BW6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C17 | C14 | sing | 1.53Å | 1.54Å | |
| C16 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | N07 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.40Å | 1.43Å | Aromatic |
| C18 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.41Å | Aromatic |
| N07 | C04 | sing | 1.40Å | 1.45Å | |
| N07 | C08 | sing | 1.47Å | 1.47Å | |
| C03 | C04 | doub | 1.38Å | 1.58Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.30Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.44Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.55Å | |
| C08 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | C02 | sing | 1.48Å | 1.53Å | |
| C15 | N21 | sing | 1.37Å | 1.42Å | Aromatic |
| C02 | C01 | doub | 1.40Å | 1.24Å | Aromatic |
| C20 | N21 | sing | 1.36Å | 1.42Å | Aromatic |
| C09 | O11 | doub | 1.21Å | 1.39Å | |
| C09 | N10 | sing | 1.35Å | 1.45Å | |
| C05 | N10 | sing | 1.40Å | 1.42Å | |
| C05 | C06 | doub | 1.39Å | 1.59Å | Aromatic |
| N10 | C12 | sing | 1.46Å | 1.47Å | |
| C01 | C06 | sing | 1.38Å | 1.31Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.08Å | 1.08Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| N21 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C14 | 60.9° | 60.0° |
| C17 | C16 | C14 | 60.7° | 60.0° |
| C17 | C16 | H5 | 119.9° | 117.5° |
| C17 | C16 | H6 | 119.9° | 117.5° |
| C16 | C17 | H17 | 119.9° | 117.5° |
| C16 | C17 | H18 | 119.8° | 117.5° |
| C17 | C14 | C16 | 58.4° | 60.1° |
| C17 | C14 | N07 | 135.9° | 117.5° |
| C17 | C14 | H4 | 106.9° | 117.5° |
| C14 | C17 | H17 | 119.8° | 117.5° |
| C14 | C17 | H18 | 119.9° | 117.5° |
| C16 | C14 | N07 | 131.9° | 117.5° |
| C16 | C14 | H4 | 106.9° | 117.5° |
| C14 | C16 | H5 | 119.9° | 117.5° |
| C14 | C16 | H6 | 119.9° | 117.5° |
| C14 | N07 | C04 | 123.1° | 111.0° |
| C14 | N07 | C08 | 120.3° | 111.0° |
| N07 | C14 | H4 | 107.8° | 115.6° |
| C19 | C18 | C15 | 106.8° | 107.4° |
| C18 | C19 | C20 | 108.7° | 107.7° |
| C19 | C18 | H7 | 126.6° | 126.3° |
| C18 | C19 | H8 | 125.6° | 126.2° |
| C18 | C15 | C02 | 124.8° | 126.0° |
| C18 | C15 | N21 | 109.8° | 107.9° |
| C15 | C18 | H7 | 126.6° | 126.3° |
| C19 | C20 | N21 | 107.8° | 108.5° |
| C20 | C19 | H8 | 125.7° | 126.2° |
| C19 | C20 | H9 | 126.1° | 125.8° |
| C04 | N07 | C08 | 116.5° | 111.9° |
| N07 | C04 | C03 | 127.3° | 120.0° |
| N07 | C04 | C05 | 118.9° | 120.2° |
| N07 | C08 | C09 | 106.0° | 110.0° |
| N07 | C08 | C13 | 109.5° | 109.4° |
| N07 | C08 | H13 | 111.1° | 109.3° |
| C04 | C03 | C02 | 119.7° | 119.9° |
