RFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | P02 | doub | 1.48Å | 1.49Å | |
| O27 | P02 | sing | 1.61Å | 1.50Å | |
| O22 | C20 | doub | 1.21Å | 1.25Å | |
| P02 | N18 | sing | 1.68Å | 1.73Å | |
| P02 | C03 | sing | 1.82Å | 1.96Å | |
| N18 | C19 | sing | 1.47Å | 1.48Å | |
| C20 | C19 | sing | 1.51Å | 1.58Å | |
| C20 | O21 | sing | 1.34Å | 1.26Å | |
| C03 | O04 | sing | 1.43Å | 1.42Å | |
| C19 | C23 | sing | 1.53Å | 1.58Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| O04 | C05 | sing | 1.43Å | 1.42Å | |
| C26 | S25 | sing | 1.81Å | 1.81Å | |
| C24 | S25 | sing | 1.81Å | 1.87Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C05 | C07 | sing | 1.53Å | 1.61Å | |
| N14 | C13 | sing | 1.38Å | 1.37Å | |
| N12 | C13 | doub | 1.33Å | 1.37Å | Aromatic |
| N12 | C11 | sing | 1.32Å | 1.37Å | Aromatic |
| C13 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | N10 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C09 | doub | 1.41Å | 1.44Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.40Å | Aromatic |
| N10 | C09 | sing | 1.33Å | 1.38Å | Aromatic |
| C09 | N08 | sing | 1.37Å | 1.41Å | Aromatic |
| N16 | C17 | doub | 1.30Å | 1.35Å | Aromatic |
| N08 | C17 | sing | 1.36Å | 1.42Å | Aromatic |
| N08 | C07 | sing | 1.47Å | 1.52Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| N14 | H19 | sing | 0.97Å | 1.00Å | |
| N14 | H20 | sing | 0.97Å | 1.00Å | |
| N18 | H21 | sing | 1.01Å | 1.00Å | |
| O21 | H22 | sing | 0.97Å | 0.95Å | |
| O27 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | P02 | O27 | 126.5° | 109.5° |
| O01 | P02 | N18 | 110.0° | 109.5° |
| O01 | P02 | C03 | 102.0° | 109.5° |
| O27 | P02 | N18 | 109.9° | 109.5° |
| O27 | P02 | C03 | 100.1° | 109.4° |
| P02 | O27 | H23 | 109.5° | 114.1° |
| O22 | C20 | C19 | 116.8° | 120.0° |
| O22 | C20 | O21 | 124.4° | 120.1° |
| N18 | P02 | C03 | 105.6° | 109.5° |
| P02 | N18 | C19 | 125.0° | 111.0° |
| P02 | N18 | H21 | 105.4° | 111.0° |
| P02 | C03 | O04 | 111.8° | 109.5° |
| P02 | C03 | H1 | 108.9° | 109.4° |
| P02 | C03 | H2 | 108.8° | 109.5° |
| N18 | C19 | C20 | 114.0° | 109.5° |
| N18 | C19 | C23 | 115.3° | 109.4° |
| N18 | C19 | H11 | 108.3° | 109.5° |
| C19 | N18 | H21 | 105.5° | 111.0° |
| C19 | C20 | O21 | 118.8° | 119.9° |
| C20 | C19 | C23 | 104.6° | 109.4° |
| C20 | C19 | H11 | 107.1° | 109.5° |
| C20 | O21 | H22 | 109.5° | 117.0° |
