72L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CE1 | C15 | doub | 1.38Å | 1.28Å | Aromatic |
| CE1 | CD1 | sing | 1.38Å | 1.49Å | Aromatic |
| C15 | CE2 | sing | 1.39Å | 1.34Å | Aromatic |
| CD1 | CG | doub | 1.39Å | 1.41Å | Aromatic |
| CE2 | C18 | sing | 1.48Å | 1.50Å | |
| CE2 | CD2 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.54Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.58Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.57Å | Aromatic |
| CG | CD2 | sing | 1.39Å | 1.44Å | Aromatic |
| CG | CB | sing | 1.48Å | 1.53Å | |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| N | CA | sing | 1.38Å | 1.51Å | Aromatic |
| N | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| OH | S1 | doub | 1.42Å | 1.52Å | |
| CB | CA | doub | 1.40Å | 1.43Å | Aromatic |
| CB | N1 | sing | 1.33Å | 1.43Å | Aromatic |
| CA | C | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | N3 | doub | 1.30Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.39Å | Aromatic |
| C | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| C | N2 | doub | 1.34Å | 1.40Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | N6 | sing | 1.66Å | 1.75Å | |
| S1 | C9 | sing | 1.76Å | 1.76Å | |
| C8 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | N5 | sing | 1.39Å | 1.56Å | |
| C9 | C10 | doub | 1.38Å | 1.44Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.46Å | |
| C6 | C11 | doub | 1.39Å | 1.48Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.46Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N6 | H10 | sing | 0.97Å | 1.00Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å | |
| CD1 | H12 | sing | 1.08Å | 1.08Å | |
| CE1 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| CD2 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | CE1 | CD1 | 126.3° | 120.3° |
| CE1 | C15 | CE2 | 113.5° | 120.1° |
| C15 | CE1 | H13 | 116.8° | 119.9° |
| CE1 | C15 | H14 | 123.3° | 119.9° |
| CE1 | CD1 | CG | 121.0° | 120.1° |
| CE1 | CD1 | H12 | 119.5° | 119.9° |
| CD1 | CE1 | H13 | 116.8° | 119.8° |
| C15 | CE2 | C18 | 114.7° | 120.1° |
| C15 | CE2 | CD2 | 120.5° | 119.9° |
| CE2 | C15 | H14 | 123.2° | 119.9° |
| CD1 | CG | CD2 | 105.6° | 119.9° |
| CD1 | CG | CB | 124.0° | 120.0° |
| CG | CD1 | H12 | 119.5° | 120.0° |
| C18 | CE2 | CD2 | 123.6° | 120.1° |
| CE2 | C18 | C19 | 123.4° | 120.1° |
| CE2 | C18 | C23 | 123.8° | 120.1° |
| CE2 | CD2 | CG | 129.4° | 119.8° |
| CE2 | CD2 | H15 | 115.3° | 120.1° |
| C18 | C19 | C20 | 117.4° | 119.9° |
| C19 | C18 | C23 | 112.4° | 119.8° |
| C18 | C19 | H16 | 121.3° | 120.1° |
| C19 | C20 | C21 | 135.0° | 120.1° |
| C20 | C19 | H16 | 121.3° | 120.1° |
| C19 | C20 | H17 | 112.5° | 119.9° |
| C18 | C23 | C22 | 127.7° | 119.8° |
| C18 | C23 | H20 | 116.1° | 120.0° |
