FDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C44 | sing | 1.38Å | 1.38Å | |
| C44 | N9 | doub | 1.31Å | 1.37Å | Aromatic |
| C44 | O43 | sing | 1.34Å | 1.40Å | Aromatic |
| N9 | C28 | sing | 1.36Å | 1.40Å | Aromatic |
| O43 | C29 | sing | 1.35Å | 1.35Å | Aromatic |
| C28 | C29 | doub | 1.40Å | 1.44Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.35Å | Aromatic |
| C27 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C31 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C1 | sing | 1.48Å | 1.42Å | |
| C13 | C8 | sing | 1.53Å | 1.52Å | |
| C1 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C1 | C10 | sing | 1.46Å | 1.41Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N7 | C15 | sing | 1.38Å | 1.34Å | |
| C10 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.45Å | Aromatic |
| N2 | C8 | sing | 1.46Å | 1.49Å | |
| N2 | C11 | sing | 1.36Å | 1.41Å | Aromatic |
| C15 | N6 | sing | 1.33Å | 1.38Å | Aromatic |
| C8 | C14 | sing | 1.53Å | 1.56Å | |
| C11 | N4 | doub | 1.33Å | 1.38Å | Aromatic |
| N6 | C19 | doub | 1.33Å | 1.42Å | Aromatic |
| N4 | C19 | sing | 1.32Å | 1.37Å | Aromatic |
| C19 | N8 | sing | 1.38Å | 1.38Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å | |
| N8 | H10 | sing | 0.97Å | 1.00Å | |
| N8 | H11 | sing | 0.97Å | 1.00Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| N10 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C44 | N9 | 128.9° | 124.9° |
| N10 | C44 | O43 | 115.4° | 125.0° |
| C44 | N10 | H15 | 109.5° | 120.0° |
| C44 | N10 | H16 | 109.4° | 120.0° |
| N9 | C44 | O43 | 115.6° | 110.1° |
| C44 | N9 | C28 | 103.1° | 108.7° |
| C44 | O43 | C29 | 102.5° | 108.2° |
| N9 | C28 | C29 | 107.7° | 106.6° |
| N9 | C28 | C27 | 130.9° | 133.5° |
| O43 | C29 | C28 | 111.0° | 106.4° |
| O43 | C29 | C30 | 124.3° | 133.6° |
| C29 | C28 | C27 | 121.4° | 119.8° |
| C28 | C29 | C30 | 124.6° | 120.0° |
| C28 | C27 | C9 | 113.2° | 119.6° |
| C28 | C27 | H12 | 123.4° | 120.2° |
| C29 | C30 | C31 | 113.7° | 120.1° |
| C29 | C30 | H13 | 123.2° | 119.9° |
| C27 | C9 | C31 | 124.0° | 120.1° |
| C27 | C9 | C1 | 123.3° | 120.0° |
| C9 | C27 | H12 | 123.4° | 120.1° |
| C30 | C31 | C9 | 122.9° | 120.3° |
| C31 | C30 | H13 | 123.2° | 120.0° |
| C30 | C31 | H14 | 118.5° | 119.9° |
| C31 | C9 | C1 | 112.8° | 119.9° |
| C9 | C31 | H14 | 118.6° | 119.8° |
| C9 | C1 | N3 | 115.1° | 126.3° |
| C9 | C1 | C10 | 134.3° | 126.3° |
| C13 | C8 | N2 | 108.7° | 109.5° |
| C13 | C8 | C14 | 114.6° | 109.5° |
| C13 | C8 | H1 | 106.5° | 109.4° |
| C8 | C13 | H2 | 109.5° | 109.4° |
| C8 | C13 | H3 | 109.5° | 109.5° |
| C8 | C13 | H4 | 109.5° | 109.5° |
| N3 | C1 | C10 | 110.6° | 107.4° |
| C1 | N3 | N2 | 108.3° | 109.8° |
| C1 | C10 | C15 | 138.5° | 134.9° |
| C1 | C10 | C11 | 105.5° | 106.4° |
| N3 | N2 | C8 | 117.5° | 125.2° |
| N3 | N2 | C11 | 110.5° | 109.4° |
| N7 | C15 | C10 | 119.8° | 120.8° |
| N7 | C15 | N6 | 118.6° | 120.8° |
| C15 | N7 | H8 | 109.5° | 120.0° |
| C15 | N7 | H9 | 109.5° | 120.1° |
| C15 | C10 | C11 | 116.0° | 118.7° |
