CES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O15 | sing | 0.00Å | 1.43Å | Aromatic |
| C14 | C19 | doub | 0.00Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 0.00Å | 1.50Å | |
| O15 | C16 | sing | 0.00Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 0.00Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 0.00Å | 1.10Å | |
| C17 | C19 | sing | 0.00Å | 1.33Å | Aromatic |
| C17 | H17 | sing | 0.00Å | 1.10Å | |
| C19 | H19 | sing | 0.00Å | 1.10Å | |
| C18 | O17 | sing | 0.00Å | 1.42Å | |
| C18 | H183 | sing | 0.00Å | 1.11Å | |
| C18 | H182 | sing | 0.00Å | 1.11Å | |
| C18 | H181 | sing | 0.00Å | 1.11Å | |
| O17 | N16 | sing | 0.00Å | 1.44Å | |
| N16 | C13 | doub | 0.00Å | 1.35Å | |
| C13 | C11 | sing | 0.00Å | 1.46Å | |
| C4' | O4A | sing | 0.00Å | 1.25Å | |
| C4' | O4B | doub | 0.00Å | 1.26Å | |
| C4' | C4 | sing | 0.00Å | 1.59Å | |
| O4A | H4O | sing | 0.00Å | 0.95Å | |
| O9 | C8 | doub | 0.00Å | 1.23Å | |
| C8 | C7 | sing | 0.00Å | 1.52Å | |
| C8 | O9A | sing | 0.00Å | 1.41Å | |
| C3' | C3 | sing | 0.00Å | 1.35Å | |
| C3' | H3'3 | sing | 0.00Å | 1.11Å | |
| C3' | H3'2 | sing | 0.00Å | 1.12Å | |
| C3' | H3'1 | sing | 0.00Å | 1.11Å | |
| C3 | C2 | sing | 0.00Å | 1.41Å | |
| C3 | C4 | doub | 0.00Å | 1.50Å | |
| C2 | S1 | sing | 0.00Å | 1.77Å | |
| C2 | H21 | sing | 0.00Å | 1.11Å | |
| C2 | H22 | sing | 0.00Å | 1.12Å | |
| S1 | C6 | sing | 0.00Å | 1.79Å | |
| C6 | N5 | sing | 0.00Å | 1.51Å | |
| C6 | C7 | sing | 0.00Å | 1.61Å | |
| C6 | H6 | sing | 0.00Å | 1.12Å | |
| N5 | C4 | sing | 0.00Å | 1.38Å | |
| N5 | HN5 | sing | 0.00Å | 1.02Å | |
| C7 | N10 | sing | 0.00Å | 1.51Å | |
| C7 | H7 | sing | 0.00Å | 1.12Å | |
| N10 | C11 | sing | 0.00Å | 1.36Å | |
| N10 | H10 | sing | 0.00Å | 1.02Å | |
| C11 | O12 | doub | 0.00Å | 1.24Å | |
| O9A | HO9 | sing | 0.00Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | C19 | 105.5° | 90.0° |
| O15 | C14 | C13 | 124.6° | 90.0° |
| C14 | O15 | C16 | 99.3° | 90.0° |
| C19 | C14 | C13 | 129.9° | 90.0° |
| C14 | C19 | C17 | 118.0° | 90.0° |
| C14 | C19 | H19 | 123.1° | 90.0° |
| C14 | C13 | N16 | 109.6° | 90.0° |
| C14 | C13 | C11 | 122.9° | 90.0° |
| O15 | C16 | C17 | 120.6° | 90.0° |
| O15 | C16 | H16 | 119.5° | 90.0° |
| C17 | C16 | H16 | 119.9° | 90.0° |
| C16 | C17 | C19 | 96.5° | 90.0° |
| C16 | C17 | H17 | 133.2° | 90.0° |
| C19 | C17 | H17 | 130.3° | 90.0° |
| C17 | C19 | H19 | 118.9° | 90.0° |
| O17 | C18 | H183 | 105.9° | 90.0° |
