BAN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OH1 | N1 | sing | 1.40Å | 1.45Å | |
| OH1 | H1 | sing | 0.97Å | 0.95Å | |
| N1 | C1 | sing | 1.37Å | 1.33Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | O1 | doub | 1.23Å | 1.38Å | |
| C1 | CA2 | sing | 1.53Å | 1.48Å | |
| CA2 | CB2 | sing | 1.54Å | 1.34Å | |
| CA2 | C2 | sing | 1.53Å | 1.41Å | |
| CA2 | H5 | sing | 1.10Å | 1.10Å | |
| CB2 | CG2 | sing | 1.51Å | 1.52Å | |
| CB2 | H6 | sing | 1.10Å | 1.10Å | |
| CB2 | H7 | sing | 1.10Å | 1.10Å | |
| CG2 | CD1 | doub | 1.39Å | 1.36Å | Aromatic |
| CG2 | CD2 | sing | 1.39Å | 1.36Å | Aromatic |
| CD1 | CE1 | sing | 1.39Å | 1.33Å | Aromatic |
| CD1 | H9 | sing | 1.09Å | 1.08Å | |
| CD2 | CE2 | doub | 1.39Å | 1.33Å | Aromatic |
| CD2 | H11 | sing | 1.09Å | 1.08Å | |
| CE1 | CZ2 | doub | 1.40Å | 1.37Å | Aromatic |
| CE1 | H13 | sing | 1.09Å | 1.08Å | |
| CE2 | CZ2 | sing | 1.39Å | 1.36Å | Aromatic |
| CE2 | H15 | sing | 1.09Å | 1.08Å | |
| CZ2 | H17 | sing | 1.09Å | 1.08Å | |
| C2 | O2 | doub | 1.23Å | 1.26Å | |
| C2 | N3 | sing | 1.39Å | 1.41Å | |
| N3 | CA3 | sing | 1.44Å | 1.59Å | |
| N3 | H21 | sing | 1.02Å | 1.00Å | |
| CA3 | CB3 | sing | 1.52Å | 1.35Å | |
| CA3 | C3 | sing | 1.52Å | 1.52Å | |
| CA3 | H22 | sing | 1.10Å | 1.10Å | |
| CB3 | H23 | sing | 1.10Å | 1.10Å | |
| CB3 | H24 | sing | 1.09Å | 1.10Å | |
| CB3 | H25 | sing | 1.10Å | 1.10Å | |
| C3 | O3 | doub | 1.23Å | 1.29Å | |
| C3 | N4 | sing | 1.39Å | 1.39Å | |
| N4 | CA4 | sing | 1.44Å | 1.43Å | |
| N4 | H28 | sing | 1.02Å | 1.00Å | |
| CA4 | C4 | sing | 1.52Å | 1.68Å | |
| CA4 | H29 | sing | 1.09Å | 1.10Å | |
| CA4 | H39 | sing | 1.09Å | 1.10Å | |
| C4 | O4 | doub | 1.23Å | 1.35Å | |
| C4 | N2 | sing | 1.39Å | 55.28Å | |
| C10 | C5 | sing | 1.38Å | 0.00Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 0.00Å | Aromatic |
| C10 | N2 | sing | 1.42Å | 0.00Å | |
| C5 | C6 | doub | 1.40Å | 0.00Å | Aromatic |
| C5 | H33 | sing | 1.09Å | 0.00Å | |
| C6 | C7 | sing | 1.39Å | 0.00Å | Aromatic |
| C6 | H34 | sing | 1.09Å | 0.00Å | |
| C7 | C8 | doub | 1.39Å | 0.00Å | Aromatic |
| C7 | N5 | sing | 1.42Å | 0.00Å | |
| C8 | C9 | sing | 1.39Å | 0.00Å | Aromatic |
