BFG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.55Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | C14 | sing | 1.53Å | 1.55Å | |
| C8 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | N17 | sing | 1.35Å | 1.36Å | |
| C15 | O16 | doub | 1.21Å | 1.27Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C19 | S20 | sing | 1.81Å | 1.83Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| S20 | HS20 | sing | 1.35Å | 1.30Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C7 | 123.7° | 120.0° |
| C5 | C4 | C3 | 119.3° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C7 | C4 | C3 | 117.0° | 120.0° |
| C4 | C7 | C8 | 112.3° | 109.5° |
| C4 | C7 | C14 | 113.5° | 109.5° |
| C4 | C7 | H7 | 106.6° | 109.5° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.1° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C6 | C1 | C2 | 120.0° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C8 | C7 | C14 | 114.8° | 109.4° |
| C7 | C8 | C13 | 121.6° | 120.0° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C8 | C7 | H7 | 104.9° | 109.5° |
| C7 | C14 | C15 | 120.5° | 109.5° |
| C14 | C7 | H7 | 103.5° | 109.5° |
| C7 | C14 | H14 | 105.9° | 109.5° |
| C7 | C14 | H14A | 106.0° | 109.5° |
| C13 | C8 | C9 | 117.5° | 120.0° |
| C8 | C13 | C12 | 121.7° | 120.0° |
| C8 | C13 | H13 | 119.2° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C8 | C9 | H9 | 119.6° | 120.0° |
| C11 | C10 | C9 | 121.2° | 120.0° |
| C10 | C11 | C12 | 118.5° | 120.0° |
| C11 | C10 | H10 | 119.4° | 120.0° |
| C10 | C11 | H11 | 120.7° | 119.9° |
| C9 | C10 | H10 | 119.4° | 120.0° |
| C10 | C9 | H9 | 119.6° | 119.9° |
| C13 | C12 | C11 | 120.3° | 120.0° |
| C12 | C13 | H13 | 119.1° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C14 | C15 | N17 | 115.0° | 120.0° |
| C14 | C15 | O16 | 118.0° | 120.0° |
| C15 | C14 | H14 | 105.9° | 109.5° |
| C15 | C14 | H14A | 106.0° | 109.5° |
| N17 | C15 | O16 | 121.1° | 120.0° |
| C15 | N17 | C18 | 120.9° | 120.0° |
| C15 | N17 | HN17 | 119.5° | 120.0° |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C3 | C2 | H2 | 120.2° | 119.9° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| N17 | C18 | C19 | 111.9° | 109.5° |
| C18 | N17 | HN17 | 119.5° | 120.0° |
| N17 | C18 | H18 | 108.7° | 109.5° |
| N17 | C18 | H18A | 108.7° | 109.5° |
| C18 | C19 | S20 | 109.1° | 109.4° |
| C19 | C18 | H18 | 108.7° | 109.5° |
| C19 | C18 | H18A | 108.7° | 109.5° |
| C18 | C19 | H19 | 109.6° | 109.5° |
| C18 | C19 | H19A | 109.6° | 109.5° |
| S20 | C19 | H19 | 109.6° | 109.5° |
| S20 | C19 | H19A | 109.6° | 109.5° |
| C19 | S20 | HS20 | 102.0° | 103.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C12 | C11 | H11 | 120.8° | 120.1° |
| H14 | C14 | H14A | 112.8° | 109.5° |
| H18 | C18 | H18A | 110.3° | 109.5° |
| H19 | C19 | H19A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C7 | C3 | 177.3° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.4° | 0.1° |
| C5 | C4 | C7 | C8 | 42.2° | 68.1° |
| C5 | C4 | C7 | C14 | 90.2° | 51.9° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C4 | C5 | C6 | H6 | 178.6° | 179.9° |
| C5 | C4 | C7 | H7 | 156.6° | 171.9° |
| C5 | C4 | C3 | H3 | 179.1° | 179.9° |
| C7 | C4 | C5 | C6 | 176.9° | 180.0° |
| C4 | C7 | C8 | C14 | 131.7° | 120.0° |
| C4 | C7 | C8 | H7 | 115.4° | 120.0° |
| C4 | C7 | C14 | H7 | 115.1° | 120.0° |
| C4 | C7 | C8 | C13 | 97.6° | 112.1° |
| C4 | C7 | C8 | C9 | 81.7° | 67.7° |
| C4 | C7 | C14 | C15 | 179.4° | 65.0° |
| C7 | C4 | C3 | C2 | 178.3° | 179.7° |
| C7 | C4 | C5 | H5 | 3.0° | 0.1° |
| C7 | C4 | C3 | H3 | 1.7° | 0.3° |
| C4 | C7 | C14 | H14 | 60.6° | 175.0° |
| C4 | C7 | C14 | H14A | 59.4° | 55.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C7 | C8 | 140.6° | 112.1° |
| C3 | C4 | C7 | C14 | 87.1° | 127.9° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.0° | 0.6° |
| C3 | C4 | C5 | H5 | 179.8° | 179.6° |
| C3 | C4 | C7 | H7 | 26.2° | 7.9° |
| C4 | C3 | C2 | H2 | 179.0° | 179.9° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.3° | 0.7° |
