B4L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N15 | sing | 1.47Å | 1.21Å | |
| C16 | N15 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| N15 | C14 | sing | 1.47Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.44Å | |
| C18 | C13 | sing | 1.53Å | 1.45Å | |
| C13 | N01 | sing | 1.47Å | 1.50Å | |
| N01 | C02 | sing | 1.37Å | 1.45Å | |
| C02 | N08 | doub | 1.31Å | 1.34Å | |
| C02 | N03 | sing | 1.36Å | 1.34Å | |
| C12 | N03 | sing | 1.46Å | 1.45Å | |
| N08 | C07 | sing | 1.35Å | 1.37Å | |
| N03 | C04 | sing | 1.35Å | 1.32Å | |
| C07 | C06 | doub | 1.40Å | 1.37Å | Aromatic |
| C07 | C09 | sing | 1.41Å | 1.42Å | Aromatic |
| C04 | C06 | sing | 1.41Å | 1.41Å | |
| C04 | O05 | doub | 1.22Å | 1.19Å | |
| C06 | N11 | sing | 1.38Å | 1.36Å | Aromatic |
| C09 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.36Å | 1.33Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N15 | C16 | 111.0° | 111.0° |
| C19 | N15 | C14 | 111.1° | 111.0° |
| N15 | C19 | H17 | 109.5° | 109.5° |
| N15 | C19 | H18 | 109.5° | 109.4° |
| N15 | C19 | H19 | 109.5° | 109.5° |
| N15 | C16 | C17 | 112.2° | 109.5° |
| C16 | N15 | C14 | 112.2° | 111.2° |
| N15 | C16 | H13 | 108.8° | 109.5° |
| N15 | C16 | H14 | 108.8° | 109.4° |
| C16 | C17 | C18 | 112.4° | 109.3° |
| C16 | C17 | H3 | 108.7° | 109.5° |
| C16 | C17 | H4 | 108.7° | 109.6° |
| C17 | C16 | H13 | 108.8° | 109.5° |
| C17 | C16 | H14 | 108.8° | 109.5° |
| N15 | C14 | C13 | 111.6° | 109.5° |
| N15 | C14 | H11 | 108.9° | 109.5° |
| N15 | C14 | H12 | 109.0° | 109.4° |
| C14 | C13 | C18 | 111.3° | 109.3° |
| C14 | C13 | N01 | 109.3° | 109.5° |
| C14 | C13 | H2 | 108.5° | 109.5° |
| C13 | C14 | H11 | 109.0° | 109.5° |
| C13 | C14 | H12 | 109.0° | 109.4° |
| C17 | C18 | C13 | 111.9° | 109.2° |
| C18 | C17 | H3 | 108.7° | 109.5° |
| C18 | C17 | H4 | 108.7° | 109.5° |
| C17 | C18 | H15 | 108.9° | 109.5° |
| C17 | C18 | H16 | 108.9° | 109.5° |
| C18 | C13 | N01 | 109.1° | 109.5° |
| C18 | C13 | H2 | 109.6° | 109.5° |
| C13 | C18 | H15 | 108.8° | 109.5° |
| C13 | C18 | H16 | 108.9° | 109.5° |
| C13 | N01 | C02 | 119.7° | 120.0° |
| N01 | C13 | H2 | 108.9° | 109.5° |
| C13 | N01 | H5 | 120.2° | 120.0° |
| N01 | C02 | N08 | 118.8° | 119.1° |
| N01 | C02 | N03 | 120.1° | 119.1° |
| C02 | N01 | H5 | 120.2° | 120.0° |
| N08 | C02 | N03 | 121.2° | 121.9° |
| C02 | N08 | C07 | 120.4° | 120.9° |
| C02 | N03 | C12 | 119.1° | 119.8° |