| C03 | O04 | C05 | 111.6° | 114.0° |
| O04 | C03 | H1 | 108.9° | 109.5° |
| O04 | C03 | H2 | 108.9° | 109.5° |
| C19 | C23 | C24 | 115.0° | 109.5° |
| C23 | C19 | H11 | 107.0° | 109.5° |
| C19 | C23 | H12 | 108.1° | 109.5° |
| C19 | C23 | H13 | 108.1° | 109.5° |
| C23 | C24 | S25 | 111.6° | 109.5° |
| C24 | C23 | H12 | 108.1° | 109.4° |
| C24 | C23 | H13 | 108.1° | 109.4° |
| C23 | C24 | H14 | 108.9° | 109.5° |
| C23 | C24 | H15 | 108.9° | 109.5° |
| O04 | C05 | C06 | 111.6° | 109.4° |
| O04 | C05 | C07 | 111.0° | 109.5° |
| O04 | C05 | H3 | 109.0° | 109.4° |
| C26 | S25 | C24 | 109.2° | 103.0° |
| S25 | C26 | H16 | 109.5° | 109.5° |
| S25 | C26 | H17 | 109.5° | 109.5° |
| S25 | C26 | H18 | 109.5° | 109.5° |
| S25 | C24 | H14 | 108.9° | 109.5° |
| S25 | C24 | H15 | 108.9° | 109.5° |
| C06 | C05 | C07 | 110.7° | 109.5° |
| C06 | C05 | H3 | 107.6° | 109.5° |
| C05 | C06 | H4 | 109.5° | 109.4° |
| C05 | C06 | H5 | 109.5° | 109.5° |
| C05 | C06 | H6 | 109.5° | 109.5° |
| C05 | C07 | N08 | 120.1° | 109.5° |
| C07 | C05 | H3 | 106.8° | 109.5° |
| C05 | C07 | H7 | 106.8° | 109.5° |
| C05 | C07 | H8 | 106.7° | 109.5° |
| N14 | C13 | N12 | 116.6° | 120.8° |
| N14 | C13 | C15 | 123.5° | 120.8° |
| C13 | N14 | H19 | 109.5° | 120.0° |
| C13 | N14 | H20 | 109.4° | 120.0° |
| C13 | N12 | C11 | 115.8° | 121.2° |
| N12 | C13 | C15 | 119.9° | 118.5° |
| N12 | C11 | N10 | 130.6° | 122.5° |
| N12 | C11 | H9 | 114.7° | 118.7° |
| C13 | C15 | C09 | 118.6° | 118.2° |
| C13 | C15 | N16 | 131.3° | 134.7° |
| C11 | N10 | C09 | 112.9° | 120.6° |
| N10 | C11 | H9 | 114.7° | 118.8° |
| C09 | C15 | N16 | 110.1° | 107.1° |
| C15 | C09 | N10 | 122.2° | 119.1° |
| C15 | C09 | N08 | 106.5° | 106.0° |
| C15 | N16 | C17 | 104.9° | 109.5° |
| N10 | C09 | N08 | 131.3° | 134.9° |
| C09 | N08 | C17 | 104.9° | 107.5° |
| C09 | N08 | C07 | 132.4° | 126.2° |
| N16 | C17 | N08 | 113.6° | 109.9° |
| N16 | C17 | H10 | 123.2° | 125.1° |
| C17 | N08 | C07 | 122.7° | 126.3° |
| N08 | C17 | H10 | 123.2° | 125.0° |
| N08 | C07 | H7 | 106.7° | 109.4° |
| N08 | C07 | H8 | 106.8° | 109.5° |
| H1 | C03 | H2 | 109.5° | 109.4° |
| H4 | C06 | H5 | 109.5° | 109.5° |
| H4 | C06 | H6 | 109.5° | 109.4° |
| H5 | C06 | H6 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.4° |
