BC1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.34Å | 0.83Å | |
| O1 | H1 | sing | 0.97Å | 0.51Å | |
| C1 | O2 | doub | 1.21Å | 0.82Å | |
| C1 | C2 | sing | 1.51Å | 0.82Å | |
| C2 | C3 | sing | 1.53Å | 0.82Å | |
| C2 | H2 | sing | 1.09Å | 0.58Å | |
| C2 | H3 | sing | 1.09Å | 0.58Å | |
| C3 | N1 | sing | 1.46Å | 0.82Å | |
| C3 | H4 | sing | 1.09Å | 0.58Å | |
| C3 | H5 | sing | 1.09Å | 0.58Å | |
| N1 | C4 | sing | 1.35Å | 0.83Å | |
| N1 | H6 | sing | 0.97Å | 0.54Å | |
| C4 | O3 | doub | 1.21Å | 0.83Å | |
| C4 | C5 | sing | 1.51Å | 0.83Å | |
| C5 | C6 | sing | 1.47Å | 0.83Å | |
| C5 | C7 | sing | 1.50Å | 0.82Å | |
| C5 | C14 | sing | 1.50Å | 0.83Å | |
| C6 | N2 | trip | 1.14Å | 0.83Å | |
| C7 | C8 | doub | 1.38Å | 0.83Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 0.83Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 0.82Å | Aromatic |
| C8 | H7 | sing | 1.08Å | 0.58Å | |
| C9 | C10 | doub | 1.38Å | 0.83Å | Aromatic |
| C9 | H8 | sing | 1.08Å | 0.58Å | |
| C10 | C11 | sing | 1.38Å | 0.82Å | Aromatic |
| C10 | H9 | sing | 1.08Å | 0.58Å | |
| C11 | C12 | doub | 1.39Å | 0.83Å | Aromatic |
| C11 | H10 | sing | 1.08Å | 0.58Å | |
| C12 | N3 | sing | 1.40Å | 0.82Å | |
| N3 | C13 | sing | 1.40Å | 0.83Å | |
| N3 | C19 | sing | 1.47Å | 0.83Å | |
| C13 | C14 | doub | 1.38Å | 0.83Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 0.82Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 0.82Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 0.83Å | Aromatic |
| C15 | H11 | sing | 1.08Å | 0.58Å | |
| C16 | C17 | sing | 1.38Å | 0.83Å | Aromatic |
| C16 | H12 | sing | 1.08Å | 0.58Å | |
| C17 | C18 | doub | 1.38Å | 0.83Å | Aromatic |
| C17 | H13 | sing | 1.08Å | 0.58Å | |
| C18 | H14 | sing | 1.08Å | 0.58Å | |
| C19 | H15 | sing | 1.09Å | 0.58Å | |
| C19 | H16 | sing | 1.09Å | 0.58Å | |
| C19 | H17 | sing | 1.09Å | 0.58Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | H1 | 120.0° | 120.1° |
| O1 | C1 | O2 | 120.0° | 120.0° |
| O1 | C1 | C2 | 120.0° | 120.0° |
| O2 | C1 | C2 | 120.0° | 120.0° |
| C1 | C2 | C3 | 180.0° | 109.5° |
| C1 | C2 | H2 | 90.0° | 109.5° |
| C1 | C2 | H3 | 90.0° | 109.5° |
| C3 | C2 | H2 | 90.0° | 109.5° |
| C3 | C2 | H3 | 90.0° | 109.5° |
| C2 | C3 | N1 | 180.0° | 109.5° |
| C2 | C3 | H4 | 90.0° | 109.5° |
| C2 | C3 | H5 | 90.1° | 109.5° |
| H2 | C2 | H3 | 180.0° | 109.4° |
| N1 | C3 | H4 | 90.0° | 109.5° |
| N1 | C3 | H5 | 89.9° | 109.4° |
| C3 | N1 | C4 | 120.0° | 120.0° |
| C3 | N1 | H6 | 120.0° | 120.0° |