| C02 | N03 | C04 | 121.1° | 120.4° |
| C12 | N03 | C04 | 119.8° | 119.8° |
| N03 | C12 | H8 | 109.5° | 109.5° |
| N03 | C12 | H9 | 109.5° | 109.4° |
| N03 | C12 | H10 | 109.5° | 109.5° |
| N08 | C07 | C06 | 119.2° | 119.5° |
| N08 | C07 | C09 | 134.8° | 133.9° |
| N03 | C04 | C06 | 119.6° | 118.5° |
| N03 | C04 | O05 | 121.0° | 120.7° |
| C06 | C07 | C09 | 106.1° | 106.6° |
| C07 | C06 | C04 | 118.5° | 118.7° |
| C07 | C06 | N11 | 109.4° | 107.3° |
| C07 | C09 | C10 | 106.1° | 107.9° |
| C07 | C09 | H6 | 126.9° | 126.0° |
| C06 | C04 | O05 | 119.4° | 120.8° |
| C04 | C06 | N11 | 132.1° | 134.0° |
| C06 | N11 | C10 | 109.0° | 108.7° |
| C06 | N11 | H7 | 125.5° | 125.6° |
| C09 | C10 | N11 | 109.4° | 109.5° |
| C09 | C10 | H1 | 125.3° | 125.2° |
| C10 | C09 | H6 | 127.0° | 126.1° |
| N11 | C10 | H1 | 125.3° | 125.3° |
| C10 | N11 | H7 | 125.5° | 125.6° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.6° |
| H17 | C19 | H18 | 109.4° | 109.4° |
| H17 | C19 | H19 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N15 | C16 | C14 | 124.9° | 124.1° |
| C19 | N15 | C16 | C17 | 177.3° | 174.2° |
| C19 | N15 | C14 | C13 | 179.2° | 174.2° |
| C19 | N15 | C14 | H11 | 58.9° | 54.2° |
| C19 | N15 | C14 | H12 | 60.5° | 65.8° |
| C19 | N15 | C16 | H13 | 62.4° | 65.8° |
| C19 | N15 | C16 | H14 | 56.8° | 54.2° |
| N15 | C19 | H17 | H18 | 120.0° | 119.9° |
| N15 | C19 | H17 | H19 | 120.0° | 120.0° |
| N15 | C19 | H18 | H19 | 120.0° | 120.0° |
| N15 | C16 | C17 | H13 | 120.4° | 120.0° |
| N15 | C16 | C17 | H14 | 120.4° | 119.9° |
| C16 | N15 | C14 | C13 | 54.3° | 61.7° |
| N15 | C16 | C17 | C18 | 51.3° | 59.2° |
| N15 | C16 | C17 | H3 | 69.1° | 60.7° |
| N15 | C16 | C17 | H4 | 171.8° | 179.2° |
| C16 | N15 | C14 | H11 | 66.0° | 178.2° |
| C16 | N15 | C14 | H12 | 174.7° | 58.2° |
| N15 | C16 | H13 | H14 | 118.8° | 120.0° |
| C16 | N15 | C19 | H17 | 180.0° | 56.1° |
| C16 | N15 | C19 | H18 | 60.0° | 176.0° |
| C16 | N15 | C19 | H19 | 60.0° | 63.9° |
| C17 | C16 | N15 | C14 | 52.3° | 61.8° |
| C16 | C17 | C18 | H3 | 120.5° | 119.9° |
| C16 | C17 | C18 | H4 | 120.4° | 120.0° |
| C16 | C17 | C18 | C13 | 52.6° | 57.6° |
| C16 | C17 | H3 | H4 | 118.6° | 120.1° |
| C17 | C16 | H13 | H14 | 118.8° | 120.0° |
| C16 | C17 | C18 | H15 | 173.0° | 62.3° |
| C16 | C17 | C18 | H16 | 67.8° | 177.6° |
| N15 | C14 | C13 | H11 | 120.3° | 120.0° |
