A1EMU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C16 | doub | 1.31Å | 1.34Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.21Å | Aromatic |
| OH | C2 | sing | 1.36Å | 1.45Å | |
| OH | C1 | sing | 1.43Å | 1.34Å | |
| C16 | S1 | sing | 1.77Å | 1.67Å | Aromatic |
| C16 | N3 | sing | 1.36Å | 1.58Å | Aromatic |
| N4 | CD1 | doub | 1.31Å | 1.09Å | Aromatic |
| S1 | CE2 | sing | 1.77Å | 1.83Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | CB | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.51Å | Aromatic |
| CB | CA | doub | 1.39Å | 1.27Å | Aromatic |
| C3 | C | doub | 1.38Å | 1.46Å | Aromatic |
| C | CA | sing | 1.39Å | 1.29Å | Aromatic |
| CD1 | N3 | sing | 1.39Å | 1.44Å | Aromatic |
| CD1 | CE1 | sing | 1.48Å | 1.55Å | |
| C8 | N | sing | 1.47Å | 1.41Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| CA | N | sing | 1.40Å | 1.52Å | |
| N | C11 | sing | 1.47Å | 1.35Å | |
| N3 | CD2 | sing | 1.37Å | 1.47Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| CE2 | CD2 | doub | 1.32Å | 1.43Å | Aromatic |
| CE2 | C12 | sing | 1.51Å | 1.51Å | |
| N2 | C9 | sing | 1.47Å | 1.36Å | |
| N2 | C10 | sing | 1.47Å | 1.35Å | |
| N2 | C12 | sing | 1.47Å | 1.24Å | |
| C18 | CE1 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| CE1 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.34Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | BR1 | sing | 1.89Å | 1.91Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.08Å | 1.08Å | |
| CB | H6 | sing | 1.08Å | 1.08Å | |
| CD2 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N5 | N4 | 111.4° | 109.6° |
| N5 | C16 | S1 | 153.4° | 145.7° |
| N5 | C16 | N3 | 102.8° | 108.6° |
| N5 | N4 | CD1 | 115.3° | 110.0° |
| C2 | OH | C1 | 114.9° | 117.0° |
| OH | C2 | C7 | 127.6° | 120.0° |
| OH | C2 | C3 | 121.5° | 120.0° |
| OH | C1 | H2 | 109.5° | 109.5° |
| OH | C1 | H3 | 109.5° | 109.5° |
| OH | C1 | H1 | 109.4° | 109.4° |
| S1 | C16 | N3 | 103.8° | 105.8° |
| C16 | S1 | CE2 | 97.1° | 94.3° |
| C16 | N3 | CD1 | 92.6° | 104.4° |
| C16 | N3 | CD2 | 120.6° | 115.6° |
| N4 | CD1 | N3 | 117.7° | 107.5° |
| N4 | CD1 | CE1 | 125.5° | 126.3° |
| S1 | CE2 | CD2 | 114.1° | 105.6° |
| S1 | CE2 | C12 | 124.0° | 127.2° |
| C2 | C7 | CB | 117.4° | 120.0° |
| C7 | C2 | C3 | 110.9° | 120.1° |
| C2 | C7 | H7 | 121.3° | 120.0° |
| C7 | CB | CA | 129.4° | 120.0° |
| CB | C7 | H7 | 121.3° | 120.0° |
| C7 | CB | H6 | 115.3° | 120.0° |
| C2 | C3 | C | 119.5° | 120.0° |
| C2 | C3 | H4 | 120.2° | 120.0° |
