BJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.36Å | 1.18Å | |
| CD1 | CG2 | sing | 1.53Å | 1.50Å | |
| C2 | CA2 | doub | 1.35Å | 1.51Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.45Å | Aromatic |
| CB2 | CA2 | sing | 1.51Å | 1.31Å | |
| CB2 | CG2 | sing | 1.53Å | 1.50Å | |
| O3 | C3 | doub | 1.21Å | 1.19Å | |
| C3 | CA3 | sing | 1.51Å | 1.49Å | |
| CA2 | N2 | sing | 1.34Å | 1.40Å | Aromatic |
| CG2 | CD2 | sing | 1.53Å | 1.50Å | |
| CA3 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C1 | sing | 1.36Å | 1.46Å | Aromatic |
| N2 | C1 | doub | 1.30Å | 1.40Å | Aromatic |
| C1 | CA1 | sing | 1.51Å | 1.50Å | |
| CA1 | N1 | sing | 1.47Å | 1.39Å | |
| CA1 | CB1 | sing | 1.53Å | 1.51Å | |
| CB1 | CG1 | sing | 1.53Å | 1.50Å | |
| CG1 | CC1 | sing | 1.53Å | 1.50Å | |
| CG1 | CC2 | sing | 1.53Å | 1.49Å | |
| C3 | OXT | sing | 1.34Å | 1.31Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| CB1 | H5 | sing | 1.09Å | 1.10Å | |
| CB1 | H6 | sing | 1.09Å | 1.10Å | |
| CB2 | H7 | sing | 1.09Å | 1.10Å | |
| CB2 | H8 | sing | 1.09Å | 1.10Å | |
| CG1 | H9 | sing | 1.09Å | 1.10Å | |
| CG2 | H10 | sing | 1.09Å | 1.10Å | |
| CD1 | H11 | sing | 1.09Å | 1.10Å | |
| CD1 | H12 | sing | 1.09Å | 1.10Å | |
| CD1 | H13 | sing | 1.09Å | 1.10Å | |
| CD2 | H14 | sing | 1.09Å | 1.10Å | |
| CD2 | H15 | sing | 1.09Å | 1.10Å | |
| CD2 | H16 | sing | 1.09Å | 1.10Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CC1 | H20 | sing | 1.09Å | 1.10Å | |
| CC1 | H21 | sing | 1.09Å | 1.10Å | |
| CC1 | H22 | sing | 1.09Å | 1.10Å | |
| CC2 | H23 | sing | 1.09Å | 1.10Å | |
| CC2 | H24 | sing | 1.09Å | 1.10Å | |
| CC2 | H25 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| O2 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | CA2 | 127.2° | 126.6° |
| O2 | C2 | N3 | 125.4° | 126.6° |
| C2 | O2 | H27 | 109.5° | 114.0° |
| CD1 | CG2 | CB2 | 109.3° | 109.5° |
| CD1 | CG2 | CD2 | 108.7° | 109.4° |
| CD1 | CG2 | H10 | 109.7° | 109.5° |
| CG2 | CD1 | H11 | 109.5° | 109.5° |
| CG2 | CD1 | H12 | 109.5° | 109.5° |
| CG2 | CD1 | H13 | 109.5° | 109.5° |
| CA2 | C2 | N3 | 107.4° | 106.8° |
| C2 | CA2 | CB2 | 127.0° | 126.0° |
| C2 | CA2 | N2 | 106.4° | 108.1° |
| C2 | N3 | CA3 | 124.8° | 126.4° |
| C2 | N3 | C1 | 106.0° | 107.1° |
| CA2 | CB2 | CG2 | 120.0° | 109.4° |