| N15 | C14 | C13 | H12 | 120.3° | 120.0° |
| N15 | C14 | C13 | C18 | 55.2° | 59.1° |
| N15 | C14 | C13 | N01 | 175.9° | 179.1° |
| N15 | C14 | C13 | H2 | 65.5° | 60.8° |
| N15 | C14 | H11 | H12 | 119.0° | 119.9° |
| C14 | N15 | C16 | H13 | 172.7° | 58.2° |
| C14 | N15 | C16 | H14 | 68.1° | 178.3° |
| C14 | N15 | C19 | H17 | 54.4° | 179.7° |
| C14 | N15 | C19 | H18 | 65.6° | 59.8° |
| C14 | N15 | C19 | H19 | 174.4° | 60.3° |
| C14 | C13 | C18 | C17 | 54.3° | 57.6° |
| C14 | C13 | C18 | N01 | 120.8° | 120.0° |
| C14 | C13 | C18 | H2 | 120.0° | 120.0° |
| C14 | C13 | N01 | H2 | 118.4° | 120.1° |
| C14 | C13 | N01 | C02 | 149.7° | 85.1° |
| C14 | C13 | N01 | H5 | 30.3° | 94.9° |
| C13 | C14 | H11 | H12 | 119.1° | 120.0° |
| C14 | C13 | C18 | H15 | 174.7° | 62.3° |
| C14 | C13 | C18 | H16 | 66.0° | 177.5° |
| C17 | C18 | C13 | H15 | 120.4° | 119.9° |
| C17 | C18 | C13 | H16 | 120.4° | 119.9° |
| C17 | C18 | C13 | N01 | 175.1° | 177.6° |
| C17 | C18 | C13 | H2 | 65.7° | 62.4° |
| C18 | C17 | H3 | H4 | 118.6° | 120.1° |
| C18 | C17 | C16 | H13 | 171.7° | 60.8° |
| C18 | C17 | C16 | H14 | 69.1° | 179.1° |
| C17 | C18 | H15 | H16 | 118.9° | 120.2° |
| C18 | C13 | N01 | H2 | 119.7° | 120.0° |
| C18 | C13 | N01 | C02 | 88.3° | 155.1° |
| C13 | C18 | C17 | H3 | 67.8° | 62.3° |
| C13 | C18 | C17 | H4 | 173.0° | 177.6° |
| C18 | C13 | N01 | H5 | 91.7° | 24.9° |
| C18 | C13 | C14 | H11 | 65.1° | 179.2° |
| C18 | C13 | C14 | H12 | 175.6° | 60.8° |
| C13 | C18 | H15 | H16 | 118.9° | 120.1° |
| C13 | N01 | C02 | H5 | 180.0° | 180.0° |
| C13 | N01 | C02 | N08 | 7.4° | 0.0° |
| C13 | N01 | C02 | N03 | 172.6° | 180.0° |
| N01 | C13 | C14 | H11 | 55.6° | 60.9° |
| N01 | C13 | C14 | H12 | 63.8° | 59.1° |
| N01 | C13 | C18 | H15 | 64.5° | 57.7° |
| N01 | C13 | C18 | H16 | 54.7° | 62.5° |
| N01 | C02 | N08 | N03 | 180.0° | 180.0° |
| N01 | C02 | N03 | C12 | 0.1° | 0.0° |
| N01 | C02 | N08 | C07 | 180.0° | 180.0° |
| N01 | C02 | N03 | C04 | 179.9° | 180.0° |
| C02 | N01 | C13 | H2 | 31.3° | 35.1° |
| N08 | C02 | N03 | C12 | 180.0° | 180.0° |
| N08 | C02 | N03 | C04 | 0.1° | 0.0° |
| C02 | N08 | C07 | C06 | 0.1° | 0.0° |
| C02 | N08 | C07 | C09 | 179.9° | 179.8° |
| N08 | C02 | N01 | H5 | 172.7° | 180.0° |
| C02 | N03 | C12 | C04 | 179.8° | 180.0° |
| N03 | C02 | N08 | C07 | 0.0° | 0.0° |
| C02 | N03 | C04 | C06 | 0.2° | 0.0° |
| C02 | N03 | C04 | O05 | 180.0° | 179.8° |
