B6C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C42 | C06 | sing | 1.51Å | 1.51Å | |
| N07 | C06 | doub | 1.31Å | 1.34Å | Aromatic |
| N07 | N08 | sing | 1.40Å | 1.30Å | Aromatic |
| C06 | C05 | sing | 1.41Å | 1.43Å | Aromatic |
| N08 | C09 | sing | 1.35Å | 1.33Å | Aromatic |
| C05 | C09 | doub | 1.36Å | 1.44Å | Aromatic |
| C05 | C04 | sing | 1.48Å | 1.53Å | |
| C09 | C52 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | CL1 | sing | 1.74Å | 1.75Å | |
| C02 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | CL2 | sing | 1.74Å | 1.75Å | |
| C13 | N14 | sing | 1.40Å | 1.43Å | |
| N14 | C15 | sing | 1.39Å | 1.45Å | |
| O23 | C21 | doub | 1.22Å | 1.27Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | N22 | sing | 1.35Å | 1.26Å | |
| C21 | C20 | sing | 1.47Å | 1.51Å | |
| N22 | O62 | sing | 1.42Å | 1.52Å | |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| N14 | H8 | sing | 0.97Å | 1.00Å | |
| N22 | H9 | sing | 0.97Å | 1.00Å | |
| C42 | H10 | sing | 1.09Å | 1.10Å | |
| C42 | H11 | sing | 1.09Å | 1.10Å | |
| C42 | H12 | sing | 1.09Å | 1.10Å | |
| C52 | H13 | sing | 1.09Å | 1.10Å | |
| C52 | H14 | sing | 1.09Å | 1.10Å | |
| C52 | H15 | sing | 1.09Å | 1.10Å | |
| O62 | H16 | sing | 0.97Å | 0.95Å | |
| N08 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C42 | C06 | N07 | 126.3° | 125.9° |
| C42 | C06 | C05 | 126.4° | 126.0° |
| C06 | C42 | H10 | 109.5° | 109.5° |
| C06 | C42 | H11 | 109.5° | 109.5° |
| C06 | C42 | H12 | 109.5° | 109.5° |
| C06 | N07 | N08 | 111.3° | 108.5° |
| N07 | C06 | C05 | 107.3° | 108.2° |
| N07 | N08 | C09 | 110.1° | 108.2° |
| N07 | N08 | H6 | 124.9° | 125.9° |
| C06 | C05 | C09 | 103.4° | 107.6° |
| C06 | C05 | C04 | 127.6° | 126.3° |
| N08 | C09 | C05 | 107.9° | 107.6° |
| N08 | C09 | C52 | 125.1° | 126.2° |
| C09 | N08 | H6 | 124.9° | 125.9° |
| C09 | C05 | C04 | 129.0° | 126.2° |
| C05 | C09 | C52 | 127.1° | 126.2° |
| C05 | C04 | C03 | 121.6° | 120.0° |
| C05 | C04 | C10 | 120.5° | 120.1° |
| C09 | C52 | H13 | 109.5° | 109.5° |
| C09 | C52 | H14 | 109.5° | 109.5° |
| C09 | C52 | H15 | 109.5° | 109.4° |
| C03 | C04 | C10 | 117.8° | 119.9° |
| C04 | C03 | C02 | 120.6° | 120.0° |
| C04 | C03 | H1 | 119.7° | 120.0° |
| C04 | C10 | C11 | 121.7° | 120.0° |
| C04 | C10 | H7 | 119.2° | 120.0° |
| C03 | C02 | CL1 | 119.6° | 120.0° |
| C03 | C02 | C13 | 121.0° | 120.0° |
| C02 | C03 | H1 | 119.7° | 120.0° |
| C10 | C11 | C13 | 120.0° | 120.0° |
| C10 | C11 | CL2 | 119.3° | 120.0° |
| C11 | C10 | H7 | 119.1° | 120.0° |
| CL1 | C02 | C13 | 119.4° | 120.0° |
| C02 | C13 | C11 | 118.8° | 120.1° |
| C02 | C13 | N14 | 120.6° | 120.0° |
| C13 | C11 | CL2 | 120.7° | 120.0° |
| C11 | C13 | N14 | 120.6° | 119.9° |
| C13 | N14 | C15 | 128.9° | 120.0° |
| C13 | N14 | H8 | 115.5° | 120.1° |
| N14 | C15 | C16 | 122.7° | 120.2° |
| N14 | C15 | C20 | 120.0° | 120.2° |
| C15 | N14 | H8 | 115.5° | 120.0° |
| O23 | C21 | N22 | 120.8° | 120.0° |
| O23 | C21 | C20 | 114.5° | 120.0° |
| C16 | C15 | C20 | 117.2° | 119.7° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C15 | C16 | H2 | 119.7° | 120.0° |
