B1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N3 | sing | 1.42Å | 1.40Å | |
| N3 | C14 | sing | 1.35Å | 1.35Å | |
| O2 | C14 | doub | 1.21Å | 1.22Å | |
| C14 | C9 | sing | 1.51Å | 1.49Å | |
| C12 | C11 | sing | 1.53Å | 1.48Å | |
| C11 | C13 | sing | 1.53Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C9 | N2 | sing | 1.47Å | 1.43Å | |
| N2 | C8 | sing | 1.35Å | 1.38Å | |
| C8 | O | doub | 1.22Å | 1.24Å | |
| C8 | N | sing | 1.35Å | 1.40Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| CA | CB | sing | 1.51Å | 1.54Å | |
| CG2 | CB | doub | 1.38Å | 1.39Å | Aromatic |
| CG2 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| CB | CG1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| CG1 | CL1 | sing | 1.74Å | 1.69Å | |
| CG1 | CD1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | CD1 | sing | 1.38Å | 1.37Å | Aromatic |
| CD1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| CG2 | H4 | sing | 1.08Å | 1.08Å | |
| CA | H5 | sing | 1.09Å | 1.10Å | |
| CA | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N3 | C14 | 114.3° | 120.0° |
| O3 | N3 | H19 | 122.8° | 120.0° |
| N3 | O3 | H20 | 109.5° | 114.1° |
| N3 | C14 | O2 | 125.8° | 120.0° |
| N3 | C14 | C9 | 107.3° | 120.0° |
| C14 | N3 | H19 | 122.9° | 120.0° |
| O2 | C14 | C9 | 126.3° | 120.0° |
| C14 | C9 | C10 | 115.3° | 109.5° |
| C14 | C9 | N2 | 107.6° | 109.5° |
| C14 | C9 | H9 | 111.6° | 109.5° |
| C12 | C11 | C13 | 111.6° | 109.5° |
| C12 | C11 | C10 | 108.1° | 109.5° |
| C12 | C11 | H12 | 105.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.4° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C13 | C11 | C10 | 119.6° | 109.5° |
| C13 | C11 | H12 | 105.3° | 109.5° |
| C11 | C13 | H16 | 109.5° | 109.5° |
| C11 | C13 | H17 | 109.4° | 109.5° |
| C11 | C13 | H18 | 109.5° | 109.4° |
| C11 | C10 | C9 | 118.6° | 109.5° |
| C11 | C10 | H10 | 107.2° | 109.5° |
| C11 | C10 | H11 | 107.1° | 109.5° |
| C10 | C11 | H12 | 105.7° | 109.5° |
| C10 | C9 | N2 | 97.0° | 109.4° |
| C10 | C9 | H9 | 111.7° | 109.5° |
| C9 | C10 | H10 | 107.1° | 109.5° |
| C9 | C10 | H11 | 107.1° | 109.5° |
| C9 | N2 | C8 | 126.3° | 119.9° |
| C9 | N2 | H8 | 116.8° | 120.0° |
| N2 | C9 | H9 | 112.7° | 109.5° |
| N2 | C8 | O | 125.3° | 120.1° |
| N2 | C8 | N | 109.6° | 120.0° |
| C8 | N2 | H8 | 116.8° | 120.0° |
| O | C8 | N | 125.1° | 119.9° |
| C8 | N | CA | 125.1° | 120.0° |
| C8 | N | H7 | 117.5° | 120.0° |
| N | CA | CB | 103.0° | 109.5° |
| N | CA | H5 | 111.1° | 109.4° |
| N | CA | H6 | 111.1° | 109.5° |
| CA | N | H7 | 117.4° | 120.0° |
| CA | CB | CG2 | 125.3° | 120.0° |
| CA | CB | CG1 | 124.5° | 120.0° |
| CB | CA | H5 | 111.0° | 109.5° |
| CB | CA | H6 | 111.1° | 109.5° |
| CB | CG2 | C4 | 125.1° | 120.0° |
| CG2 | CB | CG1 | 110.1° | 120.0° |
| CB | CG2 | H4 | 117.4° | 120.0° |
| CG2 | C4 | C3 | 122.2° | 120.0° |
| CG2 | C4 | H3 | 118.9° | 120.0° |
| C4 | CG2 | H4 | 117.4° | 120.0° |
| CB | CG1 | CL1 | 118.1° | 120.0° |
| CB | CG1 | CD1 | 126.5° | 119.9° |