| C10 | C15 | N6 | 121.6° | 118.4° |
| C10 | C11 | N2 | 105.1° | 106.9° |
| C10 | C11 | N4 | 126.8° | 118.7° |
| C8 | N2 | C11 | 132.0° | 125.3° |
| N2 | C8 | C14 | 113.6° | 109.5° |
| N2 | C8 | H1 | 106.8° | 109.5° |
| N2 | C11 | N4 | 128.1° | 134.3° |
| C15 | N6 | C19 | 116.8° | 121.1° |
| C14 | C8 | H1 | 106.1° | 109.5° |
| C8 | C14 | H5 | 109.5° | 109.5° |
| C8 | C14 | H6 | 109.5° | 109.5° |
| C8 | C14 | H7 | 109.4° | 109.5° |
| C11 | N4 | C19 | 111.1° | 120.6° |
| N6 | C19 | N4 | 127.8° | 122.5° |
| N6 | C19 | N8 | 117.5° | 118.8° |
| N4 | C19 | N8 | 114.8° | 118.8° |
| C19 | N8 | H10 | 109.5° | 120.0° |
| C19 | N8 | H11 | 109.5° | 120.0° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H8 | N7 | H9 | 109.5° | 119.9° |
| H10 | N8 | H11 | 109.5° | 120.0° |
| H15 | N10 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C44 | N9 | O43 | 180.0° | 179.9° |
| N10 | C44 | N9 | C28 | 179.5° | 180.0° |
| N10 | C44 | O43 | C29 | 180.0° | 179.9° |
| C44 | N10 | H15 | H16 | 120.0° | 180.0° |
| N9 | C44 | O43 | C29 | 0.0° | 0.0° |
| C44 | N9 | C28 | C29 | 0.8° | 0.0° |
| C44 | N9 | C28 | C27 | 179.1° | 180.0° |
| N9 | C44 | N10 | H15 | 0.0° | 0.0° |
| N9 | C44 | N10 | H16 | 120.0° | 180.0° |
| O43 | C44 | N9 | C28 | 0.5° | 0.0° |
| C44 | O43 | C29 | C28 | 0.5° | 0.0° |
| C44 | O43 | C29 | C30 | 179.4° | 179.9° |
| O43 | C44 | N10 | H15 | 180.0° | 179.9° |
| O43 | C44 | N10 | H16 | 60.0° | 0.1° |
| N9 | C28 | C29 | O43 | 0.8° | 0.0° |
| N9 | C28 | C29 | C27 | 179.9° | 180.0° |
| N9 | C28 | C29 | C30 | 179.1° | 180.0° |
| N9 | C28 | C27 | C9 | 177.4° | 180.0° |
| N9 | C28 | C27 | H12 | 2.6° | 0.0° |
| O43 | C29 | C28 | C30 | 179.9° | 180.0° |
| O43 | C29 | C28 | C27 | 179.1° | 180.0° |
| O43 | C29 | C30 | C31 | 178.8° | 180.0° |
| O43 | C29 | C30 | H13 | 1.2° | 0.0° |
| C29 | C28 | C27 | C9 | 2.5° | 0.0° |
| C28 | C29 | C30 | C31 | 1.3° | 0.0° |
| C29 | C28 | C27 | H12 | 177.5° | 180.0° |
| C28 | C29 | C30 | H13 | 178.7° | 180.0° |
| C27 | C28 | C29 | C30 | 1.0° | 0.1° |
| C28 | C27 | C9 | H12 | 180.0° | 180.0° |
| C28 | C27 | C9 | C31 | 5.7° | 0.0° |
| C28 | C27 | C9 | C1 | 174.3° | 179.7° |
| C29 | C30 | C31 | H13 | 180.0° | 180.0° |
| C29 | C30 | C31 | C9 | 1.8° | 0.0° |
| C29 | C30 | C31 | H14 | 178.2° | 179.7° |
| C27 | C9 | C31 | C30 | 5.7° | 0.0° |
| C27 | C9 | C31 | C1 | 179.9° | 179.7° |
| C27 | C9 | C1 | N3 | 130.1° | 134.8° |
| C27 | C9 | C1 | C10 | 50.0° | 45.0° |
| C27 | C9 | C31 | H14 | 174.3° | 179.7° |
| C30 | C31 | C9 | H14 | 180.0° | 179.8° |
| C30 | C31 | C9 | C1 | 174.2° | 179.7° |
| C31 | C9 | C1 | N3 | 49.8° | 44.9° |
| C31 | C9 | C1 | C10 | 130.1° | 135.3° |
| C31 | C9 | C27 | H12 | 174.3° | 180.0° |
| C9 | C31 | C30 | H13 | 178.1° | 180.0° |
| C9 | C1 | N3 | C10 | 179.9° | 179.8° |
| C9 | C1 | N3 | N2 | 178.3° | 180.0° |
| C9 | C1 | C10 | C15 | 0.5° | 0.0° |
| C9 | C1 | C10 | C11 | 179.6° | 179.9° |
| C1 | C9 | C27 | H12 | 5.7° | 0.3° |
| C1 | C9 | C31 | H14 | 5.8° | 0.0° |
| C13 | C8 | N2 | N3 | 83.8° | 60.3° |
| C13 | C8 | N2 | C14 | 128.8° | 120.0° |
