RTW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | O02 | sing | 1.43Å | 1.41Å | |
| C03 | O02 | sing | 1.36Å | 1.38Å | |
| C03 | C08 | doub | 1.40Å | 1.42Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.45Å | |
| C09 | N10 | doub | 1.31Å | 1.34Å | Aromatic |
| C09 | N19 | sing | 1.37Å | 1.43Å | Aromatic |
| N10 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
| N19 | C20 | sing | 1.46Å | 1.50Å | |
| N19 | C12 | sing | 1.36Å | 1.42Å | Aromatic |
| S18 | C17 | doub | 1.71Å | 1.60Å | |
| C11 | C17 | sing | 1.47Å | 1.44Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C25 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C17 | N16 | sing | 1.34Å | 1.42Å | |
| C12 | N13 | sing | 1.37Å | 1.39Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.51Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| N16 | C14 | doub | 1.31Å | 1.34Å | |
| N13 | C14 | sing | 1.36Å | 1.42Å | |
| C14 | N15 | sing | 1.37Å | 1.38Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| N13 | H19 | sing | 0.97Å | 1.00Å | |
| N15 | H20 | sing | 0.97Å | 1.00Å | |
| N15 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 120.3° | 120.3° |
| C05 | C04 | C03 | 119.3° | 120.1° |
| C05 | C04 | H4 | 120.3° | 119.9° |
| C04 | C05 | H5 | 119.8° | 119.8° |
| C05 | C06 | C07 | 120.4° | 120.2° |
| C06 | C05 | H5 | 119.8° | 119.8° |
| C05 | C06 | H6 | 119.8° | 119.9° |
| C04 | C03 | O02 | 123.7° | 120.1° |
| C04 | C03 | C08 | 120.0° | 119.7° |
| C03 | C04 | H4 | 120.3° | 120.0° |
| C06 | C07 | C08 | 120.9° | 119.9° |
| C07 | C06 | H6 | 119.8° | 119.9° |
| C06 | C07 | H7 | 119.6° | 120.0° |
| C01 | O02 | C03 | 117.7° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.4° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C03 | C08 | 116.3° | 120.2° |
| C03 | C08 | C07 | 119.0° | 119.7° |
| C03 | C08 | C09 | 122.5° | 120.1° |
| C07 | C08 | C09 | 118.6° | 120.2° |
| C08 | C07 | H7 | 119.5° | 120.0° |
| C08 | C09 | N10 | 124.5° | 125.4° |
| C08 | C09 | N19 | 123.2° | 125.3° |
| N10 | C09 | N19 | 112.3° | 109.2° |
| C09 | N10 | C11 | 107.1° | 109.1° |
| C09 | N19 | C20 | 128.5° | 126.3° |
| C09 | N19 | C12 | 103.5° | 107.4° |
| N10 | C11 | C17 | 129.8° | 134.3° |
| N10 | C11 | C12 | 109.4° | 107.6° |
| C20 | N19 | C12 | 128.0° | 126.3° |
| N19 | C20 | C21 | 113.4° | 109.5° |
| N19 | C20 | C25 | 109.1° | 109.5° |
| N19 | C20 | H8 | 107.7° | 109.5° |
| N19 | C12 | C11 | 107.7° | 106.6° |
| N19 | C12 | N13 | 130.5° | 134.5° |
| S18 | C17 | C11 | 126.0° | 120.7° |
| S18 | C17 | N16 | 117.9° | 120.7° |
| C17 | C11 | C12 | 120.8° | 118.1° |
| C11 | C17 | N16 | 116.1° | 118.6° |
| C11 | C12 | N13 | 121.7° | 118.9° |
| C21 | C20 | C25 | 111.7° | 109.5° |
| C20 | C21 | C22 | 110.9° | 109.5° |
| C21 | C20 | H8 | 107.2° | 109.4° |
| C20 | C21 | H9 | 109.1° | 109.5° |
| C20 | C21 | H10 | 109.1° | 109.5° |