| O17 | C18 | H182 | 113.5° | 90.0° |
| O17 | C18 | H181 | 113.5° | 90.0° |
| C18 | O17 | N16 | 105.9° | 90.0° |
| H183 | C18 | H182 | 113.6° | 90.0° |
| H183 | C18 | H181 | 113.6° | 90.0° |
| H182 | C18 | H181 | 97.0° | 90.0° |
| O17 | N16 | C13 | 116.5° | 90.0° |
| N16 | C13 | C11 | 127.5° | 90.0° |
| C13 | C11 | N10 | 115.5° | 90.0° |
| C13 | C11 | O12 | 123.7° | 90.0° |
| O4A | C4' | O4B | 123.0° | 90.0° |
| O4A | C4' | C4 | 118.0° | 90.0° |
| C4' | O4A | H4O | 123.0° | 90.0° |
| O4B | C4' | C4 | 119.1° | 90.0° |
| C4' | C4 | C3 | 125.3° | 90.0° |
| C4' | C4 | N5 | 117.6° | 90.0° |
| O9 | C8 | C7 | 121.3° | 90.0° |
| O9 | C8 | O9A | 122.1° | 90.0° |
| C7 | C8 | O9A | 111.4° | 90.0° |
| C8 | C7 | C6 | 108.2° | 90.0° |
| C8 | C7 | N10 | 113.0° | 90.0° |
| C8 | C7 | H7 | 109.2° | 90.0° |
| C8 | O9A | HO9 | 122.1° | 90.0° |
| C3 | C3' | H3'3 | 120.9° | 90.0° |
| C3 | C3' | H3'2 | 108.1° | 90.0° |
| C3 | C3' | H3'1 | 108.1° | 90.0° |
| C3' | C3 | C2 | 120.9° | 90.0° |
| C3' | C3 | C4 | 120.1° | 90.0° |
| H3'3 | C3' | H3'2 | 108.2° | 90.0° |
| H3'3 | C3' | H3'1 | 108.2° | 90.0° |
| H3'2 | C3' | H3'1 | 101.8° | 90.0° |
| C2 | C3 | C4 | 119.0° | 90.0° |
| C3 | C2 | S1 | 119.1° | 90.0° |
| C3 | C2 | H21 | 108.8° | 90.0° |
| C3 | C2 | H22 | 108.8° | 90.0° |
| C3 | C4 | N5 | 117.1° | 90.0° |
| S1 | C2 | H21 | 108.8° | 90.0° |
| S1 | C2 | H22 | 108.7° | 90.0° |
| C2 | S1 | C6 | 96.2° | 90.0° |
| H21 | C2 | H22 | 101.3° | 90.0° |
| S1 | C6 | N5 | 114.9° | 90.0° |
| S1 | C6 | C7 | 110.2° | 90.0° |
| S1 | C6 | H6 | 106.1° | 90.0° |
| N5 | C6 | C7 | 112.1° | 90.0° |
| N5 | C6 | H6 | 103.8° | 90.0° |
| C6 | N5 | C4 | 128.2° | 90.0° |
| C6 | N5 | HN5 | 105.7° | 90.0° |
| C7 | C6 | H6 | 109.2° | 90.0° |
| C6 | C7 | N10 | 112.7° | 90.0° |
| C6 | C7 | H7 | 109.5° | 90.0° |
| C4 | N5 | HN5 | 105.6° | 90.0° |
| N10 | C7 | H7 | 104.3° | 90.0° |
| C7 | N10 | C11 | 120.7° | 90.0° |
| C7 | N10 | H10 | 124.9° | 90.0° |
| C11 | N10 | H10 | 114.4° | 90.0° |
| N10 | C11 | O12 | 120.8° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | C19 | C13 | 179.1° | 90.0° |
| C14 | O15 | C16 | C17 | 0.1° | 90.0° |
| C14 | O15 | C16 | H16 | 180.0° | 90.0° |
| O15 | C14 | C19 | C17 | 1.4° | 90.0° |
| O15 | C14 | C19 | H19 | 178.6° | 90.0° |
| O15 | C14 | C13 | N16 | 29.2° | 90.0° |
| O15 | C14 | C13 | C11 | 152.0° | 90.0° |
| C19 | C14 | O15 | C16 | 0.8° | 90.0° |
| C14 | C19 | C17 | C16 | 1.3° | 90.0° |