| N03 | C02 | N01 | H5 | 7.3° | 0.0° |
| C02 | N03 | C12 | H8 | 180.0° | 90.0° |
| C02 | N03 | C12 | H9 | 60.0° | 150.0° |
| C02 | N03 | C12 | H10 | 60.0° | 30.1° |
| C12 | N03 | C04 | C06 | 180.0° | 180.0° |
| C12 | N03 | C04 | O05 | 0.1° | 0.1° |
| N03 | C12 | H8 | H9 | 120.0° | 119.9° |
| N03 | C12 | H8 | H10 | 120.0° | 120.0° |
| N03 | C12 | H9 | H10 | 120.0° | 119.9° |
| N08 | C07 | C06 | C09 | 179.9° | 179.9° |
| N08 | C07 | C06 | C04 | 0.0° | 0.0° |
| N08 | C07 | C06 | N11 | 179.9° | 179.9° |
| N08 | C07 | C09 | C10 | 179.8° | 180.0° |
| N08 | C07 | C09 | H6 | 0.2° | 0.0° |
| N03 | C04 | C06 | C07 | 0.1° | 0.0° |
| N03 | C04 | C06 | O05 | 179.8° | 179.9° |
| N03 | C04 | C06 | N11 | 180.0° | 179.8° |
| C04 | N03 | C12 | H8 | 0.1° | 90.0° |
| C04 | N03 | C12 | H9 | 120.2° | 30.0° |
| C04 | N03 | C12 | H10 | 119.8° | 149.9° |
| C07 | C06 | C04 | N11 | 179.9° | 179.8° |
| C07 | C06 | C04 | O05 | 179.9° | 179.8° |
| C06 | C07 | C09 | C10 | 0.0° | 0.1° |
| C07 | C06 | N11 | C10 | 0.1° | 0.2° |
| C06 | C07 | C09 | H6 | 180.0° | 179.9° |
| C07 | C06 | N11 | H7 | 179.9° | 180.0° |
| C09 | C07 | C06 | C04 | 179.9° | 179.9° |
| C09 | C07 | C06 | N11 | 0.1° | 0.0° |
| C07 | C09 | C10 | H6 | 180.0° | 180.0° |
| C07 | C09 | C10 | N11 | 0.0° | 0.2° |
| C07 | C09 | C10 | H1 | 180.0° | 180.0° |
| C04 | C06 | N11 | C10 | 179.8° | 180.0° |
| C04 | C06 | N11 | H7 | 0.2° | 0.1° |
| O05 | C04 | C06 | N11 | 0.1° | 0.0° |
| C06 | N11 | C10 | C09 | 0.1° | 0.2° |
| C06 | N11 | C10 | H7 | 180.0° | 179.9° |
| C06 | N11 | C10 | H1 | 179.9° | 180.0° |
| C09 | C10 | N11 | H1 | 180.0° | 179.8° |
| C09 | C10 | N11 | H7 | 179.9° | 179.9° |
| N11 | C10 | C09 | H6 | 179.9° | 179.8° |
| H1 | C10 | C09 | H6 | 0.0° | 0.0° |
| H1 | C10 | N11 | H7 | 0.1° | 0.1° |
| H2 | C13 | N01 | H5 | 148.6° | 144.9° |
| H2 | C13 | C14 | H11 | 174.2° | 59.2° |
| H2 | C13 | C14 | H12 | 54.9° | 179.2° |
| H2 | C13 | C18 | H15 | 54.7° | 177.7° |
| H2 | C13 | C18 | H16 | 174.0° | 57.6° |
| H3 | C17 | C16 | H13 | 51.3° | 179.3° |
| H3 | C17 | C16 | H14 | 170.5° | 59.2° |
| H3 | C17 | C18 | H15 | 52.5° | 177.8° |
| H3 | C17 | C18 | H16 | 171.8° | 57.6° |
| H4 | C17 | C16 | H13 | 67.8° | 59.2° |
| H4 | C17 | C16 | H14 | 51.4° | 60.9° |
| H4 | C17 | C18 | H15 | 66.6° | 57.7° |
| H4 | C17 | C18 | H16 | 52.7° | 62.5° |
| H8 | C12 | H9 | H10 | 120.0° | 120.1° |
| H17 | C19 | H18 | H19 | 120.0° | 120.0° |