| CB | CA | C | 112.9° | 120.0° |
| CB | CA | N | 114.6° | 120.0° |
| CA | CB | H6 | 115.3° | 120.0° |
| C3 | C | CA | 119.8° | 120.0° |
| C3 | C | H5 | 120.1° | 120.0° |
| C | C3 | H4 | 120.2° | 120.0° |
| C | CA | N | 117.6° | 120.0° |
| CA | C | H5 | 120.1° | 120.0° |
| N3 | CD1 | CE1 | 116.7° | 126.3° |
| CD1 | N3 | CD2 | 146.8° | 140.0° |
| CD1 | CE1 | C18 | 122.0° | 120.1° |
| CD1 | CE1 | C22 | 122.9° | 120.1° |
| N | C8 | C9 | 117.6° | 109.3° |
| C8 | N | CA | 121.9° | 111.0° |
| C8 | N | C11 | 118.0° | 110.9° |
| N | C8 | H9 | 107.4° | 109.5° |
| N | C8 | H8 | 107.4° | 109.5° |
| C8 | C9 | N2 | 110.4° | 109.4° |
| C9 | C8 | H9 | 107.4° | 109.5° |
| C9 | C8 | H8 | 107.4° | 109.5° |
| C8 | C9 | H10 | 109.2° | 109.5° |
| C8 | C9 | H11 | 109.3° | 109.4° |
| CA | N | C11 | 117.3° | 111.0° |
| N | C11 | C10 | 118.1° | 109.4° |
| N | C11 | H15 | 107.3° | 109.5° |
| N | C11 | H14 | 107.3° | 109.5° |
| N3 | CD2 | CE2 | 104.4° | 118.7° |
| N3 | CD2 | H18 | 127.8° | 120.7° |
| C11 | C10 | N2 | 111.9° | 109.4° |
| C11 | C10 | H12 | 108.9° | 109.5° |
| C11 | C10 | H13 | 108.9° | 109.5° |
| C10 | C11 | H15 | 107.3° | 109.5° |
| C10 | C11 | H14 | 107.3° | 109.5° |
| CD2 | CE2 | C12 | 121.8° | 127.2° |
| CE2 | CD2 | H18 | 127.8° | 120.6° |
| CE2 | C12 | N2 | 109.1° | 109.4° |
| CE2 | C12 | H17 | 109.6° | 109.5° |
| CE2 | C12 | H16 | 109.6° | 109.5° |
| C9 | N2 | C10 | 111.6° | 110.9° |
| C9 | N2 | C12 | 109.3° | 111.0° |
| N2 | C9 | H10 | 109.3° | 109.5° |
| N2 | C9 | H11 | 109.2° | 109.5° |
| C10 | N2 | C12 | 105.4° | 111.0° |
| N2 | C10 | H12 | 108.9° | 109.5° |
| N2 | C10 | H13 | 108.8° | 109.5° |
| N2 | C12 | H17 | 109.6° | 109.5° |
| N2 | C12 | H16 | 109.6° | 109.4° |
| CE1 | C18 | C19 | 121.0° | 119.8° |
| C18 | CE1 | C22 | 115.1° | 119.8° |
| CE1 | C18 | H19 | 119.5° | 120.1° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C19 | C18 | H19 | 119.5° | 120.0° |
| C18 | C19 | H20 | 119.9° | 120.0° |
| CE1 | C22 | C21 | 122.6° | 119.8° |
| CE1 | C22 | H22 | 118.7° | 120.1° |
| C19 | C20 | C21 | 122.5° | 120.3° |
| C19 | C20 | BR1 | 117.4° | 119.9° |
| C20 | C19 | H20 | 119.9° | 119.9° |
| C22 | C21 | C20 | 118.6° | 120.1° |
| C22 | C21 | H21 | 120.7° | 119.9° |
| C21 | C22 | H22 | 118.7° | 120.1° |
| C21 | C20 | BR1 | 120.1° | 119.8° |
| C20 | C21 | H21 | 120.7° | 119.9° |
| H9 | C8 | H8 | 109.5° | 109.6° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H15 | C11 | H14 | 109.5° | 109.6° |
