RFG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | N9 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | N8 | sing | 1.32Å | 1.33Å | Aromatic |
| N9 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| N8 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| C19 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C3 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.42Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.47Å | 1.47Å | |
| C1 | O2 | sing | 1.36Å | 1.34Å | |
| O1 | C4 | doub | 1.22Å | 1.23Å | |
| C4 | N3 | sing | 1.35Å | 1.35Å | |
| C15 | O2 | sing | 1.43Å | 1.43Å | |
| N3 | C5 | sing | 1.39Å | 1.40Å | |
| C9 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| N4 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | N5 | sing | 1.46Å | 1.46Å | |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.48Å | 1.48Å | |
| N5 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
| C10 | N7 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | N6 | doub | 1.31Å | 1.30Å | Aromatic |
| N7 | N6 | sing | 1.29Å | 1.39Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | 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 | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | N9 | 121.8° | 120.1° |
| C18 | C17 | N8 | 121.1° | 120.1° |
| C18 | C17 | H17 | 119.4° | 119.9° |
| C17 | C18 | H18 | 119.1° | 119.9° |
| C18 | N9 | C19 | 117.2° | 120.1° |
| N9 | C18 | H18 | 119.1° | 120.0° |
| C17 | N8 | C16 | 117.6° | 119.9° |
| N8 | C17 | H17 | 119.5° | 119.9° |
| N9 | C19 | C16 | 121.5° | 119.9° |
| N9 | C19 | H19 | 119.3° | 120.1° |
| N8 | C16 | C19 | 120.8° | 119.8° |
| N8 | C16 | N1 | 117.1° | 120.1° |
| C19 | C16 | N1 | 122.1° | 120.1° |
| C16 | C19 | H19 | 119.2° | 120.0° |
| C16 | N1 | C3 | 128.7° | 125.7° |
| C16 | N1 | N2 | 120.4° | 125.7° |
| C3 | N1 | N2 | 110.9° | 108.6° |
| N1 | C3 | C2 | 106.6° | 107.5° |
| N1 | C3 | H12 | 126.7° | 126.3° |
| N1 | N2 | C1 | 106.1° | 108.9° |
| C3 | C2 | C1 | 106.5° | 107.1° |
| C3 | C2 | C4 | 125.7° | 126.5° |
| C2 | C3 | H12 | 126.7° | 126.3° |
| N2 | C1 | C2 | 110.0° | 107.9° |
| N2 | C1 | O2 | 122.2° | 126.0° |
| C1 | C2 | C4 | 127.8° | 126.4° |
| C2 | C1 | O2 | 127.8° | 126.1° |
| C2 | C4 | O1 | 121.8° | 120.0° |
| C2 | C4 | N3 | 114.2° | 120.0° |
| C1 | O2 | C15 | 115.4° | 117.0° |
| O1 | C4 | N3 | 124.1° | 120.0° |
| C4 | N3 | C5 | 128.5° | 120.0° |
| C4 | N3 | H13 | 115.8° | 120.1° |
| O2 | C15 | H14 | 109.5° | 109.4° |
| O2 | C15 | H15 | 109.4° | 109.5° |
| O2 | C15 | H16 | 109.5° | 109.4° |
