BJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | doub | 1.21Å | 1.20Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | O21 | sing | 1.45Å | 1.43Å | |
| C19 | O21 | sing | 1.34Å | 1.45Å | |
| C19 | C17 | sing | 1.51Å | 1.50Å | |
| CE1 | CD1 | doub | 1.38Å | 1.40Å | Aromatic |
| CE1 | CZ | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | O18 | sing | 1.43Å | 1.42Å | |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| CD1 | CG | sing | 1.38Å | 1.39Å | Aromatic |
| O16 | C14 | doub | 1.21Å | 1.22Å | |
| OH | CZ | sing | 1.36Å | 1.37Å | |
| OXT | C1 | doub | 1.21Å | 1.25Å | |
| CZ | CE2 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | N1 | sing | 1.35Å | 1.34Å | |
| CA1 | N1 | sing | 1.46Å | 1.45Å | |
| CA1 | C1 | sing | 1.51Å | 1.50Å | |
| CA1 | CB1 | sing | 1.53Å | 1.52Å | |
| CG | CB1 | sing | 1.51Å | 1.51Å | |
| CG | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| CE2 | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| CB1 | H1 | sing | 1.09Å | 1.10Å | |
| CB1 | H2 | sing | 1.09Å | 1.10Å | |
| CD1 | H3 | sing | 1.08Å | 1.08Å | |
| CD2 | H4 | sing | 1.08Å | 1.08Å | |
| CE1 | H5 | sing | 1.08Å | 1.08Å | |
| CE2 | H6 | sing | 1.08Å | 1.08Å | |
| OH | H7 | sing | 0.97Å | 0.95Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| CA1 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| O18 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | O21 | 119.5° | 120.0° |
| O20 | C19 | C17 | 119.5° | 120.0° |
| C23 | C22 | O21 | 108.7° | 109.5° |
| C23 | C22 | H11 | 109.7° | 109.4° |
| C23 | C22 | H12 | 109.7° | 109.5° |
| C22 | C23 | H13 | 109.5° | 109.4° |
| C22 | C23 | H14 | 109.4° | 109.4° |
| C22 | C23 | H15 | 109.4° | 109.4° |
| C22 | O21 | C19 | 117.8° | 117.0° |
| O21 | C22 | H11 | 109.7° | 109.5° |
| O21 | C22 | H12 | 109.7° | 109.5° |
| O21 | C19 | C17 | 120.9° | 120.0° |
| C19 | C17 | O18 | 113.9° | 109.5° |
| C19 | C17 | C15 | 109.4° | 109.5° |
| C19 | C17 | H10 | 104.5° | 109.5° |
| CD1 | CE1 | CZ | 120.0° | 120.0° |
| CE1 | CD1 | CG | 120.5° | 120.1° |
| CE1 | CD1 | H3 | 119.7° | 120.0° |
| CD1 | CE1 | H5 | 120.0° | 120.1° |
| CE1 | CZ | OH | 119.7° | 120.1° |
| CE1 | CZ | CE2 | 119.6° | 119.9° |
| CZ | CE1 | H5 | 120.0° | 120.0° |
| O18 | C17 | C15 | 118.0° | 109.5° |
| O18 | C17 | H10 | 105.3° | 109.4° |
| C17 | O18 | H19 | 109.5° | 114.0° |
| C17 | C15 | C14 | 96.4° | 109.5° |