| C23 | C22 | C21 | 128.5° | 120.1° |
| C23 | C22 | H19 | 115.7° | 119.9° |
| C22 | C23 | H20 | 116.2° | 120.1° |
| C20 | C21 | C22 | 98.2° | 120.3° |
| C21 | C20 | H17 | 112.5° | 119.9° |
| C20 | C21 | H18 | 130.9° | 119.9° |
| CD2 | CG | CB | 127.2° | 120.1° |
| CG | CD2 | H15 | 115.3° | 120.1° |
| CG | CB | CA | 125.2° | 120.7° |
| CG | CB | N1 | 119.5° | 120.7° |
| C22 | C21 | H18 | 130.9° | 119.8° |
| C21 | C22 | H19 | 115.7° | 120.0° |
| CA | N | C5 | 107.3° | 107.2° |
| N | CA | CB | 136.9° | 135.2° |
| N | CA | C | 104.3° | 106.0° |
| CA | N | H8 | 126.4° | 126.4° |
| N | C5 | N3 | 106.6° | 110.2° |
| N | C5 | H1 | 126.7° | 124.9° |
| C5 | N | H8 | 126.3° | 126.4° |
| OH | S1 | O2 | 85.1° | 123.2° |
| OH | S1 | N6 | 111.2° | 106.4° |
| OH | S1 | C9 | 125.2° | 106.4° |
| CA | CB | N1 | 115.2° | 118.6° |
| CB | CA | C | 117.8° | 118.8° |
| CB | N1 | C2 | 128.7° | 121.0° |
| CA | C | N3 | 106.8° | 106.8° |
| CA | C | N2 | 119.3° | 118.7° |
| C5 | N3 | C | 113.5° | 109.8° |
| N3 | C5 | H1 | 126.7° | 124.9° |
| N1 | C2 | N2 | 110.8° | 122.4° |
| N1 | C2 | N5 | 128.5° | 118.8° |
| N3 | C | N2 | 130.3° | 134.5° |
| C | N2 | C2 | 126.2° | 120.6° |
| O2 | S1 | N6 | 115.8° | 106.4° |
| O2 | S1 | C9 | 117.0° | 106.4° |
| N6 | S1 | C9 | 102.7° | 107.2° |
| S1 | N6 | H10 | 109.5° | 120.0° |
| S1 | N6 | H11 | 109.5° | 120.0° |
| S1 | C9 | C8 | 103.3° | 119.9° |
| S1 | C9 | C10 | 138.0° | 120.0° |
| C7 | C8 | C9 | 123.8° | 120.1° |
| C8 | C7 | C6 | 124.6° | 119.9° |
| C8 | C7 | H4 | 117.7° | 120.1° |
| C7 | C8 | H5 | 118.1° | 119.9° |
| C8 | C9 | C10 | 118.7° | 120.1° |
| C9 | C8 | H5 | 118.1° | 120.0° |
| C7 | C6 | N5 | 110.1° | 120.1° |
| C7 | C6 | C11 | 114.5° | 119.9° |
| C6 | C7 | H4 | 117.7° | 120.0° |
| N2 | C2 | N5 | 120.7° | 118.8° |
| C2 | N5 | C6 | 127.0° | 120.0° |
| C2 | N5 | H9 | 116.5° | 120.0° |
| C9 | C10 | C11 | 117.2° | 120.1° |
| C9 | C10 | H6 | 121.4° | 119.9° |
| N5 | C6 | C11 | 135.4° | 120.1° |
| C6 | N5 | H9 | 116.5° | 119.9° |
| C6 | C11 | C10 | 120.7° | 119.9° |
| C6 | C11 | H3 | 119.6° | 120.1° |
| C10 | C11 | H3 | 119.6° | 120.0° |
| C11 | C10 | H6 | 121.4° | 120.0° |
| H10 | N6 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | CE1 | CD1 | H13 | 180.0° | 180.0° |
| CE1 | C15 | CE2 | H14 | 180.0° | 180.0° |
| C15 | CE1 | CD1 | CG | 16.0° | 0.0° |
| CE1 | C15 | CE2 | C18 | 159.1° | 180.0° |
| CE1 | C15 | CE2 | CD2 | 8.4° | 0.1° |
| C15 | CE1 | CD1 | H12 | 164.0° | 179.9° |
| CD1 | CE1 | C15 | CE2 | 20.6° | 0.1° |
| CE1 | CD1 | CG | H12 | 180.0° | 179.9° |
| CE1 | CD1 | CG | CD2 | 1.8° | 0.0° |
| CE1 | CD1 | CG | CB | 162.7° | 179.7° |
| CD1 | CE1 | C15 | H14 | 159.5° | 180.0° |
| C15 | CE2 | C18 | CD2 | 167.1° | 180.0° |
| C15 | CE2 | C18 | C19 | 84.6° | 179.7° |