| N3 | C5 | C9 | 124.4° | 119.7° |
| N3 | C5 | N4 | 112.3° | 119.6° |
| C5 | N3 | H13 | 115.7° | 119.9° |
| C5 | C9 | C8 | 117.1° | 119.4° |
| C9 | C5 | N4 | 123.3° | 120.7° |
| C5 | C9 | H7 | 121.4° | 120.3° |
| C9 | C8 | C7 | 120.4° | 118.6° |
| C9 | C8 | H6 | 119.8° | 120.7° |
| C8 | C9 | H7 | 121.5° | 120.3° |
| C5 | N4 | C6 | 118.7° | 121.5° |
| C8 | C7 | C6 | 118.8° | 119.2° |
| C8 | C7 | H5 | 120.6° | 120.4° |
| C7 | C8 | H6 | 119.8° | 120.7° |
| N4 | C6 | C7 | 121.7° | 120.6° |
| N4 | C6 | C10 | 117.5° | 119.7° |
| C14 | C12 | C13 | 114.5° | 109.5° |
| C14 | C12 | N5 | 110.4° | 109.4° |
| C12 | C14 | H1 | 109.5° | 109.5° |
| C12 | C14 | H2 | 109.5° | 109.5° |
| C12 | C14 | H3 | 109.5° | 109.5° |
| C14 | C12 | H8 | 105.9° | 109.4° |
| C13 | C12 | N5 | 112.7° | 109.5° |
| C13 | C12 | H8 | 106.0° | 109.5° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| C12 | C13 | H11 | 109.5° | 109.5° |
| C12 | N5 | C10 | 130.3° | 127.1° |
| C12 | N5 | C11 | 123.8° | 127.0° |
| N5 | C12 | H8 | 106.7° | 109.5° |
| C7 | C6 | C10 | 120.8° | 119.7° |
| C6 | C7 | H5 | 120.6° | 120.4° |
| C6 | C10 | N5 | 127.1° | 126.5° |
| C6 | C10 | N7 | 123.8° | 126.5° |
| C10 | N5 | C11 | 105.8° | 105.9° |
| N5 | C10 | N7 | 109.1° | 107.0° |
| N5 | C11 | N6 | 110.0° | 107.6° |
| N5 | C11 | H4 | 125.0° | 126.2° |
| C10 | N7 | N6 | 107.7° | 109.5° |
| C11 | N6 | N7 | 107.3° | 110.0° |
| N6 | C11 | H4 | 125.0° | 126.2° |
| H1 | C14 | H2 | 109.4° | 109.5° |
| H1 | C14 | H3 | 109.5° | 109.4° |
| H2 | C14 | H3 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H11 | 109.4° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | N9 | H18 | 180.0° | 179.8° |
| C18 | C17 | N8 | H17 | 180.0° | 179.9° |
| C17 | C18 | N9 | C19 | 0.2° | 0.3° |
| C18 | C17 | N8 | C16 | 0.8° | 0.0° |
| N9 | C18 | C17 | N8 | 0.5° | 0.2° |
| C18 | N9 | C19 | C16 | 0.1° | 0.0° |
| N9 | C18 | C17 | H17 | 179.5° | 179.7° |
| C18 | N9 | C19 | H19 | 179.8° | 180.0° |
| C17 | N8 | C16 | C19 | 0.8° | 0.3° |
| C17 | N8 | C16 | N1 | 179.8° | 180.0° |
| N8 | C17 | C18 | H18 | 179.5° | 180.0° |
| N9 | C19 | C16 | N8 | 0.5° | 0.2° |
| N9 | C19 | C16 | H19 | 180.0° | 180.0° |
| N9 | C19 | C16 | N1 | 179.5° | 179.9° |
| C19 | N9 | C18 | H18 | 179.8° | 180.0° |
| N8 | C16 | C19 | N1 | 179.0° | 179.7° |
| N8 | C16 | N1 | C3 | 26.5° | 0.3° |
| N8 | C16 | N1 | N2 | 154.7° | 180.0° |
| C16 | N8 | C17 | H17 | 179.2° | 180.0° |
| N8 | C16 | C19 | H19 | 179.5° | 179.7° |
| C19 | C16 | N1 | C3 | 152.6° | 180.0° |
| C19 | C16 | N1 | N2 | 26.3° | 0.3° |