| C20 | C25 | C24 | 111.5° | 109.5° |
| C25 | C20 | H8 | 107.4° | 109.5° |
| C20 | C25 | H17 | 109.0° | 109.5° |
| C20 | C25 | H18 | 109.0° | 109.5° |
| C21 | C22 | C23 | 113.2° | 109.5° |
| C22 | C21 | H9 | 109.1° | 109.5° |
| C22 | C21 | H10 | 109.1° | 109.4° |
| C21 | C22 | H11 | 108.5° | 109.4° |
| C21 | C22 | H12 | 108.6° | 109.5° |
| C17 | N16 | C14 | 121.1° | 121.4° |
| C12 | N13 | C14 | 115.3° | 120.5° |
| C12 | N13 | H19 | 122.4° | 119.8° |
| C22 | C23 | C24 | 112.1° | 109.5° |
| C23 | C22 | H11 | 108.6° | 109.5° |
| C23 | C22 | H12 | 108.5° | 109.5° |
| C22 | C23 | H13 | 108.8° | 109.5° |
| C22 | C23 | H14 | 108.8° | 109.4° |
| C25 | C24 | C23 | 111.0° | 109.5° |
| C25 | C24 | H15 | 109.1° | 109.5° |
| C25 | C24 | H16 | 109.1° | 109.5° |
| C24 | C25 | H17 | 109.0° | 109.5° |
| C24 | C25 | H18 | 108.9° | 109.5° |
| C24 | C23 | H13 | 108.8° | 109.5° |
| C24 | C23 | H14 | 108.8° | 109.4° |
| C23 | C24 | H15 | 109.1° | 109.5° |
| C23 | C24 | H16 | 109.1° | 109.4° |
| N16 | C14 | N13 | 125.0° | 122.6° |
| N16 | C14 | N15 | 121.5° | 118.7° |
| N13 | C14 | N15 | 113.5° | 118.7° |
| C14 | N13 | H19 | 122.3° | 119.7° |
| C14 | N15 | H20 | 120.0° | 120.0° |
| C14 | N15 | H21 | 120.0° | 120.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.4° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
| H20 | N15 | H21 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | H5 | 180.0° | 179.9° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C05 | C04 | C03 | O02 | 179.9° | 180.0° |
| C05 | C04 | C03 | C08 | 0.4° | 0.3° |
| C04 | C05 | C06 | H6 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C05 | C06 | C07 | H6 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.5° | 0.3° |
| C06 | C05 | C04 | H4 | 179.9° | 179.9° |
| C05 | C06 | C07 | H7 | 179.5° | 179.9° |
| C04 | C03 | O02 | C01 | 6.8° | 0.3° |
| C04 | C03 | O02 | C08 | 179.5° | 179.7° |
| C04 | C03 | C08 | C07 | 0.9° | 0.5° |
| C04 | C03 | C08 | C09 | 179.0° | 179.7° |
| C03 | C04 | C05 | H5 | 179.9° | 180.0° |
| C06 | C07 | C08 | C03 | 1.0° | 0.5° |
| C06 | C07 | C08 | H7 | 180.0° | 179.8° |
| C06 | C07 | C08 | C09 | 179.1° | 179.7° |
| C07 | C06 | C05 | H5 | 180.0° | 180.0° |
| C01 | O02 | C03 | C08 | 172.8° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C03 | C08 | C07 | 179.5° | 179.8° |
| O02 | C03 | C08 | C09 | 1.4° | 0.0° |
| C03 | O02 | C01 | H1 | 180.0° | 179.9° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C03 | C04 | H4 | 0.1° | 0.0° |
| C03 | C08 | C07 | C09 | 178.2° | 179.8° |
| C03 | C08 | C09 | N10 | 120.5° | 0.0° |
| C03 | C08 | C09 | N19 | 60.5° | 179.7° |
| C08 | C03 | C04 | H4 | 179.6° | 179.7° |
| C03 | C08 | C07 | H7 | 179.0° | 179.7° |
| C07 | C08 | C09 | N10 | 57.6° | 179.8° |
| C07 | C08 | C09 | N19 | 121.4° | 0.1° |
| C08 | C07 | C06 | H6 | 179.5° | 179.8° |