| C15 | C20 | C21 | 119.2° | 120.2° |
| C15 | C20 | C19 | 122.2° | 119.6° |
| N22 | C21 | C20 | 119.5° | 120.0° |
| C21 | N22 | O62 | 120.5° | 120.1° |
| C21 | N22 | H9 | 119.8° | 119.9° |
| C21 | C20 | C19 | 118.6° | 120.2° |
| O62 | N22 | H9 | 119.8° | 120.0° |
| N22 | O62 | H16 | 109.5° | 114.1° |
| C16 | C17 | C18 | 121.2° | 120.4° |
| C17 | C16 | H2 | 119.7° | 119.9° |
| C16 | C17 | H3 | 119.4° | 119.8° |
| C20 | C19 | C18 | 119.6° | 119.9° |
| C20 | C19 | H5 | 120.2° | 120.0° |
| C17 | C18 | C19 | 119.2° | 120.4° |
| C18 | C17 | H3 | 119.4° | 119.8° |
| C17 | C18 | H4 | 120.4° | 119.8° |
| C19 | C18 | H4 | 120.4° | 119.8° |
| C18 | C19 | H5 | 120.2° | 120.0° |
| H10 | C42 | H11 | 109.5° | 109.4° |
| H10 | C42 | H12 | 109.5° | 109.5° |
| H11 | C42 | H12 | 109.5° | 109.5° |
| H13 | C52 | H14 | 109.5° | 109.5° |
| H13 | C52 | H15 | 109.5° | 109.4° |
| H14 | C52 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C42 | C06 | N07 | C05 | 179.2° | 180.0° |
| C42 | C06 | N07 | N08 | 179.7° | 179.7° |
| C42 | C06 | C05 | C09 | 179.9° | 180.0° |
| C42 | C06 | C05 | C04 | 0.1° | 0.0° |
| C06 | C42 | H10 | H11 | 120.0° | 120.0° |
| C06 | C42 | H10 | H12 | 120.0° | 120.0° |
| C06 | C42 | H11 | H12 | 120.0° | 120.0° |
| C06 | N07 | N08 | C09 | 0.8° | 0.4° |
| N07 | C06 | C05 | C09 | 0.8° | 0.0° |
| N07 | C06 | C05 | C04 | 179.1° | 180.0° |
| N07 | C06 | C42 | H10 | 0.0° | 90.0° |
| N07 | C06 | C42 | H11 | 120.0° | 30.0° |
| N07 | C06 | C42 | H12 | 120.0° | 150.0° |
| C06 | N07 | N08 | H6 | 179.1° | 180.0° |
| N08 | N07 | C06 | C05 | 1.0° | 0.2° |
| N07 | N08 | C09 | H6 | 180.0° | 179.6° |
| N07 | N08 | C09 | C05 | 0.3° | 0.4° |
| N07 | N08 | C09 | C52 | 179.1° | 179.9° |
| C06 | C05 | C09 | N08 | 0.3° | 0.2° |
| C06 | C05 | C09 | C04 | 179.9° | 180.0° |
| C06 | C05 | C09 | C52 | 179.7° | 180.0° |
| C06 | C05 | C04 | C03 | 34.0° | 65.0° |
| C06 | C05 | C04 | C10 | 146.1° | 114.1° |
| C05 | C06 | C42 | H10 | 179.1° | 90.0° |
| C05 | C06 | C42 | H11 | 60.9° | 150.0° |
| C05 | C06 | C42 | H12 | 59.1° | 30.0° |
| N08 | C09 | C05 | C52 | 179.4° | 179.8° |
| N08 | C09 | C05 | C04 | 179.6° | 179.8° |
| N08 | C09 | C52 | H13 | 89.6° | 90.4° |
| N08 | C09 | C52 | H14 | 150.4° | 29.7° |
| N08 | C09 | C52 | H15 | 30.4° | 149.7° |
| C09 | C05 | C04 | C03 | 146.1° | 115.0° |
| C09 | C05 | C04 | C10 | 33.8° | 65.9° |
| C05 | C09 | C52 | H13 | 89.6° | 89.9° |
| C05 | C09 | C52 | H14 | 30.4° | 150.0° |
| C05 | C09 | C52 | H15 | 150.4° | 30.0° |
| C05 | C09 | N08 | H6 | 179.7° | 180.0° |
| C04 | C05 | C09 | C52 | 0.2° | 0.0° |
| C05 | C04 | C03 | C10 | 179.9° | 179.1° |
| C05 | C04 | C03 | C02 | 179.7° | 179.9° |
| C05 | C04 | C10 | C11 | 179.8° | 179.7° |
| C05 | C04 | C03 | H1 | 0.3° | 0.5° |
| C05 | C04 | C10 | H7 | 0.2° | 0.3° |
| C09 | C52 | H13 | H14 | 120.0° | 120.1° |
| C09 | C52 | H13 | H15 | 120.0° | 119.9° |
| C09 | C52 | H14 | H15 | 120.0° | 120.0° |
| C52 | C09 | N08 | H6 | 0.9° | 0.3° |
| C04 | C03 | C02 | H1 | 180.0° | 179.5° |
| C03 | C04 | C10 | C11 | 0.2° | 0.5° |
| C04 | C03 | C02 | CL1 | 179.8° | 179.4° |
