CE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C17 | sing | 1.39Å | 1.43Å | |
| C17 | N19 | doub | 1.30Å | 1.30Å | Aromatic |
| C17 | S16 | sing | 1.76Å | 1.71Å | Aromatic |
| N19 | C14 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | O12 | sing | 1.43Å | 1.40Å | |
| N11 | O12 | sing | 1.42Å | 1.34Å | |
| N11 | C10 | doub | 1.30Å | 1.39Å | |
| C14 | C10 | sing | 1.48Å | 1.50Å | |
| C14 | C15 | doub | 1.35Å | 1.39Å | Aromatic |
| S16 | C15 | sing | 1.76Å | 1.69Å | Aromatic |
| C10 | C08 | sing | 1.48Å | 1.52Å | |
| O09 | C08 | doub | 1.21Å | 1.17Å | |
| C08 | N07 | sing | 1.35Å | 1.42Å | |
| N07 | C06 | sing | 1.47Å | 1.41Å | |
| S04 | C03 | sing | 1.82Å | 1.66Å | |
| S04 | C05 | sing | 1.82Å | 1.66Å | |
| C03 | C02 | sing | 1.52Å | 1.48Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C06 | C20 | sing | 1.51Å | 1.51Å | |
| C02 | C01 | doub | 1.33Å | 1.51Å | |
| C02 | C24 | sing | 1.47Å | 1.58Å | |
| C05 | N23 | sing | 1.45Å | 1.51Å | |
| O21 | C20 | doub | 1.21Å | 1.22Å | |
| C20 | O22 | sing | 1.34Å | 1.19Å | |
| N23 | C24 | doub | 1.28Å | 1.60Å | |
| C24 | C25 | sing | 1.49Å | 1.31Å | |
| O26 | C25 | doub | 1.21Å | 1.23Å | |
| C25 | O27 | sing | 1.35Å | 1.17Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| N07 | H14 | sing | 0.97Å | 1.00Å | |
| N18 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| O22 | H19 | sing | 0.97Å | 0.95Å | |
| O27 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C17 | N19 | 126.0° | 125.2° |
| N18 | C17 | S16 | 123.1° | 125.2° |
| C17 | N18 | H15 | 109.5° | 120.0° |
| C17 | N18 | H16 | 109.5° | 120.0° |
| N19 | C17 | S16 | 110.8° | 109.5° |
| C17 | N19 | C14 | 114.9° | 116.9° |
| C17 | S16 | C15 | 92.0° | 90.1° |
| N19 | C14 | C10 | 122.1° | 122.5° |
| N19 | C14 | C15 | 112.9° | 115.2° |
| C13 | O12 | N11 | 112.2° | 114.0° |
| O12 | C13 | H9 | 109.5° | 109.4° |
| O12 | C13 | H10 | 109.5° | 109.5° |
| O12 | C13 | H11 | 109.5° | 109.5° |
| O12 | N11 | C10 | 116.1° | 120.0° |
| N11 | C10 | C14 | 123.9° | 120.0° |
| N11 | C10 | C08 | 121.0° | 120.0° |
| C10 | C14 | C15 | 125.0° | 122.4° |
| C14 | C10 | C08 | 114.9° | 120.0° |
| C14 | C15 | S16 | 109.3° | 108.3° |
| C14 | C15 | H12 | 125.3° | 125.9° |
| S16 | C15 | H12 | 125.4° | 125.8° |
| C10 | C08 | O09 | 119.9° | 120.0° |
| C10 | C08 | N07 | 120.1° | 120.0° |
| O09 | C08 | N07 | 120.0° | 120.0° |
| C08 | N07 | C06 | 120.3° | 120.0° |
| C08 | N07 | H14 | 119.8° | 120.0° |
| N07 | C06 | C05 | 116.8° | 109.4° |
| N07 | C06 | C20 | 107.7° | 109.5° |
| N07 | C06 | H8 | 108.2° | 109.5° |
| C06 | N07 | H14 | 119.8° | 120.1° |
| C03 | S04 | C05 | 108.8° | 101.4° |
| S04 | C03 | C02 | 111.2° | 106.7° |
| S04 | C03 | H5 | 109.0° | 110.0° |
| S04 | C03 | H6 | 109.1° | 110.1° |
| S04 | C05 | C06 | 109.8° | 109.3° |
| S04 | C05 | N23 | 116.5° | 110.4° |
| S04 | C05 | H7 | 108.0° | 109.1° |
| C03 | C02 | C01 | 104.1° | 120.4° |
| C03 | C02 | C24 | 109.9° | 119.3° |
| C02 | C03 | H5 | 109.0° | 110.0° |