| C8 | H36 | sing | 1.09Å | 0.00Å | |
| C9 | H37 | sing | 1.09Å | 0.00Å | |
| N5 | O5 | sing | 1.25Å | 0.00Å | |
| N5 | O6 | doub | 1.25Å | 0.00Å | |
| N2 | H8 | sing | 1.02Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | OH1 | H1 | 109.5° | 100.3° |
| OH1 | N1 | C1 | 103.6° | 115.7° |
| OH1 | N1 | H2 | 128.2° | 122.1° |
| C1 | N1 | H2 | 128.2° | 122.1° |
| N1 | C1 | O1 | 119.0° | 124.9° |
| N1 | C1 | CA2 | 117.7° | 112.3° |
| O1 | C1 | CA2 | 123.2° | 122.8° |
| C1 | CA2 | CB2 | 114.9° | 111.6° |
| C1 | CA2 | C2 | 132.5° | 111.3° |
| C1 | CA2 | H5 | 61.8° | 108.0° |
| CB2 | CA2 | C2 | 112.6° | 108.8° |
| CB2 | CA2 | H5 | 165.5° | 109.4° |
| CA2 | CB2 | CG2 | 126.2° | 112.9° |
| CA2 | CB2 | H6 | 104.3° | 110.6° |
| CA2 | CB2 | H7 | 100.3° | 110.4° |
| C2 | CA2 | H5 | 73.0° | 107.6° |
| CA2 | C2 | O2 | 117.4° | 122.4° |
| CA2 | C2 | N3 | 111.5° | 112.5° |
| CG2 | CB2 | H6 | 104.2° | 107.9° |
| CG2 | CB2 | H7 | 100.3° | 109.8° |
| CB2 | CG2 | CD1 | 113.7° | 119.3° |
| CB2 | CG2 | CD2 | 123.9° | 119.3° |
| H6 | CB2 | H7 | 123.7° | 104.9° |
| CD1 | CG2 | CD2 | 122.4° | 121.4° |
| CG2 | CD1 | CE1 | 117.9° | 119.3° |
| CG2 | CD1 | H9 | 121.1° | 121.2° |
| CG2 | CD2 | CE2 | 119.5° | 119.3° |
| CG2 | CD2 | H11 | 120.3° | 121.2° |
| CE1 | CD1 | H9 | 121.1° | 119.5° |
| CD1 | CE1 | CZ2 | 119.9° | 120.0° |
| CD1 | CE1 | H13 | 120.1° | 120.1° |
| CE2 | CD2 | H11 | 120.2° | 119.5° |
| CD2 | CE2 | CZ2 | 118.9° | 120.0° |
| CD2 | CE2 | H15 | 120.5° | 120.0° |
| CZ2 | CE1 | H13 | 120.0° | 119.9° |
| CE1 | CZ2 | CE2 | 121.4° | 120.0° |
| CE1 | CZ2 | H17 | 119.3° | 120.0° |
| CZ2 | CE2 | H15 | 120.5° | 119.9° |
| CE2 | CZ2 | H17 | 119.3° | 120.1° |
| O2 | C2 | N3 | 131.0° | 125.1° |
| C2 | N3 | CA3 | 115.2° | 123.2° |
| C2 | N3 | H21 | 122.4° | 118.4° |
| CA3 | N3 | H21 | 122.4° | 118.4° |
| N3 | CA3 | CB3 | 115.9° | 111.3° |
| N3 | CA3 | C3 | 104.2° | 108.0° |
| N3 | CA3 | H22 | 115.2° | 106.8° |
| CB3 | CA3 | C3 | 122.6° | 110.9° |
| CB3 | CA3 | H22 | 91.8° | 110.2° |
| CA3 | CB3 | H23 | 109.5° | 111.2° |
| CA3 | CB3 | H24 | 109.5° | 111.3° |
| CA3 | CB3 | H25 | 109.5° | 110.8° |
| C3 | CA3 | H22 | 106.8° | 109.5° |
| CA3 | C3 | O3 | 107.9° | 123.1° |