| H16 | C26 | H18 | 109.4° | 109.4° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H19 | N14 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | P02 | O27 | N18 | 136.0° | 120.0° |
| O01 | P02 | O27 | C03 | 113.2° | 120.0° |
| O01 | P02 | N18 | C03 | 109.3° | 120.0° |
| O01 | P02 | N18 | C19 | 58.8° | 60.0° |
| O01 | P02 | C03 | O04 | 60.3° | 65.3° |
| O01 | P02 | C03 | H1 | 60.1° | 54.7° |
| O01 | P02 | C03 | H2 | 179.4° | 174.6° |
| O01 | P02 | N18 | H21 | 179.1° | 64.0° |
| O01 | P02 | O27 | H23 | 0.0° | 180.0° |
| O27 | P02 | N18 | C03 | 107.1° | 120.0° |
| O27 | P02 | N18 | C19 | 157.6° | 60.0° |
| O27 | P02 | C03 | O04 | 168.8° | 54.6° |
| O27 | P02 | C03 | H1 | 70.9° | 174.7° |
| O27 | P02 | C03 | H2 | 48.4° | 65.4° |
| O27 | P02 | N18 | H21 | 35.5° | 176.0° |
| O22 | C20 | C19 | N18 | 18.7° | 0.1° |
| O22 | C20 | C19 | O21 | 179.9° | 179.9° |
| O22 | C20 | C19 | C23 | 108.1° | 120.0° |
| O22 | C20 | C19 | H11 | 138.5° | 120.0° |
| O22 | C20 | O21 | H22 | 0.0° | 0.0° |
| P02 | N18 | C19 | H21 | 122.1° | 123.9° |
| P02 | N18 | C19 | C20 | 53.2° | 95.0° |
| N18 | P02 | C03 | O04 | 54.7° | 174.6° |
| P02 | N18 | C19 | C23 | 174.2° | 145.0° |
| N18 | P02 | C03 | H1 | 175.0° | 65.3° |
| N18 | P02 | C03 | H2 | 65.7° | 54.5° |
| P02 | N18 | C19 | H11 | 65.9° | 25.0° |
| N18 | P02 | O27 | H23 | 136.0° | 60.0° |
| C03 | P02 | N18 | C19 | 50.5° | 180.0° |
| P02 | C03 | O04 | H1 | 120.3° | 120.0° |
| P02 | C03 | O04 | H2 | 120.3° | 120.0° |
| P02 | C03 | O04 | C05 | 154.8° | 76.7° |
| P02 | C03 | H1 | H2 | 118.9° | 119.9° |
| C03 | P02 | N18 | H21 | 71.6° | 56.1° |
| C03 | P02 | O27 | H23 | 113.2° | 60.0° |
| N18 | C19 | C20 | C23 | 126.8° | 119.9° |
| N18 | C19 | C20 | H11 | 119.8° | 120.1° |
| N18 | C19 | C20 | O21 | 161.4° | 180.0° |
| N18 | C19 | C23 | H11 | 120.5° | 120.0° |
| N18 | C19 | C23 | C24 | 114.5° | 65.0° |
| N18 | C19 | C23 | H12 | 6.4° | 55.0° |
| N18 | C19 | C23 | H13 | 124.7° | 175.0° |
| C20 | C19 | C23 | H11 | 113.4° | 120.0° |
| C20 | C19 | C23 | C24 | 119.5° | 175.0° |
| C20 | C19 | C23 | H12 | 119.7° | 65.0° |
| C20 | C19 | C23 | H13 | 1.3° | 55.1° |
| C20 | C19 | N18 | H21 | 175.3° | 141.0° |
| C19 | C20 | O21 | H22 | 179.9° | 179.9° |
| O21 | C20 | C19 | C23 | 71.8° | 60.0° |
| O21 | C20 | C19 | H11 | 41.6° | 60.0° |
| C03 | O04 | C05 | C06 | 82.2° | 83.9° |
| C03 | O04 | C05 | C07 | 153.9° | 156.1° |
| O04 | C03 | H1 | H2 | 119.0° | 120.0° |