| C08 | C09 | N10 | N19 | 179.1° | 179.7° |
| C08 | C09 | N10 | C11 | 179.6° | 180.0° |
| C08 | C09 | N19 | C20 | 1.2° | 0.1° |
| C08 | C09 | N19 | C12 | 179.7° | 180.0° |
| C09 | C08 | C07 | H7 | 0.9° | 0.1° |
| N10 | C09 | N19 | C20 | 179.7° | 179.8° |
| N10 | C09 | N19 | C12 | 0.6° | 0.2° |
| C09 | N10 | C11 | C17 | 179.5° | 179.9° |
| C09 | N10 | C11 | C12 | 0.2° | 0.1° |
| N19 | C09 | N10 | C11 | 0.5° | 0.2° |
| C09 | N19 | C20 | C12 | 178.9° | 180.0° |
| C09 | N19 | C12 | C11 | 0.5° | 0.1° |
| C09 | N19 | C20 | C21 | 117.1° | 60.0° |
| C09 | N19 | C20 | C25 | 117.7° | 60.0° |
| C09 | N19 | C12 | N13 | 179.8° | 179.8° |
| C09 | N19 | C20 | H8 | 1.4° | 180.0° |
| N10 | C11 | C12 | N19 | 0.2° | 0.0° |
| N10 | C11 | C17 | S18 | 0.5° | 0.0° |
| N10 | C11 | C17 | C12 | 179.6° | 180.0° |
| N10 | C11 | C17 | N16 | 179.9° | 180.0° |
| N10 | C11 | C12 | N13 | 180.0° | 180.0° |
| C20 | N19 | C12 | C11 | 179.6° | 179.9° |
| N19 | C20 | C21 | C25 | 123.8° | 120.0° |
| N19 | C20 | C21 | H8 | 118.7° | 120.0° |
| N19 | C20 | C25 | H8 | 116.5° | 120.0° |
| N19 | C20 | C21 | C22 | 177.5° | 180.0° |
| C20 | N19 | C12 | N13 | 0.6° | 0.2° |
| N19 | C20 | C25 | C24 | 176.7° | 180.0° |
| N19 | C20 | C21 | H9 | 62.3° | 60.0° |
| N19 | C20 | C21 | H10 | 57.3° | 60.1° |
| N19 | C20 | C25 | H17 | 63.0° | 60.0° |
| N19 | C20 | C25 | H18 | 56.4° | 60.0° |
| N19 | C12 | C11 | C17 | 179.9° | 180.0° |
| N19 | C12 | C11 | N13 | 179.8° | 180.0° |
| C12 | N19 | C20 | C21 | 61.9° | 120.0° |
| C12 | N19 | C20 | C25 | 63.4° | 120.0° |
| N19 | C12 | N13 | C14 | 179.9° | 179.9° |
| C12 | N19 | C20 | H8 | 179.7° | 0.0° |
| N19 | C12 | N13 | H19 | 0.1° | 0.1° |
| S18 | C17 | C11 | N16 | 179.6° | 180.0° |
| S18 | C17 | C11 | C12 | 179.8° | 180.0° |
| S18 | C17 | N16 | C14 | 179.7° | 179.9° |
| C17 | C11 | C12 | N13 | 0.3° | 0.0° |
| C11 | C17 | N16 | C14 | 0.1° | 0.0° |
| C12 | C11 | C17 | N16 | 0.2° | 0.0° |
| C11 | C12 | N13 | C14 | 0.2° | 0.0° |
| C11 | C12 | N13 | H19 | 179.8° | 180.0° |
| C21 | C20 | C25 | H8 | 117.3° | 120.0° |
| C20 | C21 | C22 | H9 | 120.2° | 120.1° |
| C20 | C21 | C22 | H10 | 120.2° | 120.0° |
| C20 | C21 | C22 | C23 | 51.1° | 59.9° |
| C21 | C20 | C25 | C24 | 57.1° | 60.0° |
| C20 | C21 | H9 | H10 | 119.4° | 120.0° |
| C20 | C21 | C22 | H11 | 69.4° | 60.0° |
| C20 | C21 | C22 | H12 | 171.7° | 180.0° |
| C21 | C20 | C25 | H17 | 63.3° | 60.0° |
| C21 | C20 | C25 | H18 | 177.3° | 180.0° |
| C25 | C20 | C21 | C22 | 53.7° | 60.0° |
| C20 | C25 | C24 | H17 | 120.3° | 120.0° |
| C20 | C25 | C24 | H18 | 120.3° | 120.0° |
| C20 | C25 | C24 | C23 | 56.5° | 60.0° |
| C25 | C20 | C21 | H9 | 173.9° | 180.0° |
| C25 | C20 | C21 | H10 | 66.5° | 60.0° |
| C20 | C25 | C24 | H15 | 176.7° | 60.0° |
| C20 | C25 | C24 | H16 | 63.7° | 180.0° |
| C20 | C25 | H17 | H18 | 119.1° | 120.0° |
| C21 | C22 | C23 | H11 | 120.6° | 119.9° |