| C16 | N1 | C3 | N2 | 178.9° | 179.7° |
| C16 | N1 | C3 | C2 | 179.8° | 179.7° |
| C16 | N1 | N2 | C1 | 179.6° | 179.7° |
| C16 | N1 | C3 | H12 | 0.2° | 0.2° |
| N1 | C16 | C19 | H19 | 0.5° | 0.0° |
| N1 | C3 | C2 | H12 | 180.0° | 179.9° |
| C3 | N1 | N2 | C1 | 1.3° | 0.0° |
| N1 | C3 | C2 | C1 | 0.7° | 0.0° |
| N1 | C3 | C2 | C4 | 179.3° | 180.0° |
| N2 | N1 | C3 | C2 | 1.3° | 0.0° |
| N1 | N2 | C1 | C2 | 0.9° | 0.0° |
| N1 | N2 | C1 | O2 | 179.1° | 180.0° |
| N2 | N1 | C3 | H12 | 178.7° | 179.9° |
| C3 | C2 | C1 | N2 | 0.1° | 0.0° |
| C3 | C2 | C1 | C4 | 178.6° | 180.0° |
| C3 | C2 | C1 | O2 | 179.8° | 180.0° |
| C3 | C2 | C4 | O1 | 14.2° | 179.7° |
| C3 | C2 | C4 | N3 | 165.6° | 0.0° |
| N2 | C1 | C2 | O2 | 179.9° | 180.0° |
| N2 | C1 | C2 | C4 | 178.5° | 180.0° |
| N2 | C1 | O2 | C15 | 2.6° | 0.0° |
| C1 | C2 | C4 | O1 | 167.5° | 0.3° |
| C1 | C2 | C4 | N3 | 12.8° | 180.0° |
| C2 | C1 | O2 | C15 | 177.4° | 180.0° |
| C1 | C2 | C3 | H12 | 179.3° | 179.9° |
| C4 | C2 | C1 | O2 | 1.6° | 0.0° |
| C2 | C4 | O1 | N3 | 179.7° | 179.7° |
| C2 | C4 | N3 | C5 | 170.7° | 175.1° |
| C4 | C2 | C3 | H12 | 0.7° | 0.0° |
| C2 | C4 | N3 | H13 | 9.3° | 4.8° |
| C1 | O2 | C15 | H14 | 180.0° | 180.0° |
| C1 | O2 | C15 | H15 | 60.0° | 60.0° |
| C1 | O2 | C15 | H16 | 60.0° | 60.0° |
| O1 | C4 | N3 | C5 | 9.5° | 5.1° |
| O1 | C4 | N3 | H13 | 170.5° | 174.9° |
| C4 | N3 | C5 | H13 | 180.0° | 179.9° |
| C4 | N3 | C5 | C9 | 8.0° | 176.1° |
| C4 | N3 | C5 | N4 | 172.0° | 4.1° |
| O2 | C15 | H14 | H15 | 120.0° | 120.0° |
| O2 | C15 | H14 | H16 | 120.0° | 119.9° |
| O2 | C15 | H15 | H16 | 120.0° | 120.0° |
| N3 | C5 | C9 | N4 | 180.0° | 179.8° |
| N3 | C5 | C9 | C8 | 179.4° | 179.8° |
| N3 | C5 | N4 | C6 | 178.6° | 179.7° |
| N3 | C5 | C9 | H7 | 0.6° | 0.2° |
| C5 | C9 | C8 | H7 | 180.0° | 180.0° |
| C5 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C5 | N4 | C6 | 1.4° | 0.1° |
| C5 | C9 | C8 | H6 | 179.7° | 180.0° |
| C9 | C5 | N3 | H13 | 171.9° | 3.8° |
| C8 | C9 | C5 | N4 | 0.7° | 0.0° |
| C9 | C8 | C7 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.4° | 0.1° |
| C9 | C8 | C7 | H5 | 179.6° | 180.0° |
| C5 | N4 | C6 | C7 | 1.2° | 0.0° |
| C5 | N4 | C6 | C10 | 179.9° | 180.0° |
| N4 | C5 | C9 | H7 | 179.3° | 180.0° |
| N4 | C5 | N3 | H13 | 8.0° | 176.0° |
| C8 | C7 | C6 | N4 | 0.3° | 0.1° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | C10 | 179.2° | 179.9° |
| C7 | C8 | C9 | H7 | 179.7° | 180.0° |
| N4 | C6 | C7 | C10 | 178.8° | 180.0° |
| N4 | C6 | C10 | N5 | 19.1° | 22.0° |