| C4 | C3 | CD1 | 114.9° | 120.0° |
| C4 | C3 | H2 | 122.5° | 120.0° |
| C3 | C4 | H3 | 118.9° | 120.0° |
| CL1 | CG1 | CD1 | 115.4° | 120.0° |
| CG1 | CD1 | C3 | 121.1° | 120.0° |
| CG1 | CD1 | H1 | 119.4° | 120.0° |
| C3 | CD1 | H1 | 119.4° | 120.0° |
| CD1 | C3 | H2 | 122.5° | 120.0° |
| H5 | CA | H6 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H15 | 109.4° | 109.5° |
| H14 | C12 | H15 | 109.4° | 109.5° |
| H16 | C13 | H17 | 109.4° | 109.5° |
| H16 | C13 | H18 | 109.5° | 109.4° |
| H17 | C13 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N3 | C14 | H19 | 180.0° | 179.9° |
| O3 | N3 | C14 | O2 | 1.9° | 0.1° |
| O3 | N3 | C14 | C9 | 174.1° | 180.0° |
| N3 | C14 | O2 | C9 | 170.8° | 180.0° |
| N3 | C14 | C9 | C10 | 147.5° | 60.0° |
| N3 | C14 | C9 | N2 | 105.5° | 179.9° |
| N3 | C14 | C9 | H9 | 18.6° | 60.0° |
| C14 | N3 | O3 | H20 | 0.8° | 180.0° |
| O2 | C14 | C9 | C10 | 40.3° | 120.0° |
| O2 | C14 | C9 | N2 | 66.7° | 0.0° |
| O2 | C14 | C9 | H9 | 169.2° | 120.0° |
| O2 | C14 | N3 | H19 | 178.1° | 180.0° |
| C14 | C9 | C10 | C11 | 81.4° | 175.0° |
| C14 | C9 | C10 | N2 | 113.3° | 120.0° |
| C14 | C9 | C10 | H9 | 128.9° | 120.0° |
| C14 | C9 | N2 | H9 | 123.5° | 120.0° |
| C14 | C9 | N2 | C8 | 132.1° | 85.0° |
| C14 | C9 | N2 | H8 | 47.9° | 95.0° |
| C14 | C9 | C10 | H10 | 39.9° | 65.0° |
| C14 | C9 | C10 | H11 | 157.3° | 55.0° |
| C9 | C14 | N3 | H19 | 5.8° | 0.1° |
| C12 | C11 | C13 | C10 | 127.5° | 120.0° |
| C12 | C11 | C13 | H12 | 114.0° | 120.1° |
| C12 | C11 | C10 | H12 | 112.5° | 120.1° |
| C12 | C11 | C10 | C9 | 43.2° | 175.1° |
| C12 | C11 | C10 | H10 | 164.5° | 55.0° |
| C12 | C11 | C10 | H11 | 78.1° | 64.9° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H15 | 120.0° | 120.0° |
| C11 | C12 | H14 | H15 | 120.0° | 120.0° |
| C12 | C11 | C13 | H16 | 180.0° | 179.9° |
| C12 | C11 | C13 | H17 | 60.0° | 60.1° |
| C12 | C11 | C13 | H18 | 60.0° | 60.0° |
| C13 | C11 | C10 | H12 | 118.3° | 120.0° |
| C13 | C11 | C10 | C9 | 172.3° | 65.0° |
| C13 | C11 | C10 | H10 | 66.4° | 175.0° |
| C13 | C11 | C10 | H11 | 51.0° | 55.0° |
| C13 | C11 | C12 | H13 | 180.0° | 60.0° |
| C13 | C11 | C12 | H14 | 60.0° | 180.0° |
| C13 | C11 | C12 | H15 | 60.0° | 60.0° |
| C11 | C13 | H16 | H17 | 120.0° | 120.0° |
| C11 | C13 | H16 | H18 | 120.0° | 119.9° |
| C11 | C13 | H17 | H18 | 120.0° | 120.0° |
| C11 | C10 | C9 | H10 | 121.3° | 120.0° |
| C11 | C10 | C9 | H11 | 121.3° | 120.0° |
| C11 | C10 | C9 | N2 | 165.3° | 65.0° |
| C11 | C10 | C9 | H9 | 47.5° | 55.0° |
| C11 | C10 | H10 | H11 | 115.9° | 120.0° |
| C10 | C11 | C12 | H13 | 46.5° | 180.0° |
| C10 | C11 | C12 | H14 | 73.5° | 60.0° |
| C10 | C11 | C12 | H15 | 166.5° | 60.0° |
| C10 | C11 | C13 | H16 | 52.5° | 59.9° |
| C10 | C11 | C13 | H17 | 172.5° | 180.0° |
| C10 | C11 | C13 | H18 | 67.5° | 60.0° |
| C10 | C9 | N2 | H9 | 117.1° | 120.0° |
| C10 | C9 | N2 | C8 | 108.5° | 155.0° |
| C10 | C9 | N2 | H8 | 71.5° | 24.9° |
| C9 | C10 | H10 | H11 | 115.9° | 120.0° |
| C9 | C10 | C11 | H12 | 69.3° | 55.0° |