| C03 | O04 | C05 | H3 | 36.6° | 36.0° |
| C19 | C23 | C24 | H12 | 120.8° | 120.0° |
| C19 | C23 | C24 | H13 | 120.8° | 120.0° |
| C19 | C23 | C24 | S25 | 126.1° | 180.0° |
| C19 | C23 | H12 | H13 | 117.5° | 120.1° |
| C19 | C23 | C24 | H14 | 5.8° | 60.0° |
| C19 | C23 | C24 | H15 | 113.6° | 60.0° |
| C23 | C19 | N18 | H21 | 63.7° | 21.1° |
| C23 | C24 | S25 | C26 | 5.2° | 180.0° |
| C23 | C24 | S25 | H14 | 120.3° | 120.0° |
| C23 | C24 | S25 | H15 | 120.3° | 120.0° |
| C24 | C23 | C19 | H11 | 6.1° | 55.0° |
| C24 | C23 | H12 | H13 | 117.5° | 120.0° |
| C23 | C24 | H14 | H15 | 119.0° | 120.0° |
| O04 | C05 | C06 | C07 | 124.1° | 120.0° |
| O04 | C05 | C06 | H3 | 119.6° | 119.9° |
| O04 | C05 | C07 | H3 | 118.7° | 120.0° |
| O04 | C05 | C07 | N08 | 52.3° | 65.0° |
| C05 | O04 | C03 | H1 | 84.9° | 43.3° |
| C05 | O04 | C03 | H2 | 34.5° | 163.3° |
| O04 | C05 | C06 | H4 | 180.0° | 175.0° |
| O04 | C05 | C06 | H5 | 60.0° | 55.0° |
| O04 | C05 | C06 | H6 | 60.0° | 65.0° |
| O04 | C05 | C07 | H7 | 173.8° | 54.9° |
| O04 | C05 | C07 | H8 | 69.2° | 175.0° |
| C26 | S25 | C24 | H14 | 115.1° | 60.0° |
| C26 | S25 | C24 | H15 | 125.5° | 60.0° |
| S25 | C26 | H16 | H17 | 120.0° | 120.0° |
| S25 | C26 | H16 | H18 | 120.0° | 120.0° |
| S25 | C26 | H17 | H18 | 120.0° | 120.0° |
| S25 | C24 | C23 | H12 | 113.1° | 60.0° |
| S25 | C24 | C23 | H13 | 5.3° | 60.0° |
| S25 | C24 | H14 | H15 | 119.0° | 120.0° |
| C24 | S25 | C26 | H16 | 180.0° | 60.0° |
| C24 | S25 | C26 | H17 | 60.0° | 180.0° |
| C24 | S25 | C26 | H18 | 60.0° | 60.0° |
| C06 | C05 | C07 | H3 | 116.8° | 120.1° |
| C06 | C05 | C07 | N08 | 72.2° | 175.0° |
| C05 | C06 | H4 | H5 | 120.0° | 120.0° |
| C05 | C06 | H4 | H6 | 120.0° | 120.0° |
| C05 | C06 | H5 | H6 | 120.0° | 120.1° |
| C06 | C05 | C07 | H7 | 49.3° | 65.0° |
| C06 | C05 | C07 | H8 | 166.3° | 55.0° |
| C05 | C07 | N08 | C09 | 51.1° | 85.0° |
| C05 | C07 | N08 | C17 | 131.7° | 95.0° |
| C05 | C07 | N08 | H7 | 121.5° | 120.0° |
| C05 | C07 | N08 | H8 | 121.5° | 120.0° |
| C07 | C05 | C06 | H4 | 55.9° | 55.0° |
| C07 | C05 | C06 | H5 | 64.1° | 64.9° |
| C07 | C05 | C06 | H6 | 175.9° | 175.0° |
| C05 | C07 | H7 | H8 | 115.2° | 120.0° |
| N14 | C13 | N12 | C15 | 180.0° | 179.8° |
| N14 | C13 | N12 | C11 | 179.9° | 179.6° |
| N14 | C13 | C15 | C09 | 179.9° | 180.0° |