| C15 | CE2 | C18 | C23 | 102.7° | 0.0° |
| C15 | CE2 | CD2 | CG | 9.7° | 0.1° |
| CE2 | C15 | CE1 | H13 | 159.4° | 180.0° |
| C15 | CE2 | CD2 | H15 | 170.3° | 179.7° |
| CD1 | CG | CD2 | CE2 | 13.7° | 0.0° |
| CD1 | CG | CD2 | CB | 160.2° | 179.8° |
| CD1 | CG | CB | CA | 54.1° | 34.7° |
| CD1 | CG | CB | N1 | 120.8° | 145.3° |
| CG | CD1 | CE1 | H13 | 164.0° | 180.0° |
| CD1 | CG | CD2 | H15 | 166.3° | 179.7° |
| CE2 | C18 | C19 | C23 | 173.4° | 179.7° |
| CE2 | C18 | C19 | C20 | 166.0° | 180.0° |
| CE2 | C18 | C23 | C22 | 162.3° | 179.7° |
| C18 | CE2 | CD2 | CG | 176.1° | 180.0° |
| C18 | CE2 | C15 | H14 | 20.8° | 0.0° |
| C18 | CE2 | CD2 | H15 | 3.9° | 0.3° |
| CE2 | C18 | C19 | H16 | 14.0° | 0.0° |
| CE2 | C18 | C23 | H20 | 17.7° | 0.0° |
| CD2 | CE2 | C18 | C19 | 82.5° | 0.3° |
| CD2 | CE2 | C18 | C23 | 90.2° | 180.0° |
| CE2 | CD2 | CG | H15 | 180.0° | 179.6° |
| CE2 | CD2 | CG | CB | 173.8° | 179.7° |
| CD2 | CE2 | C15 | H14 | 171.6° | 179.9° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C19 | C18 | C23 | C22 | 11.1° | 0.6° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C18 | C19 | C20 | H17 | 179.5° | 180.0° |
| C19 | C18 | C23 | H20 | 168.9° | 179.7° |
| C20 | C19 | C18 | C23 | 7.4° | 0.3° |
| C19 | C20 | C21 | H17 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 3.3° | 0.0° |
| C19 | C20 | C21 | H18 | 176.8° | 180.0° |
| C18 | C23 | C22 | H20 | 180.0° | 179.7° |
| C18 | C23 | C22 | C21 | 7.6° | 0.6° |
| C23 | C18 | C19 | H16 | 172.6° | 179.7° |
| C18 | C23 | C22 | H19 | 172.4° | 179.6° |
| C23 | C22 | C21 | C20 | 0.1° | 0.3° |
| C23 | C22 | C21 | H19 | 180.0° | 179.8° |
| C23 | C22 | C21 | H18 | 179.9° | 179.8° |
| C20 | C21 | C22 | H18 | 180.0° | 179.9° |
| C21 | C20 | C19 | H16 | 179.5° | 180.0° |
| C20 | C21 | C22 | H19 | 179.9° | 179.9° |
| CD2 | CG | CB | CA | 149.1° | 145.0° |
| CD2 | CG | CB | N1 | 35.9° | 34.9° |
| CD2 | CG | CD1 | H12 | 178.2° | 179.9° |
| CG | CB | CA | N | 1.0° | 0.3° |
| CG | CB | CA | N1 | 175.1° | 180.0° |
| CG | CB | CA | C | 167.4° | 179.9° |
| CG | CB | N1 | C2 | 177.0° | 180.0° |
| CB | CG | CD1 | H12 | 17.3° | 0.3° |
| CB | CG | CD2 | H15 | 6.2° | 0.1° |
| C22 | C21 | C20 | H17 | 176.8° | 180.0° |
| C21 | C22 | C23 | H20 | 172.4° | 179.7° |
| CA | N | C5 | H8 | 180.0° | 180.0° |
| N | CA | CB | C | 166.4° | 179.8° |
| N | CA | CB | N1 | 174.2° | 179.7° |
| CA | N | C5 | N3 | 4.5° | 0.3° |
| N | CA | C | N3 | 12.3° | 0.2° |
| N | CA | C | N2 | 173.2° | 179.8° |
| CA | N | C5 | H1 | 175.6° | 179.9° |
| C5 | N | CA | CB | 178.2° | 179.9° |
| C5 | N | CA | C | 10.6° | 0.3° |
| N | C5 | N3 | H1 | 180.0° | 179.8° |
| N | C5 | N3 | C | 3.6° | 0.2° |
| OH | S1 | O2 | N6 | 111.3° | 122.9° |
| OH | S1 | O2 | C9 | 127.3° | 123.0° |