| C02 | C03 | H6 | 109.0° | 110.0° |
| C05 | C06 | C20 | 110.3° | 109.5° |
| C06 | C05 | N23 | 103.0° | 109.3° |
| C06 | C05 | H7 | 109.4° | 109.3° |
| C05 | C06 | H8 | 106.5° | 109.5° |
| C06 | C20 | O21 | 119.6° | 120.0° |
| C06 | C20 | O22 | 123.8° | 120.0° |
| C20 | C06 | H8 | 106.9° | 109.5° |
| C01 | C02 | C24 | 107.1° | 120.3° |
| C02 | C01 | H1 | 120.0° | 120.0° |
| C02 | C01 | H2 | 120.0° | 120.0° |
| C02 | C24 | N23 | 107.4° | 126.3° |
| C02 | C24 | C25 | 122.9° | 116.8° |
| C05 | N23 | C24 | 113.4° | 127.7° |
| N23 | C05 | H7 | 109.9° | 109.3° |
| O21 | C20 | O22 | 116.3° | 120.0° |
| C20 | O22 | H19 | 109.5° | 117.0° |
| N23 | C24 | C25 | 112.5° | 116.9° |
| C24 | C25 | O26 | 122.3° | 120.0° |
| C24 | C25 | O27 | 117.2° | 120.0° |
| O26 | C25 | O27 | 120.4° | 120.0° |
| C25 | O27 | H20 | 109.5° | 117.0° |
| H1 | C01 | H2 | 120.0° | 120.0° |
| H5 | C03 | H6 | 109.5° | 110.0° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H15 | N18 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C17 | N19 | S16 | 179.0° | 179.9° |
| N18 | C17 | N19 | C14 | 177.6° | 180.0° |
| N18 | C17 | S16 | C15 | 178.1° | 179.9° |
| C17 | N18 | H15 | H16 | 120.0° | 180.0° |
| C17 | N19 | C14 | C10 | 179.4° | 180.0° |
| C17 | N19 | C14 | C15 | 1.2° | 0.2° |
| N19 | C17 | S16 | C15 | 1.0° | 0.1° |
| N19 | C17 | N18 | H15 | 0.0° | 0.0° |
| N19 | C17 | N18 | H16 | 120.0° | 180.0° |
| S16 | C17 | N19 | C14 | 1.4° | 0.1° |
| C17 | S16 | C15 | C14 | 0.3° | 0.2° |
| C17 | S16 | C15 | H12 | 179.7° | 179.8° |
| S16 | C17 | N18 | H15 | 178.9° | 179.9° |
| S16 | C17 | N18 | H16 | 61.1° | 0.1° |
| N19 | C14 | C10 | N11 | 29.6° | 174.9° |
| N19 | C14 | C10 | C15 | 179.4° | 179.7° |
| N19 | C14 | C15 | S16 | 0.4° | 0.3° |
| N19 | C14 | C10 | C08 | 155.1° | 5.1° |
| N19 | C14 | C15 | H12 | 179.6° | 179.7° |
| C13 | O12 | N11 | C10 | 167.7° | 180.0° |
| O12 | C13 | H9 | H10 | 120.0° | 120.0° |
| O12 | C13 | H9 | H11 | 120.0° | 120.0° |
| O12 | C13 | H10 | H11 | 120.0° | 120.0° |
| O12 | N11 | C10 | C14 | 167.4° | 173.9° |
| O12 | N11 | C10 | C08 | 17.6° | 6.1° |
| N11 | O12 | C13 | H9 | 180.0° | 59.9° |
| N11 | O12 | C13 | H10 | 60.0° | 180.0° |
| N11 | O12 | C13 | H11 | 60.0° | 60.0° |
| N11 | C10 | C14 | C08 | 175.3° | 180.0° |
| N11 | C10 | C14 | C15 | 151.0° | 4.8° |
| N11 | C10 | C08 | O09 | 105.9° | 6.0° |
| N11 | C10 | C08 | N07 | 77.2° | 174.0° |
| C10 | C14 | C15 | S16 | 179.8° | 180.0° |
| C14 | C10 | C08 | O09 | 78.7° | 174.0° |
| C14 | C10 | C08 | N07 | 98.3° | 6.0° |
| C10 | C14 | C15 | H12 | 0.2° | 0.0° |
| C14 | C15 | S16 | H12 | 180.0° | 180.0° |
| C15 | C14 | C10 | C08 | 24.3° | 175.2° |
| C10 | C08 | O09 | N07 | 177.0° | 180.0° |
| C10 | C08 | N07 | C06 | 176.2° | 177.3° |
| C10 | C08 | N07 | H14 | 3.8° | 2.8° |
| O09 | C08 | N07 | C06 | 0.8° | 2.7° |
| O09 | C08 | N07 | H14 | 179.2° | 177.2° |
| C08 | N07 | C06 | H14 | 180.0° | 180.0° |
| C08 | N07 | C06 | C05 | 110.0° | 155.0° |
| C08 | N07 | C06 | C20 | 125.4° | 85.0° |