| H4 | C3 | H5 | 179.9° | 109.4° |
| C4 | N1 | H6 | 120.0° | 120.0° |
| N1 | C4 | O3 | 120.1° | 120.1° |
| N1 | C4 | C5 | 120.0° | 120.0° |
| O3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 34.3° | 109.0° |
| C4 | C5 | C7 | 137.2° | 109.0° |
| C4 | C5 | C14 | 102.8° | 109.0° |
| C6 | C5 | C7 | 102.9° | 108.9° |
| C6 | C5 | C14 | 137.1° | 109.0° |
| C5 | C6 | N2 | 119.9° | 179.9° |
| C7 | C5 | C14 | 120.1° | 111.9° |
| C5 | C7 | C8 | 120.1° | 119.2° |
| C5 | C7 | C12 | 120.0° | 121.3° |
| C5 | C14 | C13 | 120.0° | 121.3° |
| C5 | C14 | C15 | 120.1° | 119.2° |
| C8 | C7 | C12 | 120.0° | 119.4° |
| C7 | C8 | C9 | 120.1° | 120.3° |
| C7 | C8 | H7 | 120.0° | 119.8° |
| C7 | C12 | C11 | 120.0° | 120.1° |
| C7 | C12 | N3 | 120.0° | 120.3° |
| C9 | C8 | H7 | 120.0° | 119.9° |
| C8 | C9 | C10 | 120.0° | 120.2° |
| C8 | C9 | H8 | 120.0° | 119.9° |
| C10 | C9 | H8 | 120.0° | 119.9° |
| C9 | C10 | C11 | 120.0° | 119.9° |
| C9 | C10 | H9 | 120.0° | 120.0° |
| C11 | C10 | H9 | 120.0° | 120.1° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H10 | 120.0° | 120.0° |
| C12 | C11 | H10 | 120.0° | 120.0° |
| C11 | C12 | N3 | 119.9° | 119.6° |
| C12 | N3 | C13 | 119.9° | 119.8° |
| C12 | N3 | C19 | 120.0° | 120.1° |
| C13 | N3 | C19 | 120.0° | 120.1° |
| N3 | C13 | C14 | 120.0° | 120.4° |
| N3 | C13 | C18 | 119.9° | 119.4° |
| N3 | C19 | H15 | 90.0° | 109.5° |
| N3 | C19 | H16 | 90.0° | 109.5° |
| N3 | C19 | H17 | 180.0° | 109.4° |
| C14 | C13 | C18 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.0° | 119.5° |
| C13 | C18 | C17 | 119.9° | 120.0° |
| C13 | C18 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.4° |
| C14 | C15 | H11 | 120.0° | 119.8° |
| C16 | C15 | H11 | 120.0° | 119.8° |
| C15 | C16 | C17 | 120.0° | 120.2° |
| C15 | C16 | H12 | 120.0° | 119.9° |
| C17 | C16 | H12 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.0° | 119.9° |
| C16 | C17 | H13 | 120.0° | 120.0° |
| C18 | C17 | H13 | 120.0° | 120.1° |
| C17 | C18 | H14 | 120.0° | 120.0° |
| H15 | C19 | H16 | 180.0° | 109.5° |
| H15 | C19 | H17 | 90.0° | 109.5° |
| H16 | C19 | H17 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 180.0° | 179.9° |
| O1 | C1 | C2 | C3 | 0.0° | 179.9° |
| O1 | C1 | C2 | H2 | 180.0° | 60.0° |
| O1 | C1 | C2 | H3 | 0.0° | 59.9° |
| H1 | O1 | C1 | O2 | 0.0° | 0.2° |
| H1 | O1 | C1 | C2 | 180.0° | 180.0° |
| O2 | C1 | C2 | C3 | 180.0° | 0.0° |
| O2 | C1 | C2 | H2 | 0.0° | 120.1° |
| O2 | C1 | C2 | H3 | 180.0° | 120.0° |