| C14 | C19 | C17 | H19 | 180.0° | 90.0° |
| C14 | C19 | C17 | H17 | 178.8° | 90.0° |
| C19 | C14 | C13 | N16 | 149.7° | 90.0° |
| C19 | C14 | C13 | C11 | 29.1° | 90.0° |
| C13 | C14 | O15 | C16 | 178.4° | 90.0° |
| C13 | C14 | C19 | C17 | 177.6° | 90.0° |
| C13 | C14 | C19 | H19 | 2.4° | 90.0° |
| C14 | C13 | N16 | O17 | 168.2° | 90.0° |
| C14 | C13 | N16 | C11 | 178.7° | 90.0° |
| C14 | C13 | C11 | N10 | 178.0° | 90.0° |
| C14 | C13 | C11 | O12 | 1.2° | 90.0° |
| O15 | C16 | C17 | H16 | 179.9° | 90.0° |
| O15 | C16 | C17 | C19 | 0.7° | 90.0° |
| O15 | C16 | C17 | H17 | 179.3° | 90.0° |
| C16 | C17 | C19 | H17 | 180.0° | 90.0° |
| C16 | C17 | C19 | H19 | 178.7° | 90.0° |
| H16 | C16 | C17 | C19 | 179.2° | 90.0° |
| H16 | C16 | C17 | H17 | 0.7° | 90.0° |
| H17 | C17 | C19 | H19 | 1.2° | 90.0° |
| O17 | C18 | H183 | H182 | 125.2° | 90.0° |
| O17 | C18 | H183 | H181 | 125.2° | 90.0° |
| O17 | C18 | H182 | H181 | 119.4° | 90.0° |
| C18 | O17 | N16 | C13 | 161.9° | 90.0° |
| H183 | C18 | H182 | H181 | 119.5° | 90.0° |
| H183 | C18 | O17 | N16 | 180.0° | 90.0° |
| H182 | C18 | O17 | N16 | 54.7° | 90.0° |
| H181 | C18 | O17 | N16 | 54.7° | 90.0° |
| O17 | N16 | C13 | C11 | 13.1° | 90.0° |
| N16 | C13 | C11 | N10 | 0.5° | 90.0° |
| N16 | C13 | C11 | O12 | 179.8° | 90.0° |
| C13 | C11 | N10 | C7 | 164.0° | 90.0° |
| C13 | C11 | N10 | O12 | 179.3° | 90.0° |
| C13 | C11 | N10 | H10 | 16.0° | 90.0° |
| O4A | C4' | O4B | C4 | 179.2° | 90.0° |
| O4A | C4' | C4 | C3 | 127.7° | 90.0° |
| O4A | C4' | C4 | N5 | 48.6° | 90.0° |
| O4B | C4' | O4A | H4O | 179.9° | 90.0° |
| O4B | C4' | C4 | C3 | 51.6° | 90.0° |
| O4B | C4' | C4 | N5 | 132.2° | 90.0° |
| C4 | C4' | O4A | H4O | 0.8° | 90.0° |
| C4' | C4 | C3 | C3' | 0.3° | 90.0° |
| C4' | C4 | C3 | C2 | 179.9° | 90.0° |
| C4' | C4 | C3 | N5 | 176.2° | 90.0° |
| C4' | C4 | N5 | C6 | 159.6° | 90.0° |
| C4' | C4 | N5 | HN5 | 75.1° | 90.0° |
| O9 | C8 | C7 | O9A | 154.8° | 90.0° |
| O9 | C8 | C7 | C6 | 79.2° | 90.0° |
| O9 | C8 | C7 | N10 | 46.2° | 90.0° |
| O9 | C8 | C7 | H7 | 161.8° | 90.0° |
| O9 | C8 | O9A | HO9 | 180.0° | 90.0° |
| C8 | C7 | C6 | S1 | 127.7° | 90.0° |
| C8 | C7 | C6 | N5 | 1.6° | 90.0° |
| C8 | C7 | C6 | N10 | 125.6° | 90.0° |
| C8 | C7 | C6 | H7 | 118.8° | 90.0° |
| C8 | C7 | C6 | H6 | 116.1° | 90.0° |
| C8 | C7 | N10 | H7 | 118.4° | 90.0° |
| C8 | C7 | N10 | C11 | 57.0° | 90.0° |
| C8 | C7 | N10 | H10 | 123.0° | 90.0° |