| CB2 | CA2 | N2 | 126.7° | 125.9° |
| CA2 | CB2 | H7 | 106.8° | 109.5° |
| CA2 | CB2 | H8 | 106.8° | 109.5° |
| CB2 | CG2 | CD2 | 110.0° | 109.5° |
| CG2 | CB2 | H7 | 106.8° | 109.5° |
| CG2 | CB2 | H8 | 106.8° | 109.5° |
| CB2 | CG2 | H10 | 109.6° | 109.5° |
| O3 | C3 | CA3 | 118.6° | 120.1° |
| O3 | C3 | OXT | 123.3° | 120.0° |
| C3 | CA3 | N3 | 112.0° | 109.5° |
| CA3 | C3 | OXT | 117.9° | 120.0° |
| C3 | CA3 | HA31 | 108.8° | 109.5° |
| C3 | CA3 | HA32 | 108.8° | 109.5° |
| CA2 | N2 | C1 | 110.7° | 109.4° |
| CD2 | CG2 | H10 | 109.6° | 109.5° |
| CG2 | CD2 | H14 | 109.5° | 109.4° |
| CG2 | CD2 | H15 | 109.5° | 109.5° |
| CG2 | CD2 | H16 | 109.5° | 109.5° |
| CA3 | N3 | C1 | 129.2° | 126.5° |
| N3 | CA3 | HA31 | 108.8° | 109.4° |
| N3 | CA3 | HA32 | 108.8° | 109.4° |
| N3 | C1 | N2 | 109.5° | 108.7° |
| N3 | C1 | CA1 | 126.3° | 125.7° |
| N2 | C1 | CA1 | 124.1° | 125.6° |
| C1 | CA1 | N1 | 110.1° | 109.5° |
| C1 | CA1 | CB1 | 110.8° | 109.4° |
| C1 | CA1 | HA1 | 108.3° | 109.5° |
| N1 | CA1 | CB1 | 109.5° | 109.5° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| CA1 | N1 | H | 109.5° | 111.0° |
| N1 | CA1 | HA1 | 109.8° | 109.5° |
| CA1 | CB1 | CG1 | 110.8° | 109.5° |
| CA1 | CB1 | H5 | 109.1° | 109.5° |
| CA1 | CB1 | H6 | 109.2° | 109.5° |
| CB1 | CA1 | HA1 | 108.3° | 109.5° |
| CB1 | CG1 | CC1 | 111.1° | 109.5° |
| CB1 | CG1 | CC2 | 110.3° | 109.5° |
| CG1 | CB1 | H5 | 109.1° | 109.4° |
| CG1 | CB1 | H6 | 109.1° | 109.5° |
| CB1 | CG1 | H9 | 109.3° | 109.5° |
| CC1 | CG1 | CC2 | 107.1° | 109.5° |
| CC1 | CG1 | H9 | 109.5° | 109.4° |
| CG1 | CC1 | H20 | 109.5° | 109.5° |
| CG1 | CC1 | H21 | 109.5° | 109.5° |
| CG1 | CC1 | H22 | 109.4° | 109.5° |
| CC2 | CG1 | H9 | 109.5° | 109.5° |
| CG1 | CC2 | H23 | 109.5° | 109.5° |
| CG1 | CC2 | H24 | 109.5° | 109.5° |
| CG1 | CC2 | H25 | 109.5° | 109.5° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| H2 | N1 | H | 109.5° | 111.0° |
| H5 | CB1 | H6 | 109.5° | 109.5° |
| H7 | CB2 | H8 | 109.5° | 109.5° |
| H11 | CD1 | H12 | 109.4° | 109.5° |
| H11 | CD1 | H13 | 109.5° | 109.4° |
| H12 | CD1 | H13 | 109.5° | 109.5° |
| H14 | CD2 | H15 | 109.5° | 109.5° |
| H14 | CD2 | H16 | 109.5° | 109.5° |
| H15 | CD2 | H16 | 109.5° | 109.5° |
| HA31 | CA3 | HA32 | 109.5° | 109.5° |
| H20 | CC1 | H21 | 109.5° | 109.4° |