| C5 | C6 | C1 | H1 | 178.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.9° |
| C6 | C1 | C2 | H1 | 180.0° | 179.3° |
| C1 | C6 | C5 | H5 | 178.6° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C8 | C7 | C14 | H7 | 113.8° | 120.0° |
| C7 | C8 | C13 | C9 | 179.3° | 179.7° |
| C7 | C8 | C9 | C10 | 180.0° | 179.8° |
| C7 | C8 | C13 | C12 | 179.6° | 180.0° |
| C8 | C7 | C14 | C15 | 48.3° | 175.0° |
| C7 | C8 | C13 | H13 | 0.5° | 0.0° |
| C8 | C7 | C14 | H14 | 168.3° | 55.0° |
| C8 | C7 | C14 | H14A | 71.7° | 65.0° |
| C7 | C8 | C9 | H9 | 0.0° | 0.0° |
| C14 | C7 | C8 | C13 | 34.1° | 127.9° |
| C14 | C7 | C8 | C9 | 146.6° | 52.3° |
| C7 | C14 | C15 | H14 | 120.0° | 120.0° |
| C7 | C14 | C15 | H14A | 120.0° | 120.0° |
| C7 | C14 | C15 | N17 | 124.2° | 180.0° |
| C7 | C14 | C15 | O16 | 29.2° | 0.0° |
| C7 | C14 | H14 | H14A | 115.5° | 120.0° |
| C13 | C8 | C9 | C10 | 0.7° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C8 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C8 | C7 | H7 | 147.0° | 7.9° |
| C8 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C8 | C9 | H9 | 179.3° | 179.7° |
| C8 | C9 | C10 | C11 | 0.8° | 0.5° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C9 | C8 | C13 | C12 | 1.1° | 0.2° |
| C9 | C8 | C7 | H7 | 33.7° | 172.3° |
| C8 | C9 | C10 | H10 | 179.2° | 179.8° |
| C9 | C8 | C13 | H13 | 178.9° | 179.7° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 1.4° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 178.6° | 180.0° |
| C11 | C10 | C9 | H9 | 179.2° | 179.7° |
| C9 | C10 | C11 | C12 | 1.8° | 0.2° |
| C9 | C10 | C11 | H11 | 178.2° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 178.6° | 179.8° |
| C14 | C15 | N17 | O16 | 152.6° | 180.0° |
| C14 | C15 | N17 | C18 | 150.8° | 180.0° |
| C15 | C14 | C7 | H7 | 65.5° | 55.0° |
| C15 | C14 | H14 | H14A | 115.5° | 120.0° |
| C14 | C15 | N17 | HN17 | 29.2° | 0.0° |
| C15 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C15 | N17 | C18 | C19 | 102.6° | 180.0° |
| N17 | C15 | C14 | H14 | 115.8° | 60.0° |
| N17 | C15 | C14 | H14A | 4.2° | 60.0° |
| C15 | N17 | C18 | H18 | 137.4° | 60.0° |
| C15 | N17 | C18 | H18A | 17.4° | 60.0° |
| O16 | C15 | N17 | C18 | 56.6° | 0.0° |
| O16 | C15 | C14 | H14 | 90.7° | 120.0° |
| O16 | C15 | C14 | H14A | 149.2° | 120.0° |
| O16 | C15 | N17 | HN17 | 123.3° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.4° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | C1 | C6 | H6 | 178.7° | 179.3° |
| C1 | C2 | C3 | H3 | 179.0° | 179.3° |
| N17 | C18 | C19 | H18 | 120.0° | 120.0° |
| N17 | C18 | C19 | H18A | 120.0° | 120.0° |
| N17 | C18 | C19 | S20 | 168.2° | 180.0° |
| N17 | C18 | H18 | H18A | 119.0° | 120.0° |
| N17 | C18 | C19 | H19 | 48.2° | 60.0° |
| N17 | C18 | C19 | H19A | 71.8° | 60.0° |
| C18 | C19 | S20 | H19 | 120.0° | 120.0° |
| C18 | C19 | S20 | H19A | 120.0° | 120.0° |
| C19 | C18 | N17 | HN17 | 77.4° | 0.0° |
| C19 | C18 | H18 | H18A | 119.0° | 120.0° |
| C18 | C19 | H19 | H19A | 120.1° | 120.0° |
| C18 | C19 | S20 | HS20 | 180.0° | 180.0° |
| S20 | C19 | C18 | H18 | 71.8° | 60.0° |
| S20 | C19 | C18 | H18A | 48.2° | 60.0° |
| S20 | C19 | H19 | H19A | 120.2° | 120.0° |
| C12 | C11 | C10 | H10 | 178.1° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 1.4° | 0.0° |
| H6 | C6 | C1 | H1 | 1.3° | 0.0° |
| H7 | C7 | C14 | H14 | 54.5° | 65.0° |
| H7 | C7 | C14 | H14A | 174.5° | 175.0° |
| H10 | C10 | C11 | H11 | 1.8° | 0.2° |
| H10 | C10 | C9 | H9 | 0.8° | 0.1° |
| H13 | C13 | C12 | H12 | 0.1° | 0.1° |
| H2 | C2 | C3 | H3 | 1.0° | 0.0° |
| H2 | C2 | C1 | H1 | 0.1° | 0.4° |
| HN17 | N17 | C18 | H18 | 42.6° | 120.0° |
| HN17 | N17 | C18 | H18A | 162.6° | 120.0° |
| H18 | C18 | C19 | H19 | 168.2° | 180.0° |
| H18 | C18 | C19 | H19A | 48.2° | 60.0° |
| H18A | C18 | C19 | H19 | 71.8° | 60.0° |
| H18A | C18 | C19 | H19A | 168.2° | 180.0° |
| H19 | C19 | S20 | HS20 | 60.0° | 60.0° |
| H19A | C19 | S20 | HS20 | 60.0° | 60.0° |
| H12 | C12 | C11 | H11 | 1.4° | 0.1° |