| C9 | N2 | C8 | H8 | 180.0° | 179.9° |
| C9 | N2 | C8 | O | 11.3° | 0.0° |
| C9 | N2 | C8 | N | 168.8° | 180.0° |
| N2 | C9 | C10 | H10 | 73.4° | 55.0° |
| N2 | C9 | C10 | H11 | 44.0° | 175.0° |
| N2 | C8 | O | N | 179.8° | 180.0° |
| N2 | C8 | N | CA | 163.6° | 180.0° |
| N2 | C8 | N | H7 | 16.4° | 0.0° |
| C8 | N2 | C9 | H9 | 8.6° | 35.0° |
| O | C8 | N | CA | 16.6° | 0.0° |
| O | C8 | N | H7 | 163.5° | 179.9° |
| O | C8 | N2 | H8 | 168.7° | 179.9° |
| C8 | N | CA | H7 | 180.0° | 180.0° |
| C8 | N | CA | CB | 105.4° | 180.0° |
| C8 | N | CA | H5 | 13.5° | 60.0° |
| C8 | N | CA | H6 | 135.6° | 60.0° |
| N | C8 | N2 | H8 | 11.2° | 0.0° |
| N | CA | CB | H5 | 119.0° | 120.0° |
| N | CA | CB | H6 | 118.9° | 120.0° |
| N | CA | CB | CG2 | 42.6° | 105.0° |
| N | CA | CB | CG1 | 133.2° | 75.6° |
| N | CA | H5 | H6 | 123.0° | 120.0° |
| CA | CB | CG2 | CG1 | 176.3° | 179.4° |
| CA | CB | CG2 | C4 | 177.3° | 180.0° |
| CA | CB | CG1 | CL1 | 3.2° | 0.3° |
| CA | CB | CG1 | CD1 | 177.5° | 180.0° |
| CA | CB | CG2 | H4 | 2.8° | 0.7° |
| CB | CA | H5 | H6 | 123.0° | 120.0° |
| CB | CA | N | H7 | 74.6° | 0.1° |
| CB | CG2 | C4 | H4 | 180.0° | 179.3° |
| CB | CG2 | C4 | C3 | 0.5° | 0.4° |
| CG2 | CB | CG1 | CL1 | 179.6° | 179.7° |
| CG2 | CB | CG1 | CD1 | 1.1° | 0.6° |
| CB | CG2 | C4 | H3 | 179.5° | 179.7° |
| CG2 | CB | CA | H5 | 76.3° | 135.0° |
| CG2 | CB | CA | H6 | 161.6° | 15.0° |
| C4 | CG2 | CB | CG1 | 0.9° | 0.6° |
| CG2 | C4 | C3 | H3 | 180.0° | 179.9° |
| CG2 | C4 | C3 | CD1 | 0.1° | 0.0° |
| CG2 | C4 | C3 | H2 | 179.9° | 179.9° |
| CB | CG1 | CL1 | CD1 | 179.4° | 179.7° |
| CB | CG1 | CD1 | C3 | 0.8° | 0.3° |
| CB | CG1 | CD1 | H1 | 179.2° | 179.7° |
| CG1 | CB | CG2 | H4 | 179.1° | 180.0° |
| CG1 | CB | CA | H5 | 107.9° | 44.4° |
| CG1 | CB | CA | H6 | 14.2° | 164.4° |
| C4 | C3 | CD1 | CG1 | 0.2° | 0.0° |
| C4 | C3 | CD1 | H2 | 180.0° | 179.9° |
| C4 | C3 | CD1 | H1 | 179.7° | 180.0° |
| C3 | C4 | CG2 | H4 | 179.5° | 179.7° |
| CL1 | CG1 | CD1 | C3 | 179.8° | 180.0° |
| CL1 | CG1 | CD1 | H1 | 0.2° | 0.0° |
| CG1 | CD1 | C3 | H1 | 180.0° | 180.0° |
| CG1 | CD1 | C3 | H2 | 179.8° | 180.0° |
| CD1 | C3 | C4 | H3 | 179.9° | 180.0° |
| H1 | CD1 | C3 | H2 | 0.3° | 0.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.0° |
| H3 | C4 | CG2 | H4 | 0.5° | 0.4° |
| H5 | CA | N | H7 | 166.5° | 120.0° |
| H6 | CA | N | H7 | 44.4° | 120.0° |
| H8 | N2 | C9 | H9 | 171.4° | 144.9° |
| H9 | C9 | C10 | H10 | 168.8° | 175.0° |
| H9 | C9 | C10 | H11 | 73.8° | 65.0° |
| H10 | C10 | C11 | H12 | 52.0° | 65.1° |
| H11 | C10 | C11 | H12 | 169.4° | 175.0° |
| H12 | C11 | C12 | H13 | 66.1° | 60.0° |
| H12 | C11 | C12 | H14 | 173.8° | 60.0° |
| H12 | C11 | C12 | H15 | 53.9° | 180.0° |
| H12 | C11 | C13 | H16 | 66.0° | 60.0° |
| H12 | C11 | C13 | H17 | 53.9° | 60.0° |
| H12 | C11 | C13 | H18 | 174.0° | 180.0° |
| H13 | C12 | H14 | H15 | 120.0° | 120.0° |
| H16 | C13 | H17 | H18 | 120.0° | 120.0° |
| H19 | N3 | O3 | H20 | 179.2° | 0.1° |
