.2° |
| N4 | C15 | C16 | H11 | 0.2° | 0.0° |
| C17 | C18 | N5 | H20 | 180.0° | 179.9° |
| C17 | C18 | N5 | N6 | 0.4° | 0.1° |
| C18 | C17 | C16 | H11 | 179.4° | 179.9° |
| C15 | N6 | N5 | C18 | 0.1° | 0.1° |
| N6 | C15 | C16 | H11 | 179.8° | 179.9° |
| N5 | C18 | C17 | H21 | 179.2° | 180.0° |
| N6 | N5 | C18 | H20 | 179.6° | 180.0° |
| H2 | C3 | C4 | H14 | 0.7° | 0.1° |
| H3 | C7 | C6 | H12 | 0.5° | 0.0° |
| H4 | C11 | C12 | H5 | 126.3° | 122.2° |
| H4 | C11 | C12 | H6 | 5.1° | 0.0° |
| H4 | C11 | C14 | H9 | 15.4° | 23.9° |
| H4 | C11 | C14 | H10 | 106.7° | 98.5° |
| H4 | C11 | N3 | H19 | 155.6° | 144.4° |
| H5 | C12 | C13 | H7 | 20.5° | 23.8° |
| H5 | C12 | C13 | H8 | 142.4° | 146.0° |
| H6 | C12 | C13 | H7 | 100.6° | 98.5° |
| H6 | C12 | C13 | H8 | 21.3° | 23.8° |
| H11 | C16 | C17 | H21 | 0.6° | 0.0° |
| H12 | C6 | C5 | H13 | 0.2° | 0.1° |
| H13 | C5 | C4 | H14 | 0.3° | 0.1° |
| H15 | C | H16 | H17 | 120.0° | 120.1° |
| H20 | C18 | C17 | H21 | 0.8° | 0.1° |