| C03 | C04 | C05 | 113.8° | 119.8° |
| C04 | C03 | H11 | 120.2° | 120.1° |
| C03 | C02 | C15 | 114.2° | 120.1° |
| C03 | C02 | C01 | 128.1° | 120.0° |
| C02 | C03 | H11 | 120.1° | 120.0° |
| C04 | C05 | N10 | 118.3° | 119.5° |
| C04 | C05 | C06 | 114.7° | 120.3° |
| C09 | C08 | C13 | 109.9° | 109.4° |
| C08 | C09 | O11 | 121.6° | 120.3° |
| C08 | C09 | N10 | 120.0° | 119.5° |
| C09 | C08 | H13 | 109.9° | 109.4° |
| C13 | C08 | H13 | 110.3° | 109.4° |
| C08 | C13 | H14 | 109.5° | 109.5° |
| C08 | C13 | H15 | 109.4° | 109.5° |
| C08 | C13 | H16 | 109.5° | 109.5° |
| C02 | C15 | N21 | 125.4° | 126.1° |
| C15 | C02 | C01 | 117.7° | 120.0° |
| C15 | N21 | C20 | 106.8° | 108.6° |
| C15 | N21 | H19 | 126.6° | 125.7° |
| C02 | C01 | C06 | 122.4° | 120.0° |
| C02 | C01 | H10 | 118.8° | 120.0° |
| N21 | C20 | H9 | 126.1° | 125.7° |
| C20 | N21 | H19 | 126.6° | 125.7° |
| O11 | C09 | N10 | 118.4° | 120.2° |
| C09 | N10 | C05 | 118.9° | 118.6° |
| C09 | N10 | C12 | 120.5° | 120.7° |
| N10 | C05 | C06 | 126.9° | 120.3° |
| C05 | N10 | C12 | 120.5° | 120.7° |
| C05 | C06 | C01 | 121.3° | 120.1° |
| C05 | C06 | H12 | 119.4° | 120.0° |
| N10 | C12 | H1 | 109.5° | 109.5° |
| N10 | C12 | H2 | 109.5° | 109.5° |
| N10 | C12 | H3 | 109.5° | 109.5° |
| C06 | C01 | H10 | 118.8° | 120.0° |
| C01 | C06 | H12 | 119.4° | 120.0° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H1 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H3 | 109.4° | 109.5° |
| H5 | C16 | H6 | 109.5° | 115.6° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H14 | C13 | H16 | 109.4° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C14 | H17 | 109.7° | 107.4° |
| C16 | C17 | C14 | H18 | 109.7° | 107.5° |
| C17 | C16 | C14 | H5 | 109.7° | 107.4° |
| C17 | C16 | C14 | H6 | 109.6° | 107.5° |
| C16 | C17 | C14 | N07 | 119.5° | 107.5° |
| C16 | C17 | C14 | H4 | 99.8° | 107.5° |
| C17 | C16 | H5 | H6 | 144.3° | 145.7° |
| C16 | C17 | H17 | H18 | 144.3° | 145.7° |
| C17 | C14 | N07 | H4 | 140.5° | 145.7° |
| C17 | C14 | N07 | C04 | 31.5° | 7.7° |
| C17 | C14 | N07 | C08 | 151.7° | 117.4° |
| C14 | C17 | H17 | H18 | 144.3° | 145.7° |
| C16 | C14 | N07 | H4 | 134.3° | 145.6° |
| C16 | C14 | N07 | C04 | 116.7° | 61.0° |
| C16 | C14 | N07 | C08 | 66.5° | 173.9° |
| C14 | C16 | H5 | H6 | 144.4° | 145.7° |
| C14 | N07 | C04 | C08 | 176.9° | 124.6° |
| C14 | N07 | C04 | C03 | 40.6° | 91.0° |
| C14 | N07 | C04 | C05 | 141.4° | 88.7° |
| C14 | N07 | C08 | C09 | 124.8° | 73.9° |
| C14 | N07 | C08 | C13 | 116.7° | 165.9° |
| N07 | C14 | C16 | H5 | 15.9° | 145.0° |
| N07 | C14 | C16 | H6 | 124.8° | 0.0° |
