4BG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O8 | sing | 1.43Å | 1.36Å | |
| O8 | C9 | sing | 1.36Å | 1.37Å | |
| C9 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.35Å | |
| N15 | C16 | sing | 1.35Å | 1.35Å | |
| C16 | O17 | doub | 1.21Å | 1.23Å | |
| C16 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | N19 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| N19 | HN19 | sing | 1.01Å | 1.00Å | |
| N19 | HN1A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.6° | 120.0° |
| C1 | C6 | C7 | 120.4° | 120.0° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | C7 | 118.7° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C6 | C7 | O8 | 117.7° | 109.5° |
| C6 | C7 | H7 | 106.8° | 109.4° |
| C6 | C7 | H7A | 104.9° | 109.5° |
| C7 | O8 | C9 | 112.6° | 117.0° |
| O8 | C7 | H7 | 106.8° | 109.5° |
| O8 | C7 | H7A | 104.9° | 109.5° |
| O8 | C9 | C12 | 118.8° | 120.0° |
| O8 | C9 | C10 | 118.6° | 119.9° |
| C12 | C9 | C10 | 120.1° | 120.0° |
| C9 | C12 | C13 | 120.3° | 120.0° |
| C9 | C12 | H12 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.5° | 120.0° |
| C9 | C10 | H10 | 120.3° | 120.1° |
| C12 | C13 | C14 | 120.5° | 119.9° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | C11 | 119.3° | 120.0° |
| C13 | C14 | N15 | 121.6° | 120.0° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C10 | C11 | C14 | 120.4° | 120.0° |
| C11 | C10 | H10 | 120.3° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C11 | C14 | N15 | 118.4° | 120.0° |
| C14 | C11 | H11 | 119.8° | 120.0° |
| C14 | N15 | C16 | 124.3° | 120.0° |
| C14 | N15 | HN15 | 117.9° | 120.0° |
| N15 | C16 | O17 | 124.8° | 120.0° |
| N15 | C16 | C18 | 114.6° | 120.0° |
| C16 | N15 | HN15 | 117.9° | 120.0° |
| O17 | C16 | C18 | 120.5° | 120.0° |
| C16 | C18 | N19 | 109.4° | 109.4° |
| C16 | C18 | H18 | 109.5° | 109.5° |
| C16 | C18 | H18A | 109.5° | 109.4° |
| N19 | C18 | H18 | 109.5° | 109.5° |
| N19 | C18 | H18A | 109.5° | 109.5° |
| C18 | N19 | HN19 | 109.5° | 111.0° |
| C18 | N19 | HN1A | 109.4° | 111.0° |
| H7 | C7 | H7A | 116.2° | 109.5° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| HN19 | N19 | HN1A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C1 | C6 | C5 | 1.1° | 0.1° |
| C2 | C1 | C6 | C7 | 165.8° | 180.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.2° |
| C1 | C6 | C5 | C7 | 167.1° | 179.8° |
| C1 | C6 | C7 | O8 | 176.0° | 90.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | H5 | 178.9° | 180.0° |
| C1 | C6 | C7 | H7 | 63.9° | 150.0° |
| C1 | C6 | C7 | H7A | 59.9° | 30.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.8° |
| C2 | C3 | C4 | H4 | 179.3° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 166.1° | 180.0° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C5 | C6 | C7 | O8 | 16.9° | 90.1° |
| C5 | C6 | C1 | H1 | 178.9° | 179.7° |
| C6 | C5 | C4 | H4 | 179.8° | 179.8° |
| C5 | C6 | C7 | H7 | 103.1° | 29.8° |
| C5 | C6 | C7 | H7A | 133.1° | 149.9° |