| C08 | N07 | C06 | H8 | 10.1° | 35.0° |
| N07 | C06 | C05 | S04 | 57.1° | 176.0° |
| N07 | C06 | C05 | C20 | 123.3° | 120.0° |
| N07 | C06 | C05 | H8 | 121.0° | 120.0° |
| N07 | C06 | C20 | H8 | 116.1° | 120.0° |
| N07 | C06 | C05 | N23 | 67.7° | 55.0° |
| N07 | C06 | C20 | O21 | 13.1° | 0.1° |
| N07 | C06 | C20 | O22 | 160.5° | 180.0° |
| N07 | C06 | C05 | H7 | 175.5° | 64.6° |
| S04 | C03 | C02 | H5 | 120.2° | 119.3° |
| S04 | C03 | C02 | H6 | 120.3° | 119.4° |
| C03 | S04 | C05 | C06 | 155.5° | 167.3° |
| S04 | C03 | C02 | C01 | 179.7° | 138.0° |
| S04 | C03 | C02 | C24 | 65.9° | 42.3° |
| C03 | S04 | C05 | N23 | 38.9° | 47.0° |
| S04 | C03 | H5 | H6 | 119.2° | 121.4° |
| C03 | S04 | C05 | H7 | 85.3° | 73.1° |
| C05 | S04 | C03 | C02 | 49.0° | 55.5° |
| S04 | C05 | C06 | N23 | 124.8° | 121.0° |
| S04 | C05 | C06 | H7 | 118.4° | 119.4° |
| S04 | C05 | C06 | C20 | 179.6° | 64.1° |
| S04 | C05 | N23 | H7 | 123.3° | 120.0° |
| S04 | C05 | N23 | C24 | 44.6° | 22.9° |
| C05 | S04 | C03 | H5 | 71.2° | 174.8° |
| C05 | S04 | C03 | H6 | 169.3° | 63.8° |
| S04 | C05 | C06 | H8 | 63.9° | 55.9° |
| C03 | C02 | C01 | C24 | 116.4° | 179.7° |
| C03 | C02 | C24 | N23 | 67.9° | 12.7° |
| C03 | C02 | C24 | C25 | 159.1° | 167.3° |
| C03 | C02 | C01 | H1 | 116.4° | 170.3° |
| C03 | C02 | C01 | H2 | 63.6° | 9.9° |
| C02 | C03 | H5 | H6 | 119.2° | 121.3° |
| C05 | C06 | C20 | H8 | 115.5° | 120.0° |
| C06 | C05 | N23 | H7 | 116.5° | 119.7° |
| C05 | C06 | C20 | O21 | 141.6° | 120.0° |
| C05 | C06 | C20 | O22 | 32.0° | 60.0° |
| C06 | C05 | N23 | C24 | 164.9° | 143.2° |
| C05 | C06 | N07 | H14 | 70.0° | 25.0° |
| C20 | C06 | C05 | N23 | 55.6° | 175.0° |
| C06 | C20 | O21 | O22 | 174.1° | 179.9° |
| C20 | C06 | C05 | H7 | 61.2° | 55.3° |
| C20 | C06 | N07 | H14 | 54.6° | 95.0° |
| C06 | C20 | O22 | H19 | 173.8° | 180.0° |
| C01 | C02 | C24 | N23 | 179.6° | 167.5° |
| C01 | C02 | C24 | C25 | 46.7° | 12.4° |
| C02 | C01 | H1 | H2 | 180.0° | 179.8° |
| C01 | C02 | C03 | H5 | 60.1° | 18.7° |
| C01 | C02 | C03 | H6 | 59.4° | 102.6° |
| C02 | C24 | N23 | C05 | 56.1° | 1.1° |
| C02 | C24 | N23 | C25 | 138.3° | 180.0° |
| C02 | C24 | C25 | O26 | 27.8° | 6.6° |
| C02 | C24 | C25 | O27 | 150.5° | 173.5° |
| C24 | C02 | C01 | H1 | 0.0° | 10.0° |
| C24 | C02 | C01 | H2 | 180.0° | 169.8° |
| C24 | C02 | C03 | H5 | 54.3° | 161.6° |
| C24 | C02 | C03 | H6 | 173.8° | 77.1° |
| C05 | N23 | C24 | C25 | 165.6° | 179.0° |
| N23 | C05 | C06 | H8 | 171.3° | 65.0° |
| O21 | C20 | C06 | H8 | 103.0° | 120.0° |
| O21 | C20 | O22 | H19 | 0.0° | 0.1° |
| O22 | C20 | C06 | H8 | 83.4° | 60.0° |
| N23 | C24 | C25 | O26 | 103.1° | 173.5° |
| N23 | C24 | C25 | O27 | 78.5° | 6.5° |
| C24 | N23 | C05 | H7 | 78.6° | 97.1° |
| C24 | C25 | O26 | O27 | 178.3° | 179.9° |
| C24 | C25 | O27 | H20 | 178.4° | 180.0° |
| O26 | C25 | O27 | H20 | 0.0° | 0.0° |
| H7 | C05 | C06 | H8 | 54.5° | 175.3° |
| H8 | C06 | N07 | H14 | 169.9° | 145.0° |
| H9 | C13 | H10 | H11 | 120.0° | 120.0° |