| C04 | C03 | C02 | C13 | 0.7° | 0.5° |
| C03 | C04 | C10 | H7 | 179.9° | 179.5° |
| C10 | C04 | C03 | C02 | 0.2° | 0.8° |
| C04 | C10 | C11 | H7 | 180.0° | 180.0° |
| C04 | C10 | C11 | C13 | 0.9° | 0.0° |
| C04 | C10 | C11 | CL2 | 179.3° | 179.7° |
| C10 | C04 | C03 | H1 | 179.8° | 179.7° |
| C03 | C02 | CL1 | C13 | 179.5° | 179.9° |
| C03 | C02 | C13 | C11 | 1.7° | 0.1° |
| C03 | C02 | C13 | N14 | 179.6° | 180.0° |
| C10 | C11 | C13 | C02 | 1.8° | 0.3° |
| C10 | C11 | C13 | CL2 | 179.9° | 179.7° |
| C10 | C11 | C13 | N14 | 179.7° | 179.7° |
| CL1 | C02 | C13 | C11 | 178.8° | 180.0° |
| CL1 | C02 | C13 | N14 | 0.9° | 0.1° |
| CL1 | C02 | C03 | H1 | 0.2° | 0.1° |
| C02 | C13 | C11 | N14 | 177.9° | 179.9° |
| C02 | C13 | C11 | CL2 | 178.4° | 180.0° |
| C02 | C13 | N14 | C15 | 72.0° | 22.4° |
| C13 | C02 | C03 | H1 | 179.3° | 180.0° |
| C02 | C13 | N14 | H8 | 108.0° | 157.6° |
| C11 | C13 | N14 | C15 | 110.1° | 157.7° |
| C13 | C11 | C10 | H7 | 179.1° | 180.0° |
| C11 | C13 | N14 | H8 | 69.9° | 22.3° |
| CL2 | C11 | C13 | N14 | 0.5° | 0.0° |
| CL2 | C11 | C10 | H7 | 0.7° | 0.3° |
| C13 | N14 | C15 | H8 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 10.4° | 108.1° |
| C13 | N14 | C15 | C20 | 170.6° | 72.1° |
| N14 | C15 | C16 | C20 | 179.0° | 179.8° |
| N14 | C15 | C20 | C21 | 1.6° | 0.3° |
| N14 | C15 | C16 | C17 | 179.5° | 179.7° |
| N14 | C15 | C20 | C19 | 179.9° | 179.7° |
| N14 | C15 | C16 | H2 | 0.5° | 0.2° |
| O23 | C21 | C20 | C15 | 34.6° | 2.8° |
| O23 | C21 | N22 | C20 | 153.0° | 180.0° |
| O23 | C21 | N22 | O62 | 27.9° | 0.0° |
| O23 | C21 | C20 | C19 | 144.0° | 177.2° |
| O23 | C21 | N22 | H9 | 152.1° | 180.0° |
| C16 | C15 | C20 | C21 | 179.4° | 180.0° |
| C15 | C16 | C17 | H2 | 180.0° | 179.9° |
| C16 | C15 | C20 | C19 | 0.9° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H3 | 179.9° | 180.0° |
| C16 | C15 | N14 | H8 | 169.6° | 71.8° |
| C15 | C20 | C21 | N22 | 170.8° | 177.1° |
| C15 | C20 | C21 | C19 | 178.5° | 180.0° |
| C20 | C15 | C16 | C17 | 0.5° | 0.1° |
| C15 | C20 | C19 | C18 | 0.9° | 0.0° |
| C20 | C15 | C16 | H2 | 179.6° | 180.0° |
| C15 | C20 | C19 | H5 | 179.1° | 180.0° |
| C20 | C15 | N14 | H8 | 9.4° | 107.9° |
| C21 | N22 | O62 | H9 | 180.0° | 180.0° |
| N22 | C21 | C20 | C19 | 10.6° | 2.9° |
| C21 | N22 | O62 | H16 | 13.4° | 180.0° |
| C20 | C21 | N22 | O62 | 125.1° | 180.0° |
| C21 | C20 | C19 | C18 | 179.4° | 180.0° |
| C21 | C20 | C19 | H5 | 0.6° | 0.1° |
| C20 | C21 | N22 | H9 | 54.9° | 0.0° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H4 | 179.9° | 179.9° |
| C20 | C19 | C18 | C17 | 0.5° | 0.0° |
| C20 | C19 | C18 | H5 | 180.0° | 180.0° |
| C20 | C19 | C18 | H4 | 179.5° | 179.9° |
| C17 | C18 | C19 | H4 | 180.0° | 179.9° |
| C18 | C17 | C16 | H2 | 179.9° | 180.0° |
| C17 | C18 | C19 | H5 | 179.5° | 180.0° |
| C19 | C18 | C17 | H3 | 179.9° | 180.0° |
| H2 | C16 | C17 | H3 | 0.1° | 0.0° |
| H3 | C17 | C18 | H4 | 0.1° | 0.1° |
| H4 | C18 | C19 | H5 | 0.5° | 0.1° |
| H9 | N22 | O62 | H16 | 166.6° | 0.0° |
| H10 | C42 | H11 | H12 | 120.0° | 120.0° |
| H13 | C52 | H14 | H15 | 120.0° | 120.0° |