| C6 | C7 | O8 | H7 | 120.0° | 120.0° |
| C6 | C7 | O8 | H7A | 116.1° | 120.0° |
| C6 | C7 | O8 | C9 | 157.8° | 180.0° |
| C7 | C6 | C1 | H1 | 14.2° | 0.2° |
| C7 | C6 | C5 | H5 | 14.0° | 0.1° |
| C6 | C7 | H7 | H7A | 116.6° | 120.0° |
| C7 | O8 | C9 | C12 | 39.9° | 180.0° |
| C7 | O8 | C9 | C10 | 157.9° | 0.3° |
| O8 | C7 | H7 | H7A | 116.6° | 120.0° |
| O8 | C9 | C12 | C10 | 162.0° | 179.7° |
| O8 | C9 | C12 | C13 | 159.4° | 180.0° |
| O8 | C9 | C10 | C11 | 159.5° | 180.0° |
| C9 | O8 | C7 | H7 | 37.7° | 60.0° |
| C9 | O8 | C7 | H7A | 86.1° | 60.0° |
| O8 | C9 | C12 | H12 | 20.6° | 0.1° |
| O8 | C9 | C10 | H10 | 20.5° | 0.1° |
| C9 | C12 | C13 | H12 | 180.0° | 179.9° |
| C9 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C9 | C10 | C11 | 2.5° | 0.3° |
| C9 | C12 | C13 | H13 | 179.8° | 179.9° |
| C12 | C9 | C10 | H10 | 177.5° | 179.7° |
| C10 | C9 | C12 | C13 | 2.6° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C14 | 0.1° | 0.0° |
| C10 | C9 | C12 | H12 | 177.4° | 179.8° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C11 | 2.2° | 0.3° |
| C12 | C13 | C14 | N15 | 167.5° | 180.0° |
| C13 | C14 | C11 | C10 | 2.2° | 0.3° |
| C13 | C14 | C11 | N15 | 170.0° | 179.7° |
| C13 | C14 | N15 | C16 | 1.4° | 33.3° |
| C14 | C13 | C12 | H12 | 179.8° | 179.9° |
| C13 | C14 | C11 | H11 | 177.8° | 179.7° |
| C13 | C14 | N15 | HN15 | 178.6° | 146.7° |
| C10 | C11 | C14 | H11 | 180.0° | 179.9° |
| C10 | C11 | C14 | N15 | 167.8° | 180.0° |
| C11 | C14 | N15 | C16 | 168.4° | 146.5° |
| C11 | C14 | C13 | H13 | 177.8° | 179.8° |
| C14 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C14 | N15 | HN15 | 11.5° | 33.6° |
| C14 | N15 | C16 | HN15 | 180.0° | 180.0° |
| C14 | N15 | C16 | O17 | 23.3° | 5.3° |
| C14 | N15 | C16 | C18 | 159.9° | 174.8° |
| N15 | C14 | C13 | H13 | 12.5° | 0.1° |
| N15 | C14 | C11 | H11 | 12.2° | 0.1° |
| N15 | C16 | O17 | C18 | 176.6° | 180.0° |
| N15 | C16 | C18 | N19 | 163.1° | 180.0° |
| N15 | C16 | C18 | H18 | 76.9° | 60.0° |
| N15 | C16 | C18 | H18A | 43.1° | 60.1° |
| O17 | C16 | C18 | N19 | 13.8° | 0.0° |
| O17 | C16 | N15 | HN15 | 156.6° | 174.7° |
| O17 | C16 | C18 | H18 | 106.2° | 120.0° |
| O17 | C16 | C18 | H18A | 133.9° | 120.0° |
| C16 | C18 | N19 | H18 | 120.0° | 120.0° |
| C16 | C18 | N19 | H18A | 120.1° | 119.9° |
| C18 | C16 | N15 | HN15 | 20.2° | 5.2° |
| C16 | C18 | H18 | H18A | 120.0° | 120.0° |
| C16 | C18 | N19 | HN19 | 66.4° | 180.0° |
| C16 | C18 | N19 | HN1A | 173.6° | 56.0° |
| N19 | C18 | H18 | H18A | 120.0° | 120.1° |
| C18 | N19 | HN19 | HN1A | 120.0° | 123.9° |
| H1 | C1 | C2 | H2 | 0.3° | 0.2° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| H3 | C3 | C4 | H4 | 0.7° | 0.1° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H18 | C18 | N19 | HN19 | 53.6° | 60.0° |
| H18 | C18 | N19 | HN1A | 66.4° | 176.0° |
| H18A | C18 | N19 | HN19 | 173.6° | 60.1° |
| H18A | C18 | N19 | HN1A | 53.6° | 63.9° |