| H17 | C12 | H16 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C16 | S1 | N3 | 177.3° | 179.6° |
| C16 | N5 | N4 | CD1 | 4.8° | 0.6° |
| N5 | C16 | S1 | CE2 | 179.5° | 180.0° |
| N5 | C16 | N3 | CD1 | 0.4° | 0.0° |
| N5 | C16 | N3 | CD2 | 179.9° | 179.8° |
| N4 | N5 | C16 | S1 | 175.1° | 179.3° |
| N4 | N5 | C16 | N3 | 2.2° | 0.4° |
| N5 | N4 | CD1 | N3 | 5.4° | 0.6° |
| N5 | N4 | CD1 | CE1 | 178.8° | 179.4° |
| OH | C2 | C7 | C3 | 179.5° | 179.9° |
| OH | C2 | C7 | CB | 175.5° | 180.0° |
| OH | C2 | C3 | C | 176.2° | 180.0° |
| OH | C2 | C7 | H7 | 4.5° | 0.2° |
| C2 | OH | C1 | H2 | 180.0° | 180.0° |
| C2 | OH | C1 | H3 | 60.0° | 59.9° |
| C2 | OH | C1 | H1 | 60.0° | 60.0° |
| OH | C2 | C3 | H4 | 3.8° | 0.0° |
| C1 | OH | C2 | C7 | 64.9° | 180.0° |
| C1 | OH | C2 | C3 | 115.6° | 0.0° |
| OH | C1 | H2 | H3 | 120.0° | 120.1° |
| OH | C1 | H2 | H1 | 120.0° | 119.9° |
| OH | C1 | H3 | H1 | 120.0° | 120.0° |
| S1 | C16 | N3 | CD1 | 179.1° | 179.8° |
| S1 | C16 | N3 | CD2 | 1.3° | 0.5° |
| C16 | S1 | CE2 | CD2 | 3.0° | 0.2° |
| C16 | S1 | CE2 | C12 | 179.2° | 179.8° |
| C16 | N3 | CD1 | N4 | 3.3° | 0.3° |
| N3 | C16 | S1 | CE2 | 2.2° | 0.4° |
| C16 | N3 | CD1 | CD2 | 179.3° | 179.7° |
| C16 | N3 | CD1 | CE1 | 179.5° | 179.7° |
| C16 | N3 | CD2 | CE2 | 0.7° | 0.4° |
| C16 | N3 | CD2 | H18 | 179.3° | 179.6° |
| N4 | CD1 | N3 | CE1 | 176.2° | 180.0° |
| N4 | CD1 | N3 | CD2 | 177.4° | 180.0° |
| N4 | CD1 | CE1 | C18 | 28.0° | 165.0° |
| N4 | CD1 | CE1 | C22 | 153.1° | 15.0° |
| S1 | CE2 | CD2 | N3 | 2.4° | 0.0° |
| S1 | CE2 | CD2 | C12 | 176.3° | 180.0° |
| S1 | CE2 | C12 | N2 | 42.3° | 65.0° |
| S1 | CE2 | CD2 | H18 | 177.6° | 179.9° |
| S1 | CE2 | C12 | H17 | 77.7° | 55.0° |
| S1 | CE2 | C12 | H16 | 162.3° | 175.0° |
| C2 | C7 | CB | H7 | 180.0° | 179.8° |
| C2 | C7 | CB | CA | 23.6° | 0.1° |
| C7 | C2 | C3 | C | 3.3° | 0.1° |
| C2 | C7 | CB | H6 | 156.4° | 179.9° |
| C7 | C2 | C3 | H4 | 176.6° | 179.9° |
| CB | C7 | C2 | C3 | 4.0° | 0.1° |
| C7 | CB | CA | H6 | 180.0° | 180.0° |
| C7 | CB | CA | C | 38.4° | 0.0° |
| C7 | CB | CA | N | 176.7° | 179.9° |
| C2 | C3 | C | H4 | 180.0° | 180.0° |
| C2 | C3 | C | CA | 18.9° | 0.0° |
| C3 | C2 | C7 | H7 | 176.0° | 179.7° |
| C2 | C3 | C | H5 | 161.1° | 179.9° |
| CB | CA | C | C3 | 33.3° | 0.0° |
| CB | CA | C | N | 136.9° | 179.9° |
| CB | CA | N | C8 | 30.5° | 0.1° |
| CB | CA | N | C11 | 168.8° | 123.8° |
| CA | CB | C7 | H7 | 156.4° | 179.8° |
| CB | CA | C | H5 | 146.7° | 180.0° |
| C3 | C | CA | H5 | 180.0° | 179.9° |