| H20 | CC1 | H22 | 109.5° | 109.5° |
| H21 | CC1 | H22 | 109.5° | 109.5° |
| H23 | CC2 | H24 | 109.5° | 109.4° |
| H23 | CC2 | H25 | 109.4° | 109.5° |
| H24 | CC2 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | CA2 | N3 | 179.8° | 179.9° |
| O2 | C2 | CA2 | CB2 | 0.4° | 0.0° |
| O2 | C2 | CA2 | N2 | 179.5° | 180.0° |
| O2 | C2 | N3 | CA3 | 0.6° | 0.0° |
| O2 | C2 | N3 | C1 | 179.5° | 179.9° |
| CD1 | CG2 | CB2 | CA2 | 137.8° | 175.0° |
| CD1 | CG2 | CB2 | CD2 | 119.3° | 119.9° |
| CD1 | CG2 | CB2 | H10 | 120.2° | 120.0° |
| CD1 | CG2 | CD2 | H10 | 119.8° | 120.0° |
| CD1 | CG2 | CB2 | H7 | 16.3° | 65.0° |
| CD1 | CG2 | CB2 | H8 | 100.7° | 55.0° |
| CG2 | CD1 | H11 | H12 | 120.0° | 120.0° |
| CG2 | CD1 | H11 | H13 | 120.0° | 120.0° |
| CG2 | CD1 | H12 | H13 | 120.0° | 120.0° |
| CD1 | CG2 | CD2 | H14 | 180.0° | 180.0° |
| CD1 | CG2 | CD2 | H15 | 60.0° | 60.0° |
| CD1 | CG2 | CD2 | H16 | 60.0° | 60.0° |
| C2 | CA2 | CB2 | N2 | 179.9° | 180.0° |
| C2 | CA2 | CB2 | CG2 | 104.9° | 90.0° |
| CA2 | C2 | N3 | CA3 | 179.2° | 179.9° |
| CA2 | C2 | N3 | C1 | 0.3° | 0.2° |
| C2 | CA2 | N2 | C1 | 0.1° | 0.1° |
| C2 | CA2 | CB2 | H7 | 16.6° | 30.0° |
| C2 | CA2 | CB2 | H8 | 133.7° | 150.0° |
| CA2 | C2 | O2 | H27 | 180.0° | 90.0° |
| N3 | C2 | CA2 | CB2 | 179.8° | 180.0° |
| C2 | N3 | CA3 | C3 | 107.4° | 90.0° |
| N3 | C2 | CA2 | N2 | 0.2° | 0.0° |
| C2 | N3 | CA3 | C1 | 178.6° | 179.9° |
| C2 | N3 | C1 | N2 | 0.2° | 0.2° |
| C2 | N3 | C1 | CA1 | 179.1° | 180.0° |
| C2 | N3 | CA3 | HA31 | 132.2° | 30.0° |
| C2 | N3 | CA3 | HA32 | 12.9° | 150.0° |
| N3 | C2 | O2 | H27 | 0.2° | 90.0° |
| CA2 | CB2 | CG2 | H7 | 121.5° | 120.0° |
| CA2 | CB2 | CG2 | H8 | 121.5° | 120.0° |
| CA2 | CB2 | CG2 | CD2 | 102.9° | 65.0° |
| CB2 | CA2 | N2 | C1 | 180.0° | 179.9° |
| CA2 | CB2 | H7 | H8 | 115.2° | 120.0° |
| CA2 | CB2 | CG2 | H10 | 17.6° | 55.0° |
| CG2 | CB2 | CA2 | N2 | 75.1° | 90.0° |
| CB2 | CG2 | CD2 | H10 | 120.6° | 120.0° |
| CG2 | CB2 | H7 | H8 | 115.2° | 120.0° |
| CB2 | CG2 | CD1 | H11 | 180.0° | 60.0° |
| CB2 | CG2 | CD1 | H12 | 60.0° | 180.0° |
| CB2 | CG2 | CD1 | H13 | 60.0° | 60.0° |
| CB2 | CG2 | CD2 | H14 | 60.4° | 60.0° |
| CB2 | CG2 | CD2 | H15 | 179.6° | 180.0° |
| CB2 | CG2 | CD2 | H16 | 59.6° | 59.9° |
| O3 | C3 | CA3 | OXT | 175.1° | 179.9° |