| C14 | N07 | C08 | H13 | 5.4° | 46.2° |
| N07 | C14 | C17 | H17 | 130.7° | 0.0° |
| N07 | C14 | C17 | H18 | 9.8° | 145.0° |
| C19 | C18 | C15 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | H8 | 180.0° | 180.0° |
| C19 | C18 | C15 | C02 | 179.5° | 180.0° |
| C19 | C18 | C15 | N21 | 0.3° | 0.2° |
| C18 | C19 | C20 | N21 | 0.1° | 0.2° |
| C18 | C19 | C20 | H9 | 179.9° | 179.9° |
| C15 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C15 | C02 | C03 | 35.4° | 0.4° |
| C18 | C15 | C02 | N21 | 179.1° | 179.7° |
| C18 | C15 | C02 | C01 | 145.4° | 179.7° |
| C18 | C15 | N21 | C20 | 0.3° | 0.4° |
| C15 | C18 | C19 | H8 | 179.8° | 180.0° |
| C18 | C15 | N21 | H19 | 179.8° | 179.7° |
| C19 | C20 | N21 | C15 | 0.1° | 0.4° |
| C19 | C20 | N21 | H9 | 180.0° | 179.7° |
| C20 | C19 | C18 | H7 | 179.7° | 180.0° |
| C19 | C20 | N21 | H19 | 179.9° | 179.7° |
| N07 | C04 | C03 | C05 | 178.1° | 179.7° |
| N07 | C04 | C03 | C02 | 179.0° | 179.6° |
| C04 | N07 | C08 | C09 | 52.2° | 50.7° |
| C04 | N07 | C08 | C13 | 66.3° | 69.5° |
| N07 | C04 | C05 | N10 | 3.3° | 0.5° |
| N07 | C04 | C05 | C06 | 179.4° | 179.6° |
| C04 | N07 | C14 | H4 | 108.9° | 153.4° |
| N07 | C04 | C03 | H11 | 1.1° | 0.4° |
| C04 | N07 | C08 | H13 | 171.5° | 170.8° |
| C08 | N07 | C04 | C03 | 142.5° | 144.4° |
| C08 | N07 | C04 | C05 | 35.5° | 35.9° |
| N07 | C08 | C09 | C13 | 118.3° | 120.2° |
| N07 | C08 | C09 | H13 | 120.2° | 120.1° |
| N07 | C08 | C13 | H13 | 122.6° | 119.7° |
| N07 | C08 | C09 | O11 | 144.8° | 145.1° |
| N07 | C08 | C09 | N10 | 37.1° | 34.9° |
| C08 | N07 | C14 | H4 | 67.8° | 28.3° |
| N07 | C08 | C13 | H14 | 180.0° | 60.6° |
| N07 | C08 | C13 | H15 | 60.0° | 59.4° |
| N07 | C08 | C13 | H16 | 60.0° | 179.4° |
| C04 | C03 | C02 | H11 | 180.0° | 180.0° |
| C04 | C03 | C02 | C15 | 179.6° | 179.9° |
| C04 | C03 | C02 | C01 | 0.4° | 0.1° |
| C03 | C04 | C05 | N10 | 178.5° | 179.8° |
| C03 | C04 | C05 | C06 | 1.2° | 0.1° |
| C02 | C03 | C04 | C05 | 0.9° | 0.1° |
| C03 | C02 | C15 | C01 | 179.3° | 179.9° |
| C03 | C02 | C15 | N21 | 143.7° | 179.9° |
| C03 | C02 | C01 | C06 | 0.3° | 0.1° |
| C03 | C02 | C01 | H10 | 179.7° | 179.6° |
| C04 | C05 | N10 | C09 | 18.5° | 18.0° |
| C04 | C05 | N10 | C06 | 176.9° | 179.9° |
| C04 | C05 | N10 | C12 | 158.1° | 162.0° |
| C04 | C05 | C06 | C01 | 1.2° | 0.2° |
| C05 | C04 | C03 | H11 | 179.1° | 179.9° |
| C04 | C05 | C06 | H12 | 178.9° | 179.7° |
| C09 | C08 | C13 | H13 | 121.4° | 119.8° |
| C08 | C09 | O11 | N10 | 178.2° | 180.0° |
| C08 | C09 | N10 | C05 | 3.3° | 0.8° |