| C17 | C15 | H8 | 112.6° | 109.5° |
| C17 | C15 | H9 | 112.6° | 109.4° |
| C15 | C17 | H10 | 104.2° | 109.5° |
| CD1 | CG | CB1 | 120.8° | 120.0° |
| CD1 | CG | CD2 | 119.4° | 120.1° |
| CG | CD1 | H3 | 119.8° | 119.9° |
| O16 | C14 | C15 | 117.4° | 120.0° |
| O16 | C14 | N1 | 123.1° | 120.0° |
| OH | CZ | CE2 | 120.8° | 120.0° |
| CZ | OH | H7 | 109.5° | 114.0° |
| OXT | C1 | CA1 | 119.5° | 120.0° |
| OXT | C1 | O1 | 121.9° | 120.0° |
| CZ | CE2 | CD2 | 120.2° | 119.9° |
| CZ | CE2 | H6 | 119.9° | 120.0° |
| C15 | C14 | N1 | 119.5° | 120.0° |
| C14 | C15 | H8 | 112.6° | 109.5° |
| C14 | C15 | H9 | 112.6° | 109.5° |
| C14 | N1 | CA1 | 123.9° | 120.0° |
| C14 | N1 | H17 | 118.1° | 120.0° |
| N1 | CA1 | C1 | 113.6° | 109.4° |
| N1 | CA1 | CB1 | 104.0° | 109.5° |
| N1 | CA1 | H16 | 110.7° | 109.5° |
| CA1 | N1 | H17 | 118.1° | 120.0° |
| C1 | CA1 | CB1 | 108.6° | 109.5° |
| CA1 | C1 | O1 | 118.6° | 120.0° |
| C1 | CA1 | H16 | 110.0° | 109.4° |
| CA1 | CB1 | CG | 116.9° | 109.5° |
| CA1 | CB1 | H1 | 107.6° | 109.4° |
| CA1 | CB1 | H2 | 107.6° | 109.5° |
| CB1 | CA1 | H16 | 109.7° | 109.5° |
| CB1 | CG | CD2 | 119.8° | 119.9° |
| CG | CB1 | H1 | 107.6° | 109.5° |
| CG | CB1 | H2 | 107.6° | 109.5° |
| CG | CD2 | CE2 | 120.2° | 120.1° |
| CG | CD2 | H4 | 119.9° | 120.0° |
| C1 | O1 | H18 | 109.5° | 117.0° |
| CE2 | CD2 | H4 | 119.9° | 120.0° |
| CD2 | CE2 | H6 | 119.9° | 120.1° |
| H1 | CB1 | H2 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.4° | 109.4° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.4° | 109.5° |
| H13 | C23 | H15 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | O21 | C22 | 24.1° | 0.1° |
| O20 | C19 | O21 | C17 | 176.5° | 179.9° |
| O20 | C19 | C17 | O18 | 47.9° | 5.0° |
| O20 | C19 | C17 | C15 | 177.6° | 115.0° |
| O20 | C19 | C17 | H10 | 66.5° | 124.9° |
| C23 | C22 | O21 | H11 | 119.9° | 120.0° |
| C23 | C22 | O21 | H12 | 119.9° | 120.0° |
| C23 | C22 | O21 | C19 | 140.4° | 179.9° |
| C23 | C22 | H11 | H12 | 120.4° | 120.0° |
| C22 | C23 | H13 | H14 | 120.0° | 119.9° |
| C22 | C23 | H13 | H15 | 120.0° | 120.0° |
| C22 | C23 | H14 | H15 | 120.0° | 119.9° |
| C22 | O21 | C19 | C17 | 152.4° | 180.0° |
| O21 | C22 | H11 | H12 | 120.4° | 120.0° |
| O21 | C22 | C23 | H13 | 180.0° | 60.0° |
| O21 | C22 | C23 | H14 | 60.0° | 60.0° |
| O21 | C22 | C23 | H15 | 60.0° | 180.0° |
| O21 | C19 | C17 | O18 | 135.6° | 174.9° |