| CA3 | C3 | N4 | 124.5° | 112.1° |
| H23 | CB3 | H24 | 109.5° | 107.6° |
| H23 | CB3 | H25 | 109.5° | 107.6° |
| H24 | CB3 | H25 | 109.5° | 108.1° |
| O3 | C3 | N4 | 127.6° | 124.8° |
| C3 | N4 | CA4 | 116.0° | 122.7° |
| C3 | N4 | H28 | 122.0° | 119.5° |
| CA4 | N4 | H28 | 122.0° | 117.8° |
| N4 | CA4 | C4 | 95.1° | 109.9° |
| N4 | CA4 | H29 | 114.6° | 109.5° |
| N4 | CA4 | H39 | 117.4° | 109.8° |
| C4 | CA4 | H29 | 114.5° | 109.7° |
| C4 | CA4 | H39 | 117.4° | 109.0° |
| CA4 | C4 | O4 | 90.6° | 122.2° |
| CA4 | C4 | N2 | 82.3° | 110.5° |
| H29 | CA4 | H39 | 99.0° | 108.9° |
| O4 | C4 | N2 | 40.4° | 127.3° |
| C4 | N2 | C10 | 90.0° | 127.6° |
| C4 | N2 | H8 | 90.0° | 117.2° |
| C5 | C10 | C9 | 90.0° | 121.4° |
| C5 | C10 | N2 | 90.0° | 119.3° |
| C10 | C5 | C6 | 90.0° | 119.3° |
| C10 | C5 | H33 | 90.0° | 121.4° |
| C9 | C10 | N2 | 90.0° | 119.3° |
| C10 | C9 | C8 | 90.0° | 119.3° |
| C10 | C9 | H37 | 90.0° | 121.3° |
| C10 | N2 | H8 | 90.0° | 115.2° |
| C6 | C5 | H33 | 90.0° | 119.4° |
| C5 | C6 | C7 | 90.0° | 120.0° |
| C5 | C6 | H34 | 90.0° | 119.2° |
| C7 | C6 | H34 | 90.0° | 120.8° |
| C6 | C7 | C8 | 90.0° | 120.0° |
| C6 | C7 | N5 | 90.0° | 120.0° |
| C8 | C7 | N5 | 90.0° | 120.0° |
| C7 | C8 | C9 | 90.0° | 120.0° |
| C7 | C8 | H36 | 90.0° | 120.7° |
| C7 | N5 | O5 | 90.0° | 119.0° |
| C7 | N5 | O6 | 90.0° | 119.0° |
| C9 | C8 | H36 | 90.0° | 119.3° |
| C8 | C9 | H37 | 90.0° | 119.4° |
| O5 | N5 | O6 | 90.0° | 122.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH1 | N1 | C1 | H2 | 180.0° | 179.9° |
| OH1 | N1 | C1 | O1 | 1.9° | 0.1° |
| OH1 | N1 | C1 | CA2 | 176.2° | 178.3° |
| H1 | OH1 | N1 | C1 | 123.0° | 143.4° |
| H1 | OH1 | N1 | H2 | 57.0° | 36.5° |
| N1 | C1 | O1 | CA2 | 178.0° | 178.2° |
| N1 | C1 | CA2 | CB2 | 26.9° | 120.2° |
| N1 | C1 | CA2 | C2 | 149.3° | 118.0° |
| N1 | C1 | CA2 | H5 | 168.9° | 0.1° |
| H2 | N1 | C1 | O1 | 178.1° | 180.0° |
| H2 | N1 | C1 | CA2 | 3.8° | 1.6° |
| O1 | C1 | CA2 | CB2 | 151.1° | 61.4° |
| O1 | C1 | CA2 | C2 | 32.7° | 60.4° |
| O1 | C1 | CA2 | H5 | 13.1° | 178.3° |
| C1 | CA2 | CB2 | C2 | 177.0° | 123.2° |
| C1 | CA2 | CB2 | H5 | 73.1° | 119.5° |