| C13 | C8 | N2 | H1 | 114.6° | 120.0° |
| C13 | C8 | N2 | C11 | 96.1° | 119.9° |
| C13 | C8 | C14 | H1 | 117.2° | 120.0° |
| C8 | C13 | H2 | H3 | 120.0° | 120.0° |
| C8 | C13 | H2 | H4 | 120.0° | 120.0° |
| C8 | C13 | H3 | H4 | 120.0° | 120.0° |
| C13 | C8 | C14 | H5 | 180.0° | 180.0° |
| C13 | C8 | C14 | H6 | 60.0° | 60.0° |
| C13 | C8 | C14 | H7 | 60.0° | 60.0° |
| N3 | C1 | C10 | C15 | 179.6° | 179.9° |
| N3 | C1 | C10 | C11 | 0.3° | 0.0° |
| C1 | N3 | N2 | C8 | 177.7° | 180.0° |
| C1 | N3 | N2 | C11 | 2.3° | 0.2° |
| C10 | C1 | N3 | N2 | 1.6° | 0.2° |
| C1 | C10 | C15 | N7 | 0.9° | 0.1° |
| C1 | C10 | C15 | C11 | 180.0° | 179.9° |
| C1 | C10 | C11 | N2 | 1.0° | 0.1° |
| C1 | C10 | C15 | N6 | 179.0° | 179.8° |
| C1 | C10 | C11 | N4 | 179.1° | 179.9° |
| N3 | N2 | C11 | C10 | 2.0° | 0.2° |
| N3 | N2 | C8 | C11 | 180.0° | 179.7° |
| N3 | N2 | C8 | C14 | 147.3° | 59.7° |
| N3 | N2 | C11 | N4 | 178.1° | 179.8° |
| N3 | N2 | C8 | H1 | 30.7° | 179.7° |
| N7 | C15 | C10 | N6 | 180.0° | 179.9° |
| N7 | C15 | C10 | C11 | 179.1° | 180.0° |
| N7 | C15 | N6 | C19 | 178.6° | 180.0° |
| C15 | N7 | H8 | H9 | 120.0° | 180.0° |
| C15 | C10 | C11 | N2 | 179.0° | 180.0° |
| C15 | C10 | C11 | N4 | 0.9° | 0.1° |
| C10 | C15 | N6 | C19 | 1.4° | 0.0° |
| C10 | C15 | N7 | H8 | 180.0° | 16.2° |
| C10 | C15 | N7 | H9 | 60.0° | 163.8° |
| C10 | C11 | N2 | C8 | 178.0° | 180.0° |
| C10 | C11 | N2 | N4 | 179.9° | 179.9° |
| C11 | C10 | C15 | N6 | 0.9° | 0.1° |
| C10 | C11 | N4 | C19 | 1.2° | 0.0° |
| N2 | C8 | C14 | H1 | 117.0° | 120.0° |
| C8 | N2 | C11 | N4 | 1.9° | 0.0° |
| N2 | C8 | C13 | H2 | 180.0° | 60.0° |
| N2 | C8 | C13 | H3 | 60.0° | 180.0° |
| N2 | C8 | C13 | H4 | 60.0° | 60.0° |
| N2 | C8 | C14 | H5 | 54.2° | 60.0° |
| N2 | C8 | C14 | H6 | 65.8° | 180.0° |
| N2 | C8 | C14 | H7 | 174.2° | 60.0° |
| C11 | N2 | C8 | C14 | 32.7° | 120.0° |
| N2 | C11 | N4 | C19 | 178.7° | 179.9° |
| C11 | N2 | C8 | H1 | 149.3° | 0.0° |
| C15 | N6 | C19 | N4 | 2.0° | 0.1° |
| C15 | N6 | C19 | N8 | 178.0° | 180.0° |
| N6 | C15 | N7 | H8 | 0.0° | 163.9° |
| N6 | C15 | N7 | H9 | 120.0° | 16.1° |
| C14 | C8 | C13 | H2 | 51.7° | 60.0° |
| C14 | C8 | C13 | H3 | 68.3° | 60.0° |
| C14 | C8 | C13 | H4 | 171.7° | 180.0° |
| C8 | C14 | H5 | H6 | 120.0° | 120.0° |
| C8 | C14 | H5 | H7 | 120.0° | 120.0° |
| C8 | C14 | H6 | H7 | 120.0° | 120.0° |
| C11 | N4 | C19 | N6 | 1.8° | 0.1° |
| C11 | N4 | C19 | N8 | 178.2° | 180.0° |
| N6 | C19 | N4 | N8 | 180.0° | 179.9° |
| N6 | C19 | N8 | H10 | 0.0° | 180.0° |
| N6 | C19 | N8 | H11 | 120.0° | 0.1° |
| N4 | C19 | N8 | H10 | 180.0° | 0.0° |
| N4 | C19 | N8 | H11 | 60.0° | 180.0° |
| C19 | N8 | H10 | H11 | 120.0° | 180.0° |
| H1 | C8 | C13 | H2 | 65.2° | 180.0° |
| H1 | C8 | C13 | H3 | 174.8° | 60.0° |
| H1 | C8 | C13 | H4 | 54.8° | 60.0° |
| H1 | C8 | C14 | H5 | 62.8° | 60.0° |
| H1 | C8 | C14 | H6 | 177.2° | 60.0° |
| H1 | C8 | C14 | H7 | 57.2° | 180.0° |
| H2 | C13 | H3 | H4 | 120.0° | 120.0° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
| H13 | C30 | C31 | H14 | 1.9° | 0.3° |