| N4 | C6 | C10 | N7 | 158.6° | 158.5° |
| N4 | C6 | C7 | H5 | 179.7° | 180.0° |
| C14 | C12 | C13 | N5 | 127.2° | 120.0° |
| C14 | C12 | C13 | H8 | 116.4° | 120.0° |
| C14 | C12 | N5 | H8 | 114.7° | 119.9° |
| C14 | C12 | N5 | C10 | 135.2° | 122.4° |
| C14 | C12 | N5 | C11 | 40.5° | 57.7° |
| C12 | C14 | H1 | H2 | 120.0° | 120.0° |
| C12 | C14 | H1 | H3 | 120.0° | 120.0° |
| C12 | C14 | H2 | H3 | 120.0° | 120.0° |
| C14 | C12 | C13 | H9 | 180.0° | 60.0° |
| C14 | C12 | C13 | H10 | 60.0° | 180.0° |
| C14 | C12 | C13 | H11 | 60.0° | 60.0° |
| C13 | C12 | N5 | H8 | 116.0° | 120.0° |
| C13 | C12 | N5 | C10 | 95.4° | 117.6° |
| C13 | C12 | N5 | C11 | 88.8° | 62.4° |
| C13 | C12 | C14 | H1 | 180.0° | 180.0° |
| C13 | C12 | C14 | H2 | 60.0° | 60.0° |
| C13 | C12 | C14 | H3 | 60.0° | 60.0° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| C12 | C13 | H9 | H11 | 120.0° | 120.0° |
| C12 | C13 | H10 | H11 | 120.0° | 120.0° |
| C12 | N5 | C10 | C6 | 4.6° | 0.2° |
| C12 | N5 | C10 | C11 | 176.3° | 180.0° |
| C12 | N5 | C10 | N7 | 177.3° | 179.8° |
| C12 | N5 | C11 | N6 | 177.3° | 180.0° |
| N5 | C12 | C14 | H1 | 51.6° | 60.0° |
| N5 | C12 | C14 | H2 | 68.4° | 60.0° |
| N5 | C12 | C14 | H3 | 171.6° | 180.0° |
| C12 | N5 | C11 | H4 | 2.7° | 0.2° |
| N5 | C12 | C13 | H9 | 52.8° | 60.0° |
| N5 | C12 | C13 | H10 | 172.8° | 60.0° |
| N5 | C12 | C13 | H11 | 67.2° | 180.0° |
| C7 | C6 | C10 | N5 | 162.0° | 158.0° |
| C7 | C6 | C10 | N7 | 20.2° | 21.5° |
| C6 | C7 | C8 | H6 | 179.6° | 180.0° |
| C6 | C10 | N5 | N7 | 178.0° | 179.6° |
| C6 | C10 | N5 | C11 | 179.1° | 179.8° |
| C6 | C10 | N7 | N6 | 179.1° | 180.0° |
| C10 | C6 | C7 | H5 | 0.9° | 0.0° |
| C10 | N5 | C11 | N6 | 0.6° | 0.0° |
| N5 | C10 | N7 | N6 | 1.0° | 0.4° |
| C10 | N5 | C11 | H4 | 179.4° | 179.7° |
| C10 | N5 | C12 | H8 | 20.5° | 2.4° |
| C11 | N5 | C10 | N7 | 1.0° | 0.3° |
| N5 | C11 | N6 | H4 | 180.0° | 179.7° |
| N5 | C11 | N6 | N7 | 0.0° | 0.2° |
| C11 | N5 | C12 | H8 | 155.2° | 177.6° |
| C10 | N7 | N6 | C11 | 0.6° | 0.4° |
| N7 | N6 | C11 | H4 | 180.0° | 180.0° |
| H1 | C14 | H2 | H3 | 120.0° | 119.9° |
| H1 | C14 | C12 | H8 | 63.6° | 60.0° |
| H2 | C14 | C12 | H8 | 176.5° | 180.0° |
| H3 | C14 | C12 | H8 | 56.4° | 60.0° |
| H5 | C7 | C8 | H6 | 0.4° | 0.1° |
| H6 | C8 | C9 | H7 | 0.2° | 0.0° |
| H8 | C12 | C13 | H9 | 63.6° | 179.9° |
| H8 | C12 | C13 | H10 | 56.4° | 60.0° |
| H8 | C12 | C13 | H11 | 176.4° | 60.0° |
| H9 | C13 | H10 | H11 | 120.0° | 120.0° |
| H14 | C15 | H15 | H16 | 120.0° | 120.1° |
| H17 | C17 | C18 | H18 | 0.5° | 0.1° |