| O21 | C19 | C17 | C15 | 1.1° | 65.0° |
| O21 | C19 | C17 | H10 | 110.0° | 55.0° |
| C19 | O21 | C22 | H11 | 99.7° | 60.0° |
| C19 | O21 | C22 | H12 | 20.6° | 60.0° |
| C19 | C17 | O18 | C15 | 130.3° | 120.0° |
| C19 | C17 | O18 | H10 | 113.9° | 120.0° |
| C19 | C17 | C15 | H10 | 111.3° | 120.0° |
| C19 | C17 | C15 | C14 | 80.4° | 175.0° |
| C19 | C17 | C15 | H8 | 37.4° | 65.0° |
| C19 | C17 | C15 | H9 | 161.7° | 55.0° |
| C19 | C17 | O18 | H19 | 19.5° | 60.0° |
| CD1 | CE1 | CZ | H5 | 180.0° | 180.0° |
| CE1 | CD1 | CG | H3 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | OH | 179.7° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.7° | 0.2° |
| CE1 | CD1 | CG | CB1 | 179.2° | 180.0° |
| CE1 | CD1 | CG | CD2 | 1.0° | 0.3° |
| CZ | CE1 | CD1 | CG | 0.7° | 0.1° |
| CE1 | CZ | OH | CE2 | 179.6° | 179.7° |
| CE1 | CZ | CE2 | CD2 | 0.9° | 0.3° |
| CZ | CE1 | CD1 | H3 | 179.3° | 180.0° |
| CE1 | CZ | CE2 | H6 | 179.1° | 179.8° |
| CE1 | CZ | OH | H7 | 180.0° | 90.0° |
| O18 | C17 | C15 | H10 | 116.3° | 119.9° |
| O18 | C17 | C15 | C14 | 147.2° | 65.0° |
| O18 | C17 | C15 | H8 | 95.0° | 55.1° |
| O18 | C17 | C15 | H9 | 29.3° | 175.0° |
| C17 | C15 | C14 | O16 | 30.7° | 0.0° |
| C17 | C15 | C14 | H8 | 117.8° | 120.0° |
| C17 | C15 | C14 | H9 | 117.8° | 120.0° |
| C17 | C15 | C14 | N1 | 147.1° | 180.0° |
| C17 | C15 | H8 | H9 | 126.1° | 119.9° |
| C15 | C17 | O18 | H19 | 149.8° | 60.0° |
| CD1 | CG | CB1 | CA1 | 82.3° | 89.7° |
| CD1 | CG | CB1 | CD2 | 178.2° | 179.7° |
| CD1 | CG | CD2 | CE2 | 1.2° | 0.3° |
| CD1 | CG | CB1 | H1 | 38.8° | 30.3° |
| CD1 | CG | CB1 | H2 | 156.6° | 150.3° |
| CD1 | CG | CD2 | H4 | 178.8° | 179.7° |
| CG | CD1 | CE1 | H5 | 179.2° | 180.0° |
| O16 | C14 | C15 | N1 | 177.7° | 180.0° |
| O16 | C14 | N1 | CA1 | 9.7° | 0.0° |
| O16 | C14 | C15 | H8 | 148.4° | 120.0° |
| O16 | C14 | C15 | H9 | 87.2° | 120.0° |
| O16 | C14 | N1 | H17 | 170.3° | 180.0° |
| OH | CZ | CE2 | CD2 | 179.5° | 180.0° |
| OH | CZ | CE1 | H5 | 0.3° | 0.0° |
| OH | CZ | CE2 | H6 | 0.5° | 0.1° |
| OXT | C1 | CA1 | N1 | 133.3° | 0.0° |
| OXT | C1 | CA1 | O1 | 178.9° | 180.0° |
| OXT | C1 | CA1 | CB1 | 111.5° | 120.0° |
| OXT | C1 | CA1 | H16 | 8.6° | 120.0° |
| OXT | C1 | O1 | H18 | 0.0° | 0.0° |
| CZ | CE2 | CD2 | CG | 1.2° | 0.0° |
| CZ | CE2 | CD2 | H6 | 180.0° | 179.9° |
| CZ | CE2 | CD2 | H4 | 178.8° | 180.0° |