| C1 | C2 | C3 | H2 | 180.0° | 120.0° |
| C1 | C2 | C3 | H3 | 0.0° | 120.1° |
| C1 | C2 | H2 | H3 | 90.0° | 120.0° |
| C1 | C2 | C3 | N1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 0.0° | 60.0° |
| C3 | C2 | H2 | H3 | 90.0° | 119.9° |
| C2 | C3 | N1 | H4 | 0.0° | 120.1° |
| C2 | C3 | N1 | H5 | 180.0° | 120.0° |
| C2 | C3 | H4 | H5 | 180.0° | 120.0° |
| C2 | C3 | N1 | C4 | 0.0° | 180.0° |
| C2 | C3 | N1 | H6 | 180.0° | 0.1° |
| H2 | C2 | C3 | N1 | 0.0° | 59.9° |
| H2 | C2 | C3 | H4 | 0.0° | 180.0° |
| H2 | C2 | C3 | H5 | 180.0° | 60.0° |
| H3 | C2 | C3 | N1 | 180.0° | 60.0° |
| H3 | C2 | C3 | H4 | 180.0° | 60.1° |
| H3 | C2 | C3 | H5 | 0.0° | 179.9° |
| N1 | C3 | H4 | H5 | 0.0° | 119.9° |
| C3 | N1 | C4 | H6 | 180.0° | 180.0° |
| C3 | N1 | C4 | O3 | 0.0° | 0.0° |
| C3 | N1 | C4 | C5 | 180.0° | 180.0° |
| H4 | C3 | N1 | C4 | 0.0° | 59.9° |
| H4 | C3 | N1 | H6 | 180.0° | 120.0° |
| H5 | C3 | N1 | C4 | 180.0° | 60.0° |
| H5 | C3 | N1 | H6 | 0.0° | 120.0° |
| N1 | C4 | O3 | C5 | 180.0° | 179.9° |
| N1 | C4 | C5 | C6 | 0.0° | 61.1° |
| N1 | C4 | C5 | C7 | 0.0° | 179.9° |
| N1 | C4 | C5 | C14 | 180.0° | 57.7° |
| H6 | N1 | C4 | O3 | 180.0° | 179.9° |
| H6 | N1 | C4 | C5 | 0.0° | 0.0° |
| O3 | C4 | C5 | C6 | 180.0° | 118.8° |
| O3 | C4 | C5 | C7 | 180.0° | 0.0° |
| O3 | C4 | C5 | C14 | 0.0° | 122.4° |
| C4 | C5 | C6 | C7 | 180.0° | 118.8° |
| C4 | C5 | C6 | C14 | 0.0° | 118.8° |
| C4 | C5 | C7 | C14 | 180.0° | 120.6° |
| C4 | C5 | C6 | N2 | 180.0° | 62.0° |
| C4 | C5 | C7 | C8 | 0.0° | 76.6° |
| C4 | C5 | C7 | C12 | 180.0° | 103.1° |
| C4 | C5 | C14 | C13 | 180.0° | 103.0° |
| C4 | C5 | C14 | C15 | 0.0° | 76.7° |
| C6 | C5 | C7 | C14 | 180.0° | 120.6° |
| C6 | C5 | C7 | C8 | 0.0° | 42.3° |
| C6 | C5 | C7 | C12 | 180.0° | 138.1° |
| C6 | C5 | C14 | C13 | 180.0° | 138.2° |
| C6 | C5 | C14 | C15 | 0.0° | 42.2° |
| C7 | C5 | C6 | N2 | 0.0° | 179.1° |
| C5 | C7 | C8 | C12 | 180.0° | 179.7° |
| C5 | C7 | C8 | C9 | 180.0° | 179.4° |
| C5 | C7 | C8 | H7 | 0.0° | 0.7° |
| C5 | C7 | C12 | C11 | 180.0° | 179.3° |
| C5 | C7 | C12 | N3 | 0.0° | 0.7° |
| C7 | C5 | C14 | C13 | 0.0° | 17.6° |
| C7 | C5 | C14 | C15 | 180.0° | 162.7° |
| C14 | C5 | C6 | N2 | 180.0° | 56.8° |
| C14 | C5 | C7 | C8 | 180.0° | 162.8° |
| C14 | C5 | C7 | C12 | 0.0° | 17.5° |
| C5 | C14 | C13 | N3 | 0.0° | 1.0° |
| C5 | C14 | C13 | C15 | 180.0° | 179.6° |
| C5 | C14 | C13 | C18 | 180.0° | 179.9° |
| C5 | C14 | C15 | C16 | 180.0° | 179.8° |