| N14 | C13 | C15 | N16 | 0.0° | 0.0° |
| C13 | N14 | H19 | H20 | 120.0° | 180.0° |
| C13 | N12 | C11 | N10 | 0.1° | 0.5° |
| N12 | C13 | C15 | C09 | 0.0° | 0.2° |
| N12 | C13 | C15 | N16 | 180.0° | 179.8° |
| C13 | N12 | C11 | H9 | 179.9° | 179.6° |
| N12 | C13 | N14 | H19 | 0.0° | 179.8° |
| N12 | C13 | N14 | H20 | 120.0° | 0.2° |
| C11 | N12 | C13 | C15 | 0.0° | 0.5° |
| N12 | C11 | N10 | H9 | 180.0° | 179.9° |
| N12 | C11 | N10 | C09 | 0.2° | 0.0° |
| C13 | C15 | C09 | N16 | 179.9° | 180.0° |
| C13 | C15 | C09 | N10 | 0.1° | 0.2° |
| C13 | C15 | C09 | N08 | 179.4° | 180.0° |
| C13 | C15 | N16 | C17 | 180.0° | 180.0° |
| C15 | C13 | N14 | H19 | 180.0° | 0.0° |
| C15 | C13 | N14 | H20 | 60.0° | 180.0° |
| C11 | N10 | C09 | C15 | 0.2° | 0.3° |
| C11 | N10 | C09 | N08 | 179.2° | 180.0° |
| C15 | C09 | N10 | N08 | 179.4° | 179.7° |
| C09 | C15 | N16 | C17 | 0.1° | 0.0° |
| C15 | C09 | N08 | C17 | 0.9° | 0.0° |
| C15 | C09 | N08 | C07 | 178.5° | 180.0° |
| N16 | C15 | C09 | N10 | 179.9° | 179.8° |
| N16 | C15 | C09 | N08 | 0.5° | 0.0° |
| C15 | N16 | C17 | N08 | 0.7° | 0.0° |
| C15 | N16 | C17 | H10 | 179.3° | 179.9° |
| N10 | C09 | N08 | C17 | 179.6° | 179.7° |
| N10 | C09 | N08 | C07 | 2.1° | 0.3° |
| C09 | N10 | C11 | H9 | 179.8° | 180.0° |
| C09 | N08 | C17 | N16 | 1.0° | 0.0° |
| C09 | N08 | C17 | C07 | 177.9° | 180.0° |
| C09 | N08 | C07 | H7 | 70.4° | 35.0° |
| C09 | N08 | C07 | H8 | 172.6° | 155.0° |
| C09 | N08 | C17 | H10 | 179.0° | 180.0° |
| N16 | C17 | N08 | H10 | 180.0° | 180.0° |
| N16 | C17 | N08 | C07 | 178.9° | 180.0° |
| C17 | N08 | C07 | H7 | 106.8° | 145.0° |
| C17 | N08 | C07 | H8 | 10.2° | 25.0° |
| N08 | C07 | C05 | H3 | 171.0° | 55.0° |
| N08 | C07 | H7 | H8 | 115.2° | 120.0° |
| C07 | N08 | C17 | H10 | 1.1° | 0.0° |
| H3 | C05 | C06 | H4 | 60.5° | 65.0° |
| H3 | C05 | C06 | H5 | 179.5° | 175.0° |
| H3 | C05 | C06 | H6 | 59.6° | 54.9° |
| H3 | C05 | C07 | H7 | 67.5° | 174.9° |
| H3 | C05 | C07 | H8 | 49.5° | 65.0° |
| H4 | C06 | H5 | H6 | 120.0° | 120.0° |
| H11 | C19 | C23 | H12 | 126.9° | 175.0° |
| H11 | C19 | C23 | H13 | 114.7° | 65.0° |
| H11 | C19 | N18 | H21 | 56.1° | 98.9° |
| H12 | C23 | C24 | H14 | 126.6° | 180.0° |
| H12 | C23 | C24 | H15 | 7.2° | 60.0° |
| H13 | C23 | C24 | H14 | 115.0° | 60.0° |
| H13 | C23 | C24 | H15 | 125.6° | 180.0° |
| H16 | C26 | H17 | H18 | 119.9° | 119.9° |