| C21 | C22 | C23 | H12 | 120.6° | 120.0° |
| C21 | C22 | C23 | C24 | 51.6° | 59.9° |
| C22 | C21 | C20 | H8 | 63.7° | 60.0° |
| C22 | C21 | H9 | H10 | 119.4° | 119.9° |
| C21 | C22 | H11 | H12 | 118.3° | 120.0° |
| C21 | C22 | C23 | H13 | 172.0° | 180.0° |
| C21 | C22 | C23 | H14 | 68.8° | 60.0° |
| C17 | N16 | C14 | N13 | 0.0° | 0.1° |
| C17 | N16 | C14 | N15 | 180.0° | 180.0° |
| C12 | N13 | C14 | N16 | 0.1° | 0.1° |
| C12 | N13 | C14 | H19 | 180.0° | 180.0° |
| C12 | N13 | C14 | N15 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 53.5° | 60.0° |
| C22 | C23 | C24 | H13 | 120.4° | 120.0° |
| C22 | C23 | C24 | H14 | 120.4° | 119.9° |
| C23 | C22 | C21 | H9 | 171.3° | 180.0° |
| C23 | C22 | C21 | H10 | 69.1° | 60.0° |
| C23 | C22 | H11 | H12 | 118.3° | 120.1° |
| C22 | C23 | H13 | H14 | 118.8° | 120.0° |
| C22 | C23 | C24 | H15 | 173.7° | 60.0° |
| C22 | C23 | C24 | H16 | 66.7° | 180.0° |
| C25 | C24 | C23 | H15 | 120.2° | 120.0° |
| C25 | C24 | C23 | H16 | 120.2° | 120.0° |
| C24 | C25 | C20 | H8 | 60.2° | 60.0° |
| C25 | C24 | C23 | H13 | 173.9° | 180.0° |
| C25 | C24 | C23 | H14 | 66.9° | 60.0° |
| C25 | C24 | H15 | H16 | 119.3° | 120.1° |
| C24 | C25 | H17 | H18 | 119.1° | 120.0° |
| C24 | C23 | C22 | H11 | 68.9° | 60.0° |
| C24 | C23 | C22 | H12 | 172.2° | 180.0° |
| C24 | C23 | H13 | H14 | 118.8° | 120.0° |
| C23 | C24 | H15 | H16 | 119.3° | 119.9° |
| C23 | C24 | C25 | H17 | 63.8° | 60.0° |
| C23 | C24 | C25 | H18 | 176.8° | 180.0° |
| N16 | C14 | N13 | N15 | 180.0° | 179.9° |
| N16 | C14 | N13 | H19 | 180.0° | 179.9° |
| N16 | C14 | N15 | H20 | 0.0° | 180.0° |
| N16 | C14 | N15 | H21 | 180.0° | 0.1° |
| N13 | C14 | N15 | H20 | 180.0° | 0.1° |
| N13 | C14 | N15 | H21 | 0.0° | 180.0° |
| N15 | C14 | N13 | H19 | 0.0° | 0.0° |
| C14 | N15 | H20 | H21 | 180.0° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C04 | C05 | H5 | 0.1° | 0.0° |
| H5 | C05 | C06 | H6 | 0.0° | 0.1° |
| H6 | C06 | C07 | H7 | 0.5° | 0.0° |
| H8 | C20 | C21 | H9 | 56.5° | 60.0° |
| H8 | C20 | C21 | H10 | 176.1° | 180.0° |
| H8 | C20 | C25 | H17 | 179.5° | 180.0° |
| H8 | C20 | C25 | H18 | 60.1° | 60.0° |
| H9 | C21 | C22 | H11 | 50.7° | 60.0° |
| H9 | C21 | C22 | H12 | 68.1° | 59.9° |
| H10 | C21 | C22 | H11 | 170.4° | NaN° |
| H10 | C21 | C22 | H12 | 51.5° | 60.0° |
| H11 | C22 | C23 | H13 | 51.5° | 60.1° |
| H11 | C22 | C23 | H14 | 170.7° | 179.9° |
| H12 | C22 | C23 | H13 | 67.4° | 60.0° |
| H12 | C22 | C23 | H14 | 51.8° | 60.0° |
| H13 | C23 | C24 | H15 | 65.9° | 60.0° |
| H13 | C23 | C24 | H16 | 53.7° | 60.0° |
| H14 | C23 | C24 | H15 | 53.3° | 180.0° |
| H14 | C23 | C24 | H16 | 172.9° | 60.1° |
| H15 | C24 | C25 | H17 | 56.4° | 180.0° |
| H15 | C24 | C25 | H18 | 63.0° | 60.0° |
| H16 | C24 | C25 | H17 | 175.9° | 60.0° |
| H16 | C24 | C25 | H18 | 56.5° | 60.0° |