| O3 | C3 | CA3 | N3 | 174.2° | 0.0° |
| O3 | C3 | CA3 | HA31 | 65.4° | 119.9° |
| O3 | C3 | CA3 | HA32 | 53.9° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.1° |
| C3 | CA3 | N3 | HA31 | 120.4° | 120.0° |
| C3 | CA3 | N3 | HA32 | 120.4° | 120.0° |
| C3 | CA3 | N3 | C1 | 73.9° | 90.1° |
| C3 | CA3 | HA31 | HA32 | 118.9° | 120.1° |
| CA3 | C3 | OXT | HXT | 174.9° | 180.0° |
| CA2 | N2 | C1 | N3 | 0.1° | 0.2° |
| CA2 | N2 | C1 | CA1 | 179.0° | 179.9° |
| N2 | CA2 | CB2 | H7 | 163.4° | 150.1° |
| N2 | CA2 | CB2 | H8 | 46.4° | 30.0° |
| CD2 | CG2 | CB2 | H7 | 135.6° | 55.0° |
| CD2 | CG2 | CB2 | H8 | 18.5° | 175.0° |
| CD2 | CG2 | CD1 | H11 | 60.0° | 60.0° |
| CD2 | CG2 | CD1 | H12 | 179.9° | 60.0° |
| CD2 | CG2 | CD1 | H13 | 60.1° | 180.0° |
| CG2 | CD2 | H14 | H15 | 120.0° | 120.0° |
| CG2 | CD2 | H14 | H16 | 120.0° | 120.0° |
| CG2 | CD2 | H15 | H16 | 120.0° | 120.0° |
| CA3 | N3 | C1 | N2 | 179.1° | 179.9° |
| CA3 | N3 | C1 | CA1 | 2.1° | 0.2° |
| N3 | CA3 | C3 | OXT | 0.9° | 180.0° |
| N3 | CA3 | HA31 | HA32 | 118.8° | 119.9° |
| N3 | C1 | N2 | CA1 | 178.9° | 179.7° |
| N3 | C1 | CA1 | N1 | 54.9° | 134.7° |
| N3 | C1 | CA1 | CB1 | 176.2° | 105.3° |
| N3 | C1 | CA1 | HA1 | 65.2° | 14.7° |
| C1 | N3 | CA3 | HA31 | 46.4° | 149.8° |
| C1 | N3 | CA3 | HA32 | 165.7° | 29.9° |
| N2 | C1 | CA1 | N1 | 126.4° | 45.0° |
| N2 | C1 | CA1 | CB1 | 5.1° | 75.0° |
| N2 | C1 | CA1 | HA1 | 113.5° | 165.0° |
| C1 | CA1 | N1 | CB1 | 122.0° | 120.0° |
| C1 | CA1 | N1 | HA1 | 119.2° | 120.0° |
| C1 | CA1 | CB1 | HA1 | 118.6° | 120.0° |
| C1 | CA1 | CB1 | CG1 | 122.6° | 174.9° |
| C1 | CA1 | N1 | H2 | 180.0° | 60.0° |
| C1 | CA1 | N1 | H | 60.0° | 176.1° |
| C1 | CA1 | CB1 | H5 | 117.2° | 55.0° |
| C1 | CA1 | CB1 | H6 | 2.4° | 65.0° |
| N1 | CA1 | CB1 | HA1 | 119.8° | 120.0° |
| N1 | CA1 | CB1 | CG1 | 115.8° | 65.0° |
| CA1 | N1 | H2 | H | 120.0° | 123.9° |
| N1 | CA1 | CB1 | H5 | 4.4° | 175.0° |
| N1 | CA1 | CB1 | H6 | 124.0° | 55.0° |
| CA1 | CB1 | CG1 | H5 | 120.2° | 120.0° |
| CA1 | CB1 | CG1 | H6 | 120.2° | 120.0° |
| CA1 | CB1 | CG1 | CC1 | 53.3° | 174.9° |
| CA1 | CB1 | CG1 | CC2 | 171.9° | 65.0° |
| CB1 | CA1 | N1 | H2 | 58.0° | 60.0° |
| CB1 | CA1 | N1 | H | 178.0° | 64.0° |
| CA1 | CB1 | H5 | H6 | 119.4° | 120.0° |
| CA1 | CB1 | CG1 | H9 | 67.6° | 55.0° |
