A1BG4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C2 | sing | 1.39Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | O1 | doub | 1.22Å | 1.22Å | |
| C12 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C13 | sing | 1.41Å | 1.40Å | |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C15 | sing | 1.46Å | 1.46Å | |
| N4 | C16 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C16 | doub | 1.36Å | 1.39Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 123.8° | 120.0° |
| C1 | N1 | H4 | 105.8° | 120.0° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.4° | 109.5° |
| N1 | C2 | C3 | 120.8° | 119.5° |
| N1 | C2 | N5 | 117.0° | 119.6° |
| C2 | N1 | H4 | 105.8° | 120.0° |
| C2 | C3 | C4 | 118.4° | 119.2° |
| C3 | C2 | N5 | 122.2° | 120.9° |
| C2 | C3 | H5 | 120.8° | 120.4° |
| C3 | C4 | C5 | 121.1° | 118.4° |
| C3 | C4 | H6 | 119.5° | 120.8° |
| C4 | C3 | H5 | 120.8° | 120.4° |
| C4 | C5 | C6 | 121.5° | 120.5° |
| C4 | C5 | C17 | 115.8° | 119.1° |
| C5 | C4 | H6 | 119.4° | 120.8° |
| C5 | C6 | C7 | 118.8° | 120.2° |
| C6 | C5 | C17 | 122.7° | 120.5° |
| C5 | C6 | C11 | 123.6° | 120.2° |
| C6 | C7 | C8 | 121.8° | 120.0° |
| C7 | C6 | C11 | 117.5° | 119.6° |
| C6 | C7 | H7 | 119.1° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.4° |
| C8 | C7 | H7 | 119.1° | 120.0° |
| C7 | C8 | H8 | 120.0° | 119.8° |
| C8 | C9 | C10 | 119.7° | 120.4° |
| C9 | C8 | H8 | 119.9° | 119.8° |
| C8 | C9 | H9 | 120.1° | 119.8° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C9 | C10 | H10 | 119.5° | 120.0° |
| C10 | C9 | H9 | 120.2° | 119.8° |
| C10 | C11 | C12 | 115.5° | 120.2° |
| C10 | C11 | C6 | 119.9° | 119.5° |
| C11 | C10 | H10 | 119.6° | 120.0° |
| C11 | C12 | O1 | 120.6° | 120.0° |
| C11 | C12 | N2 | 115.6° | 120.0° |
| C12 | C11 | C6 | 124.6° | 120.3° |
| O1 | C12 | N2 | 123.8° | 120.0° |
| C12 | N2 | C13 | 126.1° | 120.0° |
| C12 | N2 | H11 | 117.0° | 120.0° |
| N2 | C13 | C14 | 126.8° | 126.1° |
| N2 | C13 | C16 | 128.1° | 126.1° |
| C13 | N2 | H11 | 117.0° | 120.0° |
| C13 | C14 | N3 | 111.7° | 108.3° |
| C14 | C13 | C16 | 105.1° | 107.8° |
| C13 | C14 | H12 | 124.2° | 125.8° |
| C14 | N3 | N4 | 104.9° | 108.4° |
| N3 | C14 | H12 | 124.2° | 125.8° |
| N3 | N4 | C15 | 118.9° | 126.1° |
| N3 | N4 | C16 | 112.1° | 107.9° |
| C15 | N4 | C16 | 128.9° | 126.0° |
| N4 | C15 | H13 | 109.5° | 109.4° |
| N4 | C15 | H15 | 109.5° | 109.5° |
| N4 | C15 | H14 | 109.5° | 109.5° |
| N4 | C16 | C13 | 106.2° | 107.6° |
| N4 | C16 | H16 | 126.9° | 126.2° |
| C5 | C17 | N5 | 125.0° | 120.6° |
| C5 | C17 | H17 | 117.5° | 119.7° |
| C17 | N5 | C2 | 117.4° | 121.8° |
| N5 | C17 | H17 | 117.5° | 119.7° |
| C13 | C16 | H16 | 126.9° | 126.2° |
| H13 | C15 | H15 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H15 | C15 | H14 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 121.9° | 179.8° |
| C1 | N1 | C2 | C3 | 161.1° | 0.3° |
| C1 | N1 | C2 | N5 | 19.2° | 179.7° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C1 | H2 | H1 | 119.9° | 120.1° |
| N1 | C2 | C3 | N5 | 179.7° | 179.4° |
| N1 | C2 | C3 | C4 | 180.0° | 180.0° |
| N1 | C2 | N5 | C17 | 179.8° | 179.7° |
| C2 | N1 | C1 | H3 | 180.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H1 | 60.0° | 180.0° |
| N1 | C2 | C3 | H5 | 0.0° | 0.6° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C2 | N5 | C17 | 0.5° | 0.9° |
| C3 | C2 | N1 | H4 | 76.9° | 179.9° |
| C2 | C3 | C4 | H6 | 179.2° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.5° | 179.7° |
| C3 | C4 | C5 | C17 | 1.6° | 0.3° |
| C4 | C3 | C2 | N5 | 0.3° | 0.6° |
| C4 | C5 | C6 | C17 | 177.8° | 180.0° |