| C1 | CA2 | C2 | H5 | 18.0° | 118.2° |
| C1 | CA2 | CB2 | CG2 | 124.3° | 159.5° |
| C1 | CA2 | CB2 | H6 | 4.3° | 79.6° |
| C1 | CA2 | CB2 | H7 | 124.7° | 36.1° |
| C1 | CA2 | C2 | O2 | 79.0° | 61.8° |
| C1 | CA2 | C2 | N3 | 100.9° | 118.6° |
| CB2 | CA2 | C2 | H5 | 165.7° | 118.5° |
| CA2 | CB2 | CG2 | H6 | 120.0° | 122.5° |
| CA2 | CB2 | CG2 | H7 | 111.1° | 123.6° |
| CA2 | CB2 | H6 | H7 | 113.1° | 119.0° |
| CA2 | CB2 | CG2 | CD1 | 139.6° | 90.0° |
| CA2 | CB2 | CG2 | CD2 | 43.2° | 90.0° |
| CB2 | CA2 | C2 | O2 | 104.7° | 61.5° |
| CB2 | CA2 | C2 | N3 | 75.4° | 118.1° |
| C2 | CA2 | CB2 | CG2 | 58.7° | 77.4° |
| C2 | CA2 | CB2 | H6 | 178.8° | 43.6° |
| C2 | CA2 | CB2 | H7 | 52.3° | 159.3° |
| CA2 | C2 | O2 | N3 | 179.9° | 179.6° |
| CA2 | C2 | N3 | CA3 | 179.3° | 179.6° |
| CA2 | C2 | N3 | H21 | 0.7° | 0.4° |
| H5 | CA2 | CB2 | CG2 | 51.2° | 40.0° |
| H5 | CA2 | CB2 | H6 | 68.8° | 161.0° |
| H5 | CA2 | CB2 | H7 | 162.3° | 83.4° |
| H5 | CA2 | C2 | O2 | 61.0° | 180.0° |
| H5 | CA2 | C2 | N3 | 118.9° | 0.4° |
| CG2 | CB2 | H6 | H7 | 113.1° | 117.1° |
| CB2 | CG2 | CD1 | CD2 | 177.2° | 180.0° |
| CB2 | CG2 | CD1 | CE1 | 179.3° | 180.0° |
| CB2 | CG2 | CD1 | H9 | 0.6° | 0.1° |
| CB2 | CG2 | CD2 | CE2 | 179.2° | 180.0° |
| CB2 | CG2 | CD2 | H11 | 0.7° | 0.0° |
| H6 | CB2 | CG2 | CD1 | 100.3° | 32.5° |
| H6 | CB2 | CG2 | CD2 | 76.8° | 147.5° |
| H7 | CB2 | CG2 | CD1 | 28.6° | 146.4° |
| H7 | CB2 | CG2 | CD2 | 154.3° | 33.7° |
| CG2 | CD1 | CE1 | H9 | 180.0° | 179.9° |
| CD1 | CG2 | CD2 | CE2 | 2.3° | 0.1° |
| CD1 | CG2 | CD2 | H11 | 177.6° | 180.0° |
| CG2 | CD1 | CE1 | CZ2 | 0.2° | 0.0° |
| CG2 | CD1 | CE1 | H13 | 179.8° | 180.0° |
| CD2 | CG2 | CD1 | CE1 | 2.2° | 0.1° |
| CD2 | CG2 | CD1 | H9 | 177.8° | 180.0° |
| CG2 | CD2 | CE2 | H11 | 180.0° | 180.0° |
| CG2 | CD2 | CE2 | CZ2 | 0.5° | 0.0° |
| CG2 | CD2 | CE2 | H15 | 179.4° | 179.9° |
| CD1 | CE1 | CZ2 | H13 | 180.0° | 180.0° |
| CD1 | CE1 | CZ2 | CE2 | 1.5° | 0.0° |
| CD1 | CE1 | CZ2 | H17 | 178.4° | 180.0° |
| H9 | CD1 | CE1 | CZ2 | 179.8° | 180.0° |
| H9 | CD1 | CE1 | H13 | 0.2° | 0.0° |
| CD2 | CE2 | CZ2 | CE1 | 1.4° | 0.0° |
| CD2 | CE2 | CZ2 | H15 | 180.0° | 179.9° |
