BC0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.28Å | |
| C20 | N1 | sing | 1.47Å | 1.38Å | |
| C20 | C5 | sing | 1.52Å | 1.48Å | |
| N1 | C2 | sing | 1.39Å | 1.41Å | |
| C2 | C3 | doub | 1.34Å | 1.57Å | |
| C5 | S1 | sing | 1.75Å | 1.72Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.34Å | Aromatic |
| S1 | C6 | sing | 1.75Å | 1.70Å | Aromatic |
| C3 | C4 | sing | 1.49Å | 1.53Å | |
| C4 | C7 | sing | 1.45Å | 1.49Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | N3 | sing | 1.34Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.45Å | Aromatic |
| N3 | C9 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | N4 | sing | 1.38Å | 1.47Å | |
| C8 | N2 | doub | 1.33Å | 1.31Å | Aromatic |
| N4 | C17 | sing | 1.47Å | 1.46Å | |
| C9 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | S2 | sing | 1.76Å | 1.87Å | |
| C10 | S2 | sing | 1.81Å | 1.86Å | |
| C10 | C11 | sing | 1.51Å | 1.61Å | |
| C18 | C17 | sing | 1.51Å | 1.55Å | |
| C18 | C19 | doub | 1.31Å | 1.31Å | |
| C11 | C16 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | CL | sing | 1.74Å | 1.81Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C20 | 111.4° | 119.7° |
| C1 | N1 | C2 | 110.4° | 119.7° |
| N1 | C1 | H9 | 109.5° | 109.4° |
| N1 | C1 | H10 | 109.4° | 109.4° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C20 | C5 | 117.7° | 107.4° |
| C20 | N1 | C2 | 119.0° | 120.6° |
| N1 | C20 | H7 | 107.4° | 109.8° |
| N1 | C20 | H8 | 107.4° | 109.8° |
| C20 | C5 | S1 | 134.7° | 126.9° |
| C20 | C5 | C4 | 120.8° | 121.6° |
| C5 | C20 | H7 | 107.4° | 109.9° |
| C5 | C20 | H8 | 107.4° | 109.9° |
| N1 | C2 | C3 | 116.8° | 120.9° |
| N1 | C2 | H17 | 121.6° | 119.5° |
| C2 | C3 | C4 | 115.2° | 117.1° |
| C3 | C2 | H17 | 121.6° | 119.5° |
| C2 | C3 | H18 | 122.4° | 121.5° |
| S1 | C5 | C4 | 104.5° | 111.5° |
| C5 | S1 | C6 | 101.5° | 92.5° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C4 | C7 | 115.1° | 113.3° |
| S1 | C6 | C7 | 103.6° | 110.1° |
| S1 | C6 | N3 | 137.1° | 128.9° |
| C3 | C4 | C7 | 125.1° | 126.6° |
| C4 | C3 | H18 | 122.4° | 121.4° |
| C4 | C7 | C6 | 115.3° | 112.6° |
| C4 | C7 | C8 | 127.6° | 128.3° |
| C7 | C6 | N3 | 119.2° | 121.0° |
| C6 | C7 | C8 | 117.1° | 119.1° |
| C6 | N3 | C9 | 121.7° | 117.5° |
| C7 | C8 | N4 | 120.0° | 122.1° |
| C7 | C8 | N2 | 120.3° | 115.9° |
| N3 | C9 | N2 | 119.4° | 123.7° |
| N3 | C9 | S2 | 124.6° | 118.2° |
| N4 | C8 | N2 | 119.7° | 122.1° |
| C8 | N4 | C17 | 120.2° | 120.0° |