| C3 | C | CA | N | 170.2° | 180.0° |
| C | CA | N | C8 | 166.7° | 180.0° |
| C | CA | N | C11 | 32.7° | 56.2° |
| C | CA | CB | H6 | 141.5° | 180.0° |
| CA | C | C3 | H4 | 161.1° | 180.0° |
| CD1 | N3 | CD2 | CE2 | 178.5° | 180.0° |
| N3 | CD1 | CE1 | C18 | 156.2° | 15.0° |
| N3 | CD1 | CE1 | C22 | 22.8° | 165.0° |
| CD1 | N3 | CD2 | H18 | 1.5° | 0.0° |
| CE1 | CD1 | N3 | CD2 | 1.2° | 0.0° |
| CD1 | CE1 | C18 | C22 | 179.0° | 180.0° |
| CD1 | CE1 | C18 | C19 | 180.0° | 179.7° |
| CD1 | CE1 | C22 | C21 | 178.5° | 180.0° |
| CD1 | CE1 | C22 | H22 | 1.5° | 0.0° |
| CD1 | CE1 | C18 | H19 | 0.0° | 0.1° |
| N | C8 | C9 | H9 | 121.1° | 120.0° |
| N | C8 | C9 | H8 | 121.2° | 119.9° |
| C8 | N | CA | C11 | 160.7° | 123.9° |
| C8 | N | C11 | C10 | 16.4° | 59.3° |
| N | C8 | C9 | N2 | 36.0° | 58.4° |
| N | C8 | H9 | H8 | 116.3° | 120.1° |
| C8 | N | C11 | H15 | 137.6° | 179.3° |
| C8 | N | C11 | H14 | 104.8° | 60.6° |
| N | C8 | C9 | H10 | 156.1° | 61.6° |
| N | C8 | C9 | H11 | 84.2° | 178.4° |
| C9 | C8 | N | CA | 145.1° | 176.8° |
| C9 | C8 | N | C11 | 15.5° | 59.3° |
| C8 | C9 | N2 | H10 | 120.1° | 120.0° |
| C8 | C9 | N2 | H11 | 120.2° | 119.9° |
| C8 | C9 | N2 | C10 | 59.2° | 59.3° |
| C8 | C9 | N2 | C12 | 175.4° | 64.5° |
| C9 | C8 | H9 | H8 | 116.3° | 120.0° |
| C8 | C9 | H10 | H11 | 119.6° | 120.0° |
| CA | N | C11 | C10 | 145.1° | 176.8° |
| CA | N | C8 | H9 | 93.8° | 56.8° |
| CA | N | C8 | H8 | 23.9° | 63.3° |
| N | CA | C | H5 | 9.8° | 0.1° |
| N | CA | CB | H6 | 3.3° | 0.1° |
| CA | N | C11 | H15 | 23.8° | 56.8° |
| CA | N | C11 | H14 | 93.7° | 63.3° |
| N | C11 | C10 | H15 | 121.2° | 119.9° |
| N | C11 | C10 | H14 | 121.2° | 119.9° |
| N | C11 | C10 | N2 | 38.7° | 58.4° |
| C11 | N | C8 | H9 | 105.7° | 179.2° |
| C11 | N | C8 | H8 | 136.6° | 60.6° |
| N | C11 | C10 | H12 | 81.7° | 178.4° |
| N | C11 | C10 | H13 | 159.1° | 61.6° |
| N | C11 | H15 | H14 | 116.1° | 120.0° |
| N3 | CD2 | CE2 | H18 | 180.0° | 180.0° |
| N3 | CD2 | CE2 | C12 | 178.6° | 180.0° |
| C11 | C10 | N2 | C9 | 61.1° | 59.3° |
| C11 | C10 | N2 | H12 | 120.4° | 120.0° |
| C11 | C10 | N2 | H13 | 120.4° | 120.0° |
| C11 | C10 | N2 | C12 | 179.6° | 64.6° |
| C11 | C10 | H12 | H13 | 118.9° | 120.0° |
| C10 | C11 | H15 | H14 | 116.1° | 120.1° |
| CD2 | CE2 | C12 | N2 | 133.6° | 115.1° |
| CD2 | CE2 | C12 | H17 | 106.5° | 125.0° |
| CD2 | CE2 | C12 | H16 | 13.6° | 4.9° |
| CE2 | C12 | N2 | C9 | 78.8° | 170.0° |
| CE2 | C12 | N2 | C10 | 161.2° | 66.2° |
| CE2 | C12 | N2 | H17 | 120.0° | 120.0° |