| CD2 | CE2 | CZ2 | H17 | 178.6° | 180.0° |
| H11 | CD2 | CE2 | CZ2 | 179.5° | 180.0° |
| H11 | CD2 | CE2 | H15 | 0.6° | 0.1° |
| CE1 | CZ2 | CE2 | H17 | 180.0° | 180.0° |
| CE1 | CZ2 | CE2 | H15 | 178.7° | 179.9° |
| H13 | CE1 | CZ2 | CE2 | 178.4° | 180.0° |
| H13 | CE1 | CZ2 | H17 | 1.6° | 0.0° |
| H15 | CE2 | CZ2 | H17 | 1.4° | 0.1° |
| O2 | C2 | N3 | CA3 | 0.6° | 0.0° |
| O2 | C2 | N3 | H21 | 179.4° | 180.0° |
| C2 | N3 | CA3 | H21 | 180.0° | 179.9° |
| C2 | N3 | CA3 | CB3 | 116.1° | 120.3° |
| C2 | N3 | CA3 | C3 | 106.1° | 117.7° |
| C2 | N3 | CA3 | H22 | 10.6° | 0.0° |
| N3 | CA3 | CB3 | C3 | 129.4° | 120.3° |
| N3 | CA3 | CB3 | H22 | 119.3° | 118.3° |
| N3 | CA3 | C3 | H22 | 122.4° | 115.9° |
| N3 | CA3 | CB3 | H23 | 150.2° | 62.2° |
| N3 | CA3 | CB3 | H24 | 89.7° | 177.8° |
| N3 | CA3 | CB3 | H25 | 30.3° | 57.4° |
| N3 | CA3 | C3 | O3 | 15.7° | 34.0° |
| N3 | CA3 | C3 | N4 | 162.1° | 147.9° |
| H21 | N3 | CA3 | CB3 | 63.9° | 59.8° |
| H21 | N3 | CA3 | C3 | 73.9° | 62.3° |
| H21 | N3 | CA3 | H22 | 169.4° | 179.9° |
| CB3 | CA3 | C3 | H22 | 103.4° | 121.8° |
| CA3 | CB3 | H23 | H24 | 120.0° | 122.1° |
| CA3 | CB3 | H23 | H25 | 120.0° | 121.6° |
| CA3 | CB3 | H24 | H25 | 120.0° | 122.0° |
| CB3 | CA3 | C3 | O3 | 118.5° | 88.3° |
| CB3 | CA3 | C3 | N4 | 63.7° | 89.8° |
| C3 | CA3 | CB3 | H23 | 20.9° | 58.1° |
| C3 | CA3 | CB3 | H24 | 140.9° | 61.8° |
| C3 | CA3 | CB3 | H25 | 99.1° | 177.8° |
| CA3 | C3 | O3 | N4 | 177.7° | 177.8° |
| CA3 | C3 | N4 | CA4 | 176.7° | 178.1° |
| CA3 | C3 | N4 | H28 | 3.3° | 4.6° |
| H22 | CA3 | CB3 | H23 | 90.5° | 179.5° |
| H22 | CA3 | CB3 | H24 | 29.6° | 59.5° |
| H22 | CA3 | CB3 | H25 | 149.5° | 60.9° |
| H22 | CA3 | C3 | O3 | 138.1° | 150.0° |
| H22 | CA3 | C3 | N4 | 39.7° | 32.0° |
| H23 | CB3 | H24 | H25 | 120.0° | 116.0° |
| O3 | C3 | N4 | CA4 | 0.6° | 0.0° |
| O3 | C3 | N4 | H28 | 179.4° | 177.3° |
| C3 | N4 | CA4 | H28 | 180.0° | 177.4° |
| C3 | N4 | CA4 | C4 | 164.3° | 90.0° |
| C3 | N4 | CA4 | H29 | 44.3° | 149.4° |
| C3 | N4 | CA4 | H39 | 71.2° | 29.9° |
| N4 | CA4 | C4 | H29 | 120.0° | 120.5° |
| N4 | CA4 | C4 | H39 | 124.5° | 120.4° |
| N4 | CA4 | H29 | H39 | 125.8° | 120.0° |