| C4 | C5 | C6 | C7 | 130.5° | 58.1° |
| C4 | C5 | C17 | N5 | 1.4° | 0.0° |
| C4 | C5 | C6 | C11 | 48.9° | 122.1° |
| C4 | C5 | C17 | H17 | 178.5° | 180.0° |
| C5 | C4 | C3 | H5 | 179.2° | 179.4° |
| C5 | C6 | C7 | C11 | 179.4° | 179.7° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C11 | C10 | 179.9° | 179.8° |
| C5 | C6 | C11 | C12 | 1.1° | 0.0° |
| C6 | C5 | C17 | N5 | 179.3° | 180.0° |
| C6 | C5 | C4 | H6 | 0.5° | 0.0° |
| C5 | C6 | C7 | H7 | 0.0° | 0.1° |
| C6 | C5 | C17 | H17 | 0.7° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C6 | C11 | C10 | 0.6° | 0.5° |
| C7 | C6 | C11 | C12 | 179.6° | 179.7° |
| C7 | C6 | C5 | C17 | 47.3° | 121.8° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C6 | C11 | 0.5° | 0.3° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | C8 | C7 | H7 | 179.7° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 179.5° |
| C9 | C10 | C11 | C12 | 179.5° | 179.7° |
| C9 | C10 | C11 | C6 | 0.4° | 0.5° |
| C10 | C9 | C8 | H8 | 179.9° | 179.9° |
| C10 | C11 | C12 | C6 | 179.1° | 179.8° |
| C10 | C11 | C12 | O1 | 133.2° | 173.5° |
| C10 | C11 | C12 | N2 | 46.1° | 6.6° |
| C11 | C10 | C9 | H9 | 179.8° | 179.8° |
| C11 | C12 | O1 | N2 | 179.3° | 180.0° |
| C11 | C12 | N2 | C13 | 176.2° | 180.0° |
| C12 | C11 | C10 | H10 | 0.5° | 0.2° |
| C11 | C12 | N2 | H11 | 3.8° | 0.0° |
| O1 | C12 | N2 | C13 | 4.5° | 0.0° |
| O1 | C12 | C11 | C6 | 45.8° | 6.3° |
| O1 | C12 | N2 | H11 | 175.5° | 180.0° |
| C12 | N2 | C13 | H11 | 180.0° | 180.0° |
| C12 | N2 | C13 | C14 | 170.7° | 0.0° |
| N2 | C12 | C11 | C6 | 134.8° | 173.7° |
| C12 | N2 | C13 | C16 | 9.6° | 179.9° |
| N2 | C13 | C14 | C16 | 179.8° | 179.9° |
| N2 | C13 | C14 | N3 | 179.7° | 180.0° |
| N2 | C13 | C16 | N4 | 179.5° | 180.0° |
| N2 | C13 | C14 | H12 | 0.3° | 0.0° |
| N2 | C13 | C16 | H16 | 0.5° | 0.1° |
| C13 | C14 | N3 | H12 | 180.0° | 180.0° |
| C13 | C14 | N3 | N4 | 0.1° | 0.1° |
| C14 | C13 | C16 | N4 | 0.3° | 0.0° |
| C14 | C13 | N2 | H11 | 9.3° | 179.9° |
| C14 | C13 | C16 | H16 | 179.7° | 180.0° |
| C14 | N3 | N4 | C15 | 179.8° | 180.0° |
| C14 | N3 | N4 | C16 | 0.3° | 0.1° |
| N3 | C14 | C13 | C16 | 0.1° | 0.1° |
| N3 | N4 | C15 | C16 | 179.4° | 179.9° |
| N3 | N4 | C16 | C13 | 0.4° | 0.0° |
| N3 | N4 | C15 | H13 | 0.0° | 90.1° |
| N3 | N4 | C15 | H15 | 120.0° | 150.0° |
| N3 | N4 | C15 | H14 | 120.0° | 30.0° |
| N4 | N3 | C14 | H12 | 179.9° | 179.9° |
| N3 | N4 | C16 | H16 | 179.6° | 179.9° |
| C15 | N4 | C16 | C13 | 179.8° | 180.0° |
| N4 | C15 | H13 | H15 | 120.0° | 120.0° |
| N4 | C15 | H13 | H14 | 120.0° | 120.0° |
| N4 | C15 | H15 | H14 | 120.0° | 120.0° |
| C15 | N4 | C16 | H16 | 0.2° | 0.0° |
| N4 | C16 | C13 | H16 | 180.0° | 180.0° |
| C16 | N4 | C15 | H13 | 179.4° | 90.0° |
| C16 | N4 | C15 | H15 | 59.4° | 30.0° |
| C16 | N4 | C15 | H14 | 60.6° | 150.0° |
| C5 | C17 | N5 | H17 | 180.0° | 180.0° |
| C5 | C17 | N5 | C2 | 0.4° | 0.6° |
| C17 | C5 | C6 | C11 | 133.4° | 57.9° |
| C17 | C5 | C4 | H6 | 178.4° | 180.0° |
| N5 | C2 | N1 | H4 | 102.8° | 0.6° |
| C2 | N5 | C17 | H17 | 179.6° | 179.4° |
| N5 | C2 | C3 | H5 | 179.7° | 180.0° |
| C11 | C6 | C7 | H7 | 179.5° | 179.8° |
| C6 | C11 | C10 | H10 | 179.6° | 180.0° |
| C16 | C13 | N2 | H11 | 170.5° | 0.0° |
| C16 | C13 | C14 | H12 | 179.9° | 180.0° |
| H4 | N1 | C1 | H3 | 58.0° | 119.8° |
| H4 | N1 | C1 | H2 | 62.0° | 120.3° |
| H4 | N1 | C1 | H1 | 178.0° | 0.2° |
| H6 | C4 | C3 | H5 | 0.8° | 0.3° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H10 | C10 | C9 | H9 | 0.2° | 0.3° |
| H13 | C15 | H15 | H14 | 120.0° | 120.0° |
| H3 | C1 | H2 | H1 | 120.0° | 119.9° |