| C7 | C8 | O9A | HO9 | 25.5° | 90.0° |
| O9A | C8 | C7 | C6 | 75.6° | 90.0° |
| O9A | C8 | C7 | N10 | 159.0° | 90.0° |
| O9A | C8 | C7 | H7 | 43.4° | 90.0° |
| C3 | C3' | H3'3 | H3'2 | 125.2° | 90.0° |
| C3 | C3' | H3'3 | H3'1 | 125.3° | 90.0° |
| C3 | C3' | H3'2 | H3'1 | 113.7° | 90.0° |
| C3' | C3 | C2 | C4 | 179.6° | 90.0° |
| C3' | C3 | C2 | S1 | 139.9° | 90.0° |
| C3' | C3 | C2 | H21 | 14.6° | 90.0° |
| C3' | C3 | C2 | H22 | 94.8° | 90.0° |
| C3' | C3 | C4 | N5 | 175.9° | 90.0° |
| H3'3 | C3' | H3'2 | H3'1 | 113.8° | 90.0° |
| H3'3 | C3' | C3 | C2 | 180.0° | 90.0° |
| H3'3 | C3' | C3 | C4 | 0.4° | 90.0° |
| H3'2 | C3' | C3 | C2 | 54.7° | 90.0° |
| H3'2 | C3' | C3 | C4 | 124.9° | 90.0° |
| H3'1 | C3' | C3 | C2 | 54.7° | 90.0° |
| H3'1 | C3' | C3 | C4 | 125.6° | 90.0° |
| C3 | C2 | S1 | H21 | 125.3° | 90.0° |
| C3 | C2 | S1 | H22 | 125.3° | 90.0° |
| C3 | C2 | H21 | H22 | 114.5° | 90.0° |
| C3 | C2 | S1 | C6 | 55.7° | 90.0° |
| C2 | C3 | C4 | N5 | 3.7° | 90.0° |
| C4 | C3 | C2 | S1 | 40.5° | 90.0° |
| C4 | C3 | C2 | H21 | 165.8° | 90.0° |
| C4 | C3 | C2 | H22 | 84.8° | 90.0° |
| C3 | C4 | N5 | C6 | 23.8° | 90.0° |
| C3 | C4 | N5 | HN5 | 101.5° | 90.0° |
| S1 | C2 | H21 | H22 | 114.4° | 90.0° |
| C2 | S1 | C6 | N5 | 34.9° | 90.0° |
| C2 | S1 | C6 | C7 | 162.7° | 90.0° |
| C2 | S1 | C6 | H6 | 79.2° | 90.0° |
| H21 | C2 | S1 | C6 | 179.0° | 90.0° |
| H22 | C2 | S1 | C6 | 69.6° | 90.0° |
| S1 | C6 | N5 | C7 | 126.8° | 90.0° |
| S1 | C6 | N5 | H6 | 115.4° | 90.0° |
| S1 | C6 | C7 | H6 | 116.2° | 90.0° |
| S1 | C6 | N5 | C4 | 1.7° | 90.0° |
| S1 | C6 | N5 | HN5 | 127.0° | 90.0° |
| S1 | C6 | C7 | N10 | 2.1° | 90.0° |
| S1 | C6 | C7 | H7 | 113.4° | 90.0° |
| N5 | C6 | C7 | H6 | 114.5° | 90.0° |
| C6 | N5 | C4 | HN5 | 125.3° | 90.0° |
| N5 | C6 | C7 | N10 | 127.2° | 90.0° |
| N5 | C6 | C7 | H7 | 117.2° | 90.0° |
| C7 | C6 | N5 | C4 | 128.5° | 90.0° |
| C7 | C6 | N5 | HN5 | 106.2° | 90.0° |
| C6 | C7 | N10 | H7 | 118.6° | 90.0° |
| C6 | C7 | N10 | C11 | 180.0° | 90.0° |
| C6 | C7 | N10 | H10 | 0.0° | 90.0° |
| H6 | C6 | N5 | C4 | 113.7° | 90.0° |
| H6 | C6 | N5 | HN5 | 11.6° | 90.0° |
| H6 | C6 | C7 | N10 | 118.3° | 90.0° |
| H6 | C6 | C7 | H7 | 2.7° | 90.0° |
| C7 | N10 | C11 | H10 | 180.0° | 90.0° |
| C7 | N10 | C11 | O12 | 15.2° | 90.0° |
| H7 | C7 | N10 | C11 | 61.4° | 90.0° |
| H7 | C7 | N10 | H10 | 118.6° | 90.0° |
| H10 | N10 | C11 | O12 | 164.8° | 90.0° |