| CB1 | CG1 | CC1 | CC2 | 120.5° | 120.1° |
| CB1 | CG1 | CC1 | H9 | 120.9° | 119.9° |
| CB1 | CG1 | CC2 | H9 | 120.3° | 120.0° |
| CG1 | CB1 | H5 | H6 | 119.4° | 120.0° |
| CG1 | CB1 | CA1 | HA1 | 4.0° | 55.0° |
| CB1 | CG1 | CC1 | H20 | 180.0° | 60.1° |
| CB1 | CG1 | CC1 | H21 | 60.0° | 180.0° |
| CB1 | CG1 | CC1 | H22 | 60.0° | 60.0° |
| CB1 | CG1 | CC2 | H23 | 180.0° | 60.0° |
| CB1 | CG1 | CC2 | H24 | 60.0° | 180.0° |
| CB1 | CG1 | CC2 | H25 | 60.0° | 60.0° |
| CC1 | CG1 | CC2 | H9 | 118.6° | 120.0° |
| CC1 | CG1 | CB1 | H5 | 66.8° | 65.1° |
| CC1 | CG1 | CB1 | H6 | 173.5° | 54.9° |
| CG1 | CC1 | H20 | H21 | 120.0° | 119.9° |
| CG1 | CC1 | H20 | H22 | 120.0° | 120.1° |
| CG1 | CC1 | H21 | H22 | 120.0° | 120.1° |
| CC1 | CG1 | CC2 | H23 | 59.0° | 180.0° |
| CC1 | CG1 | CC2 | H24 | 61.1° | 60.0° |
| CC1 | CG1 | CC2 | H25 | 179.0° | 60.0° |
| CC2 | CG1 | CB1 | H5 | 51.7° | 55.0° |
| CC2 | CG1 | CB1 | H6 | 67.9° | 175.0° |
| CC2 | CG1 | CC1 | H20 | 59.5° | 60.0° |
| CC2 | CG1 | CC1 | H21 | 179.5° | 59.9° |
| CC2 | CG1 | CC1 | H22 | 60.5° | 180.0° |
| CG1 | CC2 | H23 | H24 | 120.0° | 120.0° |
| CG1 | CC2 | H23 | H25 | 120.0° | 120.1° |
| CG1 | CC2 | H24 | H25 | 120.0° | 120.0° |
| OXT | C3 | CA3 | HA31 | 119.4° | 60.0° |
| OXT | C3 | CA3 | HA32 | 121.3° | 60.0° |
| H2 | N1 | CA1 | HA1 | 60.9° | 180.0° |
| H | N1 | CA1 | HA1 | 59.1° | 56.1° |
| H5 | CB1 | CG1 | H9 | 172.2° | 175.0° |
| H5 | CB1 | CA1 | HA1 | 124.2° | 64.9° |
| H6 | CB1 | CG1 | H9 | 52.6° | 65.0° |
| H6 | CB1 | CA1 | HA1 | 116.2° | 175.0° |
| H7 | CB2 | CG2 | H10 | 103.9° | 175.0° |
| H8 | CB2 | CG2 | H10 | 139.1° | 65.0° |
| H9 | CG1 | CC1 | H20 | 59.1° | 180.0° |
| H9 | CG1 | CC1 | H21 | 60.9° | 60.1° |
| H9 | CG1 | CC1 | H22 | 179.1° | 60.0° |
| H9 | CG1 | CC2 | H23 | 59.6° | 60.0° |
| H9 | CG1 | CC2 | H24 | 179.7° | 60.0° |
| H9 | CG1 | CC2 | H25 | 60.3° | 180.0° |
| H10 | CG2 | CD1 | H11 | 59.8° | 180.0° |
| H10 | CG2 | CD1 | H12 | 60.2° | 60.0° |
| H10 | CG2 | CD1 | H13 | 179.8° | 60.0° |
| H10 | CG2 | CD2 | H14 | 60.2° | 60.0° |
| H10 | CG2 | CD2 | H15 | 59.8° | 60.0° |
| H10 | CG2 | CD2 | H16 | 179.8° | 180.0° |
| H11 | CD1 | H12 | H13 | 120.0° | 119.9° |
| H14 | CD2 | H15 | H16 | 120.0° | 120.0° |
| H20 | CC1 | H21 | H22 | 120.0° | 120.0° |
| H23 | CC2 | H24 | H25 | 120.0° | 119.9° |