| C8 | N4 | H19 | 106.7° | 120.0° |
| C8 | N2 | C9 | 122.3° | 122.9° |
| N4 | C17 | C18 | 109.0° | 109.5° |
| N4 | C17 | H5 | 109.6° | 109.4° |
| N4 | C17 | H6 | 109.6° | 109.5° |
| C17 | N4 | H19 | 106.7° | 120.0° |
| N2 | C9 | S2 | 115.9° | 118.2° |
| C9 | S2 | C10 | 114.7° | 100.0° |
| S2 | C10 | C11 | 121.7° | 109.4° |
| S2 | C10 | H1 | 106.4° | 109.5° |
| S2 | C10 | H2 | 106.4° | 109.4° |
| C10 | C11 | C16 | 118.6° | 120.0° |
| C10 | C11 | C12 | 123.1° | 120.0° |
| C11 | C10 | H1 | 106.3° | 109.5° |
| C11 | C10 | H2 | 106.3° | 109.5° |
| C17 | C18 | C19 | 119.5° | 120.0° |
| C18 | C17 | H5 | 109.6° | 109.5° |
| C18 | C17 | H6 | 109.6° | 109.4° |
| C17 | C18 | H14 | 120.2° | 120.0° |
| C19 | C18 | H14 | 120.3° | 119.9° |
| C18 | C19 | H15 | 120.0° | 120.0° |
| C18 | C19 | H16 | 120.0° | 120.0° |
| C16 | C11 | C12 | 118.2° | 120.0° |
| C11 | C16 | C15 | 121.3° | 120.0° |
| C11 | C16 | H13 | 119.3° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C16 | C15 | H4 | 119.9° | 120.0° |
| C15 | C16 | H13 | 119.4° | 119.9° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H3 | 119.9° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.1° |
| C15 | C14 | C13 | 119.4° | 120.0° |
| C15 | C14 | CL | 120.4° | 120.0° |
| C14 | C15 | H4 | 119.9° | 120.0° |
| C13 | C14 | CL | 120.3° | 120.0° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H7 | C20 | H8 | 109.5° | 109.9° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H15 | C19 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C20 | C2 | 130.2° | 179.6° |
| C1 | N1 | C20 | C5 | 170.6° | 138.9° |
| C1 | N1 | C2 | C3 | 159.9° | 149.0° |
| C1 | N1 | C20 | H7 | 49.4° | 19.4° |
| C1 | N1 | C20 | H8 | 68.3° | 101.6° |
| N1 | C1 | H9 | H10 | 120.0° | 119.9° |
| N1 | C1 | H9 | H11 | 120.0° | 120.0° |
| N1 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | N1 | C2 | H17 | 20.1° | 31.1° |
| N1 | C20 | C5 | H7 | 121.2° | 119.4° |
| N1 | C20 | C5 | H8 | 121.1° | 119.5° |
| C20 | N1 | C2 | C3 | 29.2° | 30.6° |
| N1 | C20 | C5 | S1 | 155.1° | 154.8° |
| N1 | C20 | C5 | C4 | 25.3° | 25.3° |
| N1 | C20 | H7 | H8 | 116.3° | 121.0° |
| C20 | N1 | C1 | H9 | 180.0° | 179.7° |
| C20 | N1 | C1 | H10 | 60.0° | 60.3° |
| C20 | N1 | C1 | H11 | 60.0° | 59.7° |
| C20 | N1 | C2 | H17 | 150.8° | 149.3° |
| C5 | C20 | N1 | C2 | 40.4° | 40.7° |
| C20 | C5 | S1 | C4 | 179.6° | 179.9° |
| C20 | C5 | S1 | C6 | 179.9° | 179.9° |
| C20 | C5 | C4 | C3 | 0.1° | 0.2° |
| C20 | C5 | C4 | C7 | 179.8° | 179.8° |