| CE2 | C12 | N2 | H16 | 120.0° | 120.0° |
| C12 | CE2 | CD2 | H18 | 1.4° | 0.0° |
| CE2 | C12 | H17 | H16 | 120.2° | 120.1° |
| C9 | N2 | C10 | C12 | 118.6° | 123.9° |
| N2 | C9 | C8 | H9 | 85.2° | 178.4° |
| N2 | C9 | C8 | H8 | 157.1° | 61.5° |
| C9 | N2 | C10 | H12 | 59.3° | 179.3° |
| C9 | N2 | C10 | H13 | 178.6° | 60.6° |
| C9 | N2 | C12 | H17 | 161.3° | 70.0° |
| C9 | N2 | C12 | H16 | 41.2° | 50.0° |
| N2 | C9 | H10 | H11 | 119.5° | 120.1° |
| N2 | C10 | H12 | H13 | 118.9° | 120.1° |
| N2 | C10 | C11 | H15 | 160.0° | 178.3° |
| N2 | C10 | C11 | H14 | 82.5° | 61.5° |
| C10 | N2 | C12 | H17 | 41.2° | 53.8° |
| C10 | N2 | C12 | H16 | 78.9° | 173.8° |
| C10 | N2 | C9 | H10 | 179.3° | 60.7° |
| C10 | N2 | C9 | H11 | 61.0° | 179.3° |
| C12 | N2 | C10 | H12 | 59.2° | 55.4° |
| C12 | N2 | C10 | H13 | 60.0° | 175.5° |
| N2 | C12 | H17 | H16 | 120.1° | 120.0° |
| C12 | N2 | C9 | H10 | 64.4° | 175.5° |
| C12 | N2 | C9 | H11 | 55.3° | 55.4° |
| CE1 | C18 | C19 | H19 | 180.0° | 179.8° |
| CE1 | C18 | C19 | C20 | 1.2° | 0.5° |
| C18 | CE1 | C22 | C21 | 0.5° | 0.0° |
| C18 | CE1 | C22 | H22 | 179.5° | 180.0° |
| CE1 | C18 | C19 | H20 | 178.8° | 180.0° |
| C19 | C18 | CE1 | C22 | 1.0° | 0.3° |
| C18 | C19 | C20 | H20 | 180.0° | 179.5° |
| C18 | C19 | C20 | C21 | 0.2° | 0.5° |
| C18 | C19 | C20 | BR1 | 179.8° | 179.7° |
| CE1 | C22 | C21 | H22 | 180.0° | 180.0° |
| CE1 | C22 | C21 | C20 | 1.9° | 0.0° |
| CE1 | C22 | C21 | H21 | 178.1° | 180.0° |
| C22 | CE1 | C18 | H19 | 179.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.7° | 0.3° |
| C19 | C20 | C21 | BR1 | 180.0° | 179.7° |
| C19 | C20 | C21 | H21 | 178.2° | 179.8° |
| C20 | C19 | C18 | H19 | 178.8° | 179.7° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | BR1 | 178.3° | 180.0° |
| C20 | C21 | C22 | H22 | 178.1° | 180.0° |
| C21 | C20 | C19 | H20 | 179.8° | 180.0° |
| BR1 | C20 | C21 | H21 | 1.8° | 0.0° |
| BR1 | C20 | C19 | H20 | 0.2° | 0.3° |
| H7 | C7 | CB | H6 | 23.6° | 0.2° |
| H9 | C8 | C9 | H10 | 35.0° | 58.4° |
| H9 | C8 | C9 | H11 | 154.7° | 61.6° |
| H8 | C8 | C9 | H10 | 82.7° | 178.5° |
| H8 | C8 | C9 | H11 | 37.0° | 58.5° |
| H12 | C10 | C11 | H15 | 39.5° | 61.7° |
| H12 | C10 | C11 | H14 | 157.1° | 58.5° |
| H13 | C10 | C11 | H15 | 79.7° | 58.3° |
| H13 | C10 | C11 | H14 | 37.8° | 178.5° |
| H21 | C21 | C22 | H22 | 1.9° | 0.0° |
| H5 | C | C3 | H4 | 18.9° | 0.1° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H19 | C18 | C19 | H20 | 1.2° | 0.2° |