| C5 | C14 | C15 | H11 | 0.0° | 0.3° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C8 | C7 | C12 | C11 | 0.0° | 0.4° |
| C8 | C7 | C12 | N3 | 180.0° | 179.6° |
| C12 | C7 | C8 | C9 | 0.0° | 0.3° |
| C12 | C7 | C8 | H7 | 180.0° | 179.7° |
| C7 | C12 | C11 | C10 | 0.0° | 0.2° |
| C7 | C12 | C11 | N3 | 180.0° | 180.0° |
| C7 | C12 | C11 | H10 | 180.0° | 179.7° |
| C7 | C12 | N3 | C13 | 0.0° | 18.0° |
| C7 | C12 | N3 | C19 | 180.0° | 161.6° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.2° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| H7 | C8 | C9 | C10 | 180.0° | 179.9° |
| H7 | C8 | C9 | H8 | 0.0° | 0.1° |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| H8 | C9 | C10 | C11 | 180.0° | 179.9° |
| H8 | C9 | C10 | H9 | 0.0° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | N3 | 180.0° | 179.8° |
| H9 | C10 | C11 | C12 | 180.0° | 179.9° |
| H9 | C10 | C11 | H10 | 0.0° | 0.0° |
| C11 | C12 | N3 | C13 | 180.0° | 162.0° |
| C11 | C12 | N3 | C19 | 0.0° | 18.3° |
| H10 | C11 | C12 | N3 | 0.0° | 0.2° |
| C12 | N3 | C13 | C19 | 180.0° | 179.7° |
| C12 | N3 | C13 | C14 | 0.0° | 17.9° |
| C12 | N3 | C13 | C18 | 180.0° | 161.2° |
| C12 | N3 | C19 | H15 | 0.0° | 180.0° |
| C12 | N3 | C19 | H16 | 180.0° | 59.9° |
| C12 | N3 | C19 | H17 | 90.0° | 60.0° |
| N3 | C13 | C14 | C18 | 180.0° | 179.1° |
| N3 | C13 | C14 | C15 | 180.0° | 179.4° |
| N3 | C13 | C18 | C17 | 180.0° | 179.5° |
| N3 | C13 | C18 | H14 | 0.0° | 0.8° |
| C13 | N3 | C19 | H15 | 180.0° | 0.3° |
| C13 | N3 | C19 | H16 | 0.0° | 119.7° |
| C13 | N3 | C19 | H17 | 90.0° | 120.3° |
| C19 | N3 | C13 | C14 | 180.0° | 161.7° |
| C19 | N3 | C13 | C18 | 0.0° | 19.1° |
| N3 | C19 | H15 | H16 | 90.0° | 120.0° |
| N3 | C19 | H15 | H17 | 180.0° | 120.0° |
| N3 | C19 | H16 | H17 | 180.0° | 119.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C14 | C13 | C18 | C17 | 0.0° | 0.4° |
| C14 | C13 | C18 | H14 | 180.0° | 179.9° |
| C18 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C18 | C17 | C16 | 0.0° | 0.3° |
| C13 | C18 | C17 | H14 | 180.0° | 179.7° |
| C13 | C18 | C17 | H13 | 180.0° | 179.8° |
| C14 | C15 | C16 | H11 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.2° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| H11 | C15 | C16 | C17 | 180.0° | 180.0° |
| H11 | C15 | C16 | H12 | 0.0° | 0.0° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| H12 | C16 | C17 | C18 | 180.0° | 179.8° |
| H12 | C16 | C17 | H13 | 0.0° | 0.1° |
| H13 | C17 | C18 | H14 | 0.0° | 0.1° |
| H15 | C19 | H16 | H17 | 90.0° | 120.1° |