| N4 | CA4 | C4 | O4 | 57.6° | 0.0° |
| N4 | CA4 | C4 | N2 | 97.2° | 179.5° |
| H28 | N4 | CA4 | C4 | 15.7° | 87.4° |
| H28 | N4 | CA4 | H29 | 135.7° | 33.2° |
| H28 | N4 | CA4 | H39 | 108.8° | 152.7° |
| C4 | CA4 | H29 | H39 | 125.7° | 119.2° |
| CA4 | C4 | O4 | N2 | 77.3° | 179.3° |
| CA4 | C4 | N2 | C10 | 90.0° | 180.0° |
| CA4 | C4 | N2 | H8 | 90.0° | 0.0° |
| H29 | CA4 | C4 | O4 | 62.4° | 120.5° |
| H29 | CA4 | C4 | N2 | 22.7° | 60.1° |
| H39 | CA4 | C4 | O4 | 177.9° | 120.4° |
| H39 | CA4 | C4 | N2 | 138.2° | 59.1° |
| O4 | C4 | N2 | C10 | 90.0° | 0.6° |
| O4 | C4 | N2 | H8 | 90.0° | 179.4° |
| C4 | N2 | C10 | C5 | 90.0° | 180.0° |
| C4 | N2 | C10 | C9 | 90.0° | 0.1° |
| C4 | N2 | C10 | H8 | 90.0° | 180.0° |
| C5 | C10 | C9 | N2 | 90.0° | 180.0° |
| C10 | C5 | C6 | H33 | 90.0° | 179.9° |
| C10 | C5 | C6 | C7 | 90.0° | 0.0° |
| C10 | C5 | C6 | H34 | 90.0° | 180.0° |
| C5 | C10 | C9 | C8 | 90.0° | 0.0° |
| C5 | C10 | C9 | H37 | 90.0° | 180.0° |
| C5 | C10 | N2 | H8 | 90.0° | 0.0° |
| C9 | C10 | C5 | C6 | 90.0° | 0.0° |
| C9 | C10 | C5 | H33 | 90.0° | 180.0° |
| C10 | C9 | C8 | C7 | 90.0° | 0.0° |
| C10 | C9 | C8 | H37 | 90.0° | 180.0° |
| C10 | C9 | C8 | H36 | 90.0° | 180.0° |
| C9 | C10 | N2 | H8 | 90.0° | 180.0° |
| N2 | C10 | C5 | C6 | 90.0° | 180.0° |
| N2 | C10 | C5 | H33 | 90.0° | 0.0° |
| N2 | C10 | C9 | C8 | 90.0° | 180.0° |
| N2 | C10 | C9 | H37 | 90.0° | 0.0° |
| C5 | C6 | C7 | H34 | 90.0° | 180.0° |
| C5 | C6 | C7 | C8 | 90.0° | 0.0° |
| C5 | C6 | C7 | N5 | 90.0° | 180.0° |
| H33 | C5 | C6 | C7 | 90.0° | 180.0° |
| H33 | C5 | C6 | H34 | 90.0° | 0.0° |
| C6 | C7 | C8 | N5 | 90.0° | 179.9° |
| C6 | C7 | C8 | C9 | 90.0° | 0.0° |
| C6 | C7 | C8 | H36 | 90.0° | 180.0° |
| C6 | C7 | N5 | O5 | 90.0° | 0.0° |
| C6 | C7 | N5 | O6 | 90.0° | 180.0° |
| H34 | C6 | C7 | C8 | 90.0° | 180.0° |
| H34 | C6 | C7 | N5 | 90.0° | 0.0° |
| C7 | C8 | C9 | H36 | 90.0° | 180.0° |
| C7 | C8 | C9 | H37 | 90.0° | 180.0° |
| C8 | C7 | N5 | O5 | 90.0° | 180.0° |
| C8 | C7 | N5 | O6 | 90.0° | 0.0° |
| N5 | C7 | C8 | C9 | 90.0° | 180.0° |
| N5 | C7 | C8 | H36 | 90.0° | 0.0° |
| C7 | N5 | O5 | O6 | 90.0° | 180.0° |
| H36 | C8 | C9 | H37 | 90.0° | 0.0° |