| C5 | C20 | H7 | H8 | 116.3° | 121.1° |
| N1 | C2 | C3 | H17 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 4.2° | 0.6° |
| C2 | N1 | C20 | H7 | 80.8° | 160.2° |
| C2 | N1 | C20 | H8 | 161.5° | 78.8° |
| C2 | N1 | C1 | H9 | 45.4° | 0.1° |
| C2 | N1 | C1 | H10 | 165.4° | 120.1° |
| C2 | N1 | C1 | H11 | 74.6° | 119.9° |
| N1 | C2 | C3 | H18 | 175.8° | 179.3° |
| C2 | C3 | C4 | C5 | 9.7° | 14.1° |
| C2 | C3 | C4 | H18 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 170.3° | 165.8° |
| S1 | C5 | C4 | C3 | 179.8° | 179.9° |
| S1 | C5 | C4 | C7 | 0.1° | 0.1° |
| C5 | S1 | C6 | C7 | 0.2° | 0.0° |
| C5 | S1 | C6 | N3 | 179.8° | 180.0° |
| S1 | C5 | C20 | H7 | 83.7° | 35.3° |
| S1 | C5 | C20 | H8 | 34.0° | 85.7° |
| C4 | C5 | S1 | C6 | 0.2° | 0.0° |
| C5 | C4 | C3 | C7 | 179.9° | 180.0° |
| C5 | C4 | C7 | C6 | 0.1° | 0.1° |
| C5 | C4 | C7 | C8 | 179.9° | 180.0° |
| C4 | C5 | C20 | H7 | 95.9° | 144.8° |
| C4 | C5 | C20 | H8 | 146.4° | 94.2° |
| C5 | C4 | C3 | H18 | 170.3° | 166.0° |
| S1 | C6 | C7 | C4 | 0.2° | 0.1° |
| S1 | C6 | C7 | N3 | 180.0° | 179.9° |
| S1 | C6 | C7 | C8 | 179.9° | 180.0° |
| S1 | C6 | N3 | C9 | 179.6° | 180.0° |
| C3 | C4 | C7 | C6 | 180.0° | 179.8° |
| C3 | C4 | C7 | C8 | 0.1° | 0.1° |
| C4 | C3 | C2 | H17 | 175.9° | 179.3° |
| C4 | C7 | C6 | C8 | 179.9° | 179.9° |
| C4 | C7 | C6 | N3 | 179.8° | 180.0° |
| C4 | C7 | C8 | N4 | 0.3° | 0.2° |
| C4 | C7 | C8 | N2 | 179.7° | 179.9° |
| C7 | C4 | C3 | H18 | 9.6° | 14.1° |
| C7 | C6 | N3 | C9 | 0.4° | 0.1° |
| C6 | C7 | C8 | N4 | 179.9° | 179.9° |
| C6 | C7 | C8 | N2 | 0.1° | 0.0° |
| N3 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | N3 | C9 | N2 | 0.7° | 0.1° |
| C6 | N3 | C9 | S2 | 179.7° | 180.0° |
| C7 | C8 | N4 | N2 | 180.0° | 179.9° |
| C7 | C8 | N4 | C17 | 145.2° | 174.3° |
| C7 | C8 | N2 | C9 | 0.5° | 0.0° |
| C7 | C8 | N4 | H19 | 23.6° | 5.7° |
| N3 | C9 | N2 | C8 | 0.7° | 0.1° |
| N3 | C9 | N2 | S2 | 179.1° | 179.9° |
| N3 | C9 | S2 | C10 | 67.6° | 0.0° |
| C8 | N4 | C17 | H19 | 121.5° | 179.9° |
| N4 | C8 | N2 | C9 | 179.5° | 179.9° |
| C8 | N4 | C17 | C18 | 162.4° | 179.9° |
| C8 | N4 | C17 | H5 | 77.7° | 60.0° |
| C8 | N4 | C17 | H6 | 42.5° | 60.0° |
| N2 | C8 | N4 | C17 | 34.8° | 5.6° |
| C8 | N2 | C9 | S2 | 179.8° | 180.0° |
| N2 | C8 | N4 | H19 | 156.4° | 174.4° |
| N4 | C17 | C18 | H5 | 119.9° | 120.0° |
| N4 | C17 | C18 | H6 | 119.9° | 120.0° |
| N4 | C17 | C18 | C19 | 116.3° | 125.0° |
| N4 | C17 | H5 | H6 | 120.3° | 120.0° |