| C08 | C09 | N10 | C12 | 179.9° | 179.3° |
| C09 | C08 | C13 | H14 | 64.0° | 60.0° |
| C09 | C08 | C13 | H15 | 56.0° | 180.0° |
| C09 | C08 | C13 | H16 | 176.1° | 60.0° |
| C13 | C08 | C09 | O11 | 97.0° | 94.7° |
| C13 | C08 | C09 | N10 | 81.2° | 85.2° |
| C08 | C13 | H14 | H15 | 120.0° | 120.0° |
| C08 | C13 | H14 | H16 | 120.0° | 120.0° |
| C08 | C13 | H15 | H16 | 120.0° | 120.0° |
| C02 | C15 | N21 | C20 | 179.5° | 179.9° |
| C15 | C02 | C01 | C06 | 179.5° | 179.9° |
| C02 | C15 | C18 | H7 | 0.5° | 0.1° |
| C15 | C02 | C01 | H10 | 0.5° | 0.5° |
| C15 | C02 | C03 | H11 | 0.4° | 0.0° |
| C02 | C15 | N21 | H19 | 0.6° | 0.0° |
| N21 | C15 | C02 | C01 | 35.6° | 0.0° |
| C15 | N21 | C20 | H19 | 180.0° | 179.9° |
| N21 | C15 | C18 | H7 | 179.7° | 179.8° |
| C15 | N21 | C20 | H9 | 179.9° | 179.9° |
| C02 | C01 | C06 | C05 | 0.7° | 0.1° |
| C02 | C01 | C06 | H10 | 180.0° | 179.6° |
| C01 | C02 | C03 | H11 | 179.6° | 179.9° |
| C02 | C01 | C06 | H12 | 179.4° | 179.7° |
| N21 | C20 | C19 | H8 | 179.9° | 179.7° |
| O11 | C09 | N10 | C05 | 178.5° | 179.2° |
| O11 | C09 | N10 | C12 | 1.9° | 0.7° |
| O11 | C09 | C08 | H13 | 24.6° | 25.0° |
| C09 | N10 | C05 | C12 | 176.6° | 179.9° |
| C09 | N10 | C05 | C06 | 164.6° | 162.0° |
| C09 | N10 | C12 | H1 | 180.0° | 90.0° |
| C09 | N10 | C12 | H2 | 60.0° | 29.9° |
| C09 | N10 | C12 | H3 | 60.0° | 149.9° |
| N10 | C09 | C08 | H13 | 157.2° | 155.0° |
| N10 | C05 | C06 | C01 | 178.2° | 179.7° |
| C05 | N10 | C12 | H1 | 3.4° | 90.0° |
| C05 | N10 | C12 | H2 | 123.4° | 150.0° |
| C05 | N10 | C12 | H3 | 116.6° | 30.0° |
| N10 | C05 | C06 | H12 | 1.8° | 0.4° |
| C06 | C05 | N10 | C12 | 18.8° | 18.1° |
| C05 | C06 | C01 | H12 | 180.0° | 179.8° |
| C05 | C06 | C01 | H10 | 179.3° | 179.7° |
| N10 | C12 | H1 | H2 | 120.0° | 120.0° |
| N10 | C12 | H1 | H3 | 120.0° | 120.0° |
| N10 | C12 | H2 | H3 | 120.0° | 120.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H4 | C14 | C16 | H5 | 150.5° | 0.0° |
| H4 | C14 | C16 | H6 | 9.8° | 145.0° |
| H4 | C14 | C17 | H17 | 10.0° | 145.1° |
| H4 | C14 | C17 | H18 | 150.5° | 0.0° |
| H5 | C16 | C17 | H17 | 140.7° | 145.0° |
| H5 | C16 | C17 | H18 | 0.1° | 0.0° |
| H6 | C16 | C17 | H17 | 0.0° | 0.1° |
| H6 | C16 | C17 | H18 | 140.6° | 145.0° |
| H7 | C18 | C19 | H8 | 0.3° | 0.1° |
| H8 | C19 | C20 | H9 | 0.1° | 0.0° |
| H9 | C20 | N21 | H19 | 0.1° | 0.1° |
| H10 | C01 | C06 | H12 | 0.6° | 0.1° |
| H13 | C08 | C13 | H14 | 57.4° | 179.8° |
| H13 | C08 | C13 | H15 | 177.4° | 60.3° |
| H13 | C08 | C13 | H16 | 62.6° | 59.7° |
| H14 | C13 | H15 | H16 | 120.0° | 120.0° |