| CE2 | CZ | CE1 | H5 | 179.3° | 179.7° |
| CE2 | CZ | OH | H7 | 0.4° | 89.7° |
| C15 | C14 | N1 | CA1 | 167.9° | 180.0° |
| C14 | C15 | H8 | H9 | 126.1° | 120.0° |
| C14 | C15 | C17 | H10 | 30.8° | 55.0° |
| C15 | C14 | N1 | H17 | 12.1° | 0.0° |
| C14 | N1 | CA1 | H17 | 180.0° | 180.0° |
| C14 | N1 | CA1 | C1 | 68.8° | 85.0° |
| C14 | N1 | CA1 | CB1 | 173.3° | 155.0° |
| N1 | C14 | C15 | H8 | 29.3° | 60.0° |
| N1 | C14 | C15 | H9 | 95.1° | 60.0° |
| C14 | N1 | CA1 | H16 | 55.6° | 34.9° |
| N1 | CA1 | C1 | CB1 | 115.2° | 120.0° |
| N1 | CA1 | C1 | H16 | 124.7° | 120.0° |
| N1 | CA1 | CB1 | H16 | 118.4° | 120.1° |
| N1 | CA1 | CB1 | CG | 175.7° | 65.0° |
| N1 | CA1 | C1 | O1 | 47.8° | 180.0° |
| N1 | CA1 | CB1 | H1 | 54.6° | 174.9° |
| N1 | CA1 | CB1 | H2 | 63.3° | 55.0° |
| C1 | CA1 | CB1 | H16 | 120.3° | 120.0° |
| C1 | CA1 | CB1 | CG | 63.1° | 175.0° |
| C1 | CA1 | CB1 | H1 | 175.9° | 55.0° |
| C1 | CA1 | CB1 | H2 | 58.0° | 65.0° |
| C1 | CA1 | N1 | H17 | 111.3° | 95.0° |
| CA1 | C1 | O1 | H18 | 178.9° | 180.0° |
| CA1 | CB1 | CG | H1 | 121.1° | 120.0° |
| CA1 | CB1 | CG | H2 | 121.1° | 120.0° |
| CA1 | CB1 | CG | CD2 | 99.5° | 90.0° |
| CB1 | CA1 | C1 | O1 | 67.4° | 60.0° |
| CA1 | CB1 | H1 | H2 | 116.6° | 120.0° |
| CB1 | CA1 | N1 | H17 | 6.6° | 25.0° |
| CB1 | CG | CD2 | CE2 | 179.4° | 180.0° |
| CG | CB1 | H1 | H2 | 116.6° | 120.0° |
| CB1 | CG | CD1 | H3 | 0.8° | 0.1° |
| CB1 | CG | CD2 | H4 | 0.6° | 0.0° |
| CG | CB1 | CA1 | H16 | 57.2° | 55.0° |
| CG | CD2 | CE2 | H4 | 180.0° | 180.0° |
| CD2 | CG | CB1 | H1 | 139.4° | 150.0° |
| CD2 | CG | CB1 | H2 | 21.5° | 30.0° |
| CD2 | CG | CD1 | H3 | 179.0° | 179.8° |
| CG | CD2 | CE2 | H6 | 178.8° | 180.0° |
| O1 | C1 | CA1 | H16 | 172.5° | 60.0° |
| H1 | CB1 | CA1 | H16 | 63.8° | 65.0° |
| H2 | CB1 | CA1 | H16 | 178.3° | 175.1° |
| H3 | CD1 | CE1 | H5 | 0.8° | 0.1° |
| H4 | CD2 | CE2 | H6 | 1.1° | 0.1° |
| H8 | C15 | C17 | H10 | 148.6° | 175.0° |
| H9 | C15 | C17 | H10 | 87.0° | 65.1° |
| H10 | C17 | O18 | H19 | 94.5° | 180.0° |
| H11 | C22 | C23 | H13 | 60.1° | 60.0° |
| H11 | C22 | C23 | H14 | 59.8° | 180.0° |
| H11 | C22 | C23 | H15 | 179.8° | 60.0° |
| H12 | C22 | C23 | H13 | 60.1° | 180.0° |
| H12 | C22 | C23 | H14 | 179.9° | 60.0° |
| H12 | C22 | C23 | H15 | 59.9° | 60.0° |
| H13 | C23 | H14 | H15 | 120.0° | 120.1° |
| H16 | CA1 | N1 | H17 | 124.4° | 145.0° |