| N4 | C17 | C18 | H14 | 63.8° | 55.0° |
| N2 | C9 | S2 | C10 | 113.4° | 179.9° |
| C9 | S2 | C10 | C11 | 158.9° | 180.0° |
| C9 | S2 | C10 | H1 | 37.2° | 60.0° |
| C9 | S2 | C10 | H2 | 79.4° | 60.0° |
| S2 | C10 | C11 | H1 | 121.7° | 120.0° |
| S2 | C10 | C11 | H2 | 121.7° | 120.0° |
| S2 | C10 | C11 | C16 | 99.7° | 90.0° |
| S2 | C10 | C11 | C12 | 83.4° | 89.2° |
| S2 | C10 | H1 | H2 | 114.5° | 120.0° |
| C10 | C11 | C16 | C12 | 177.1° | 179.2° |
| C10 | C11 | C16 | C15 | 178.3° | 180.0° |
| C10 | C11 | C12 | C13 | 178.6° | 179.7° |
| C11 | C10 | H1 | H2 | 114.5° | 120.1° |
| C10 | C11 | C12 | H12 | 1.4° | 0.2° |
| C10 | C11 | C16 | H13 | 1.7° | 0.0° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | H5 | H6 | 120.2° | 120.0° |
| C17 | C18 | C19 | H15 | 180.0° | 0.0° |
| C17 | C18 | C19 | H16 | 0.0° | 180.0° |
| C18 | C17 | N4 | H19 | 40.9° | 0.0° |
| C19 | C18 | C17 | H5 | 3.6° | 115.0° |
| C19 | C18 | C17 | H6 | 123.8° | 5.0° |
| C18 | C19 | H15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | H13 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 1.7° | 0.5° |
| C11 | C16 | C15 | C14 | 0.1° | 0.6° |
| C16 | C11 | C10 | H1 | 22.0° | 150.0° |
| C16 | C11 | C10 | H2 | 138.6° | 29.9° |
| C11 | C16 | C15 | H4 | 179.9° | 179.4° |
| C16 | C11 | C12 | H12 | 178.3° | 179.4° |
| C12 | C11 | C16 | C15 | 1.2° | 0.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C12 | C11 | C10 | H1 | 154.9° | 30.8° |
| C12 | C11 | C10 | H2 | 38.3° | 150.9° |
| C11 | C12 | C13 | H3 | 178.9° | 179.8° |
| C12 | C11 | C16 | H13 | 178.8° | 179.2° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C16 | C15 | C14 | CL | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | H3 | 180.0° | 179.8° |
| C12 | C13 | C14 | CL | 179.6° | 179.7° |
| C15 | C14 | C13 | CL | 179.6° | 180.0° |
| C15 | C14 | C13 | H3 | 179.9° | 180.0° |
| C14 | C15 | C16 | H13 | 179.9° | 179.4° |
| C13 | C14 | C15 | H4 | 179.4° | 180.0° |
| C14 | C13 | C12 | H12 | 178.9° | 180.0° |
| CL | C14 | C13 | H3 | 0.3° | 0.0° |
| CL | C14 | C15 | H4 | 0.1° | 0.0° |
| H3 | C13 | C12 | H12 | 1.0° | 0.2° |
| H4 | C15 | C16 | H13 | 0.1° | 0.6° |
| H5 | C17 | C18 | H14 | 176.3° | 65.0° |
| H5 | C17 | N4 | H19 | 160.8° | 120.1° |
| H6 | C17 | C18 | H14 | 56.2° | 175.0° |
| H6 | C17 | N4 | H19 | 79.0° | 120.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.1° |
| H14 | C18 | C19 | H15 | 0.0° | 180.0° |
| H14 | C18 | C19 | H16 | 180.0° | 0.0° |
| H17 | C2 | C3 | H18 | 4.2° | 0.9° |