| OH | S1 | N6 | C9 | 136.2° | 113.6° |
| OH | S1 | C9 | C8 | 56.6° | 23.5° |
| OH | S1 | C9 | C10 | 125.5° | 156.2° |
| OH | S1 | N6 | H10 | 180.0° | 66.5° |
| OH | S1 | N6 | H11 | 60.0° | 113.6° |
| CA | CB | N1 | C2 | 1.6° | 0.0° |
| CB | CA | C | N3 | 177.2° | 180.0° |
| CB | CA | C | N2 | 16.3° | 0.0° |
| CB | CA | N | H8 | 1.8° | 0.1° |
| N1 | CB | CA | C | 7.7° | 0.0° |
| CB | N1 | C2 | N2 | 2.0° | 0.1° |
| CB | N1 | C2 | N5 | 178.3° | 180.0° |
| CA | C | N3 | C5 | 10.6° | 0.0° |
| CA | C | N3 | N2 | 158.0° | 179.9° |
| CA | C | N2 | C2 | 17.2° | 0.0° |
| C | CA | N | H8 | 169.4° | 179.7° |
| C5 | N3 | C | N2 | 168.7° | 180.0° |
| N3 | C5 | N | H8 | 175.5° | 179.7° |
| N1 | C2 | N2 | C | 7.5° | 0.1° |
| N1 | C2 | N2 | N5 | 179.7° | 179.9° |
| N1 | C2 | N5 | C6 | 3.3° | 174.5° |
| N1 | C2 | N5 | H9 | 176.7° | 5.4° |
| N3 | C | N2 | C2 | 172.9° | 179.9° |
| C | N3 | C5 | H1 | 176.4° | 180.0° |
| C | N2 | C2 | N5 | 172.2° | 180.0° |
| O2 | S1 | N6 | C9 | 128.8° | 113.5° |
| O2 | S1 | C9 | C8 | 160.7° | 156.5° |
| O2 | S1 | C9 | C10 | 21.4° | 23.2° |
| O2 | S1 | N6 | H10 | 85.0° | 66.4° |
| O2 | S1 | N6 | H11 | 35.0° | 113.5° |
| N6 | S1 | C9 | C8 | 71.2° | 90.0° |
| N6 | S1 | C9 | C10 | 106.6° | 90.3° |
| S1 | N6 | H10 | H11 | 120.0° | 179.9° |
| S1 | C9 | C8 | C7 | 174.6° | 180.0° |
| S1 | C9 | C8 | C10 | 178.3° | 179.7° |
| S1 | C9 | C10 | C11 | 179.4° | 180.0° |
| S1 | C9 | C8 | H5 | 5.4° | 0.0° |
| S1 | C9 | C10 | H6 | 0.6° | 0.3° |
| C9 | S1 | N6 | H10 | 43.8° | 179.9° |
| C9 | S1 | N6 | H11 | 163.8° | 0.1° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 7.1° | 0.2° |
| C8 | C7 | C6 | N5 | 175.3° | 180.0° |
| C8 | C7 | C6 | C11 | 5.2° | 0.3° |
| C9 | C8 | C7 | C6 | 8.6° | 0.1° |
| C8 | C9 | C10 | C11 | 3.1° | 0.3° |
| C9 | C8 | C7 | H4 | 171.4° | 180.0° |
| C8 | C9 | C10 | H6 | 176.9° | 179.9° |
| C7 | C6 | N5 | C2 | 6.4° | 146.5° |
| C7 | C6 | N5 | C11 | 179.3° | 179.7° |
| C7 | C6 | C11 | C10 | 1.3° | 0.3° |
| C7 | C6 | C11 | H3 | 178.7° | 179.7° |
| C6 | C7 | C8 | H5 | 171.4° | 180.0° |
| C7 | C6 | N5 | H9 | 173.6° | 33.6° |
| N2 | C2 | N5 | C6 | 176.3° | 5.6° |
| N2 | C2 | N5 | H9 | 3.7° | 174.5° |
| C2 | N5 | C6 | H9 | 180.0° | 179.9° |
| C2 | N5 | C6 | C11 | 174.3° | 33.8° |
| C9 | C10 | C11 | C6 | 0.4° | 0.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.7° |
| C9 | C10 | C11 | H3 | 179.6° | 180.0° |
| C10 | C9 | C8 | H5 | 172.9° | 179.7° |
| N5 | C6 | C11 | C10 | 179.4° | 180.0° |
| N5 | C6 | C11 | H3 | 0.6° | 0.0° |
| N5 | C6 | C7 | H4 | 4.7° | 0.1° |
| C6 | C11 | C10 | H3 | 180.0° | 180.0° |
| C11 | C6 | C7 | H4 | 174.8° | 179.8° |
| C6 | C11 | C10 | H6 | 179.6° | 179.7° |
| C11 | C6 | N5 | H9 | 5.7° | 146.2° |
| H1 | C5 | N | H8 | 4.4° | 0.2° |
| H3 | C11 | C10 | H6 | 0.4° | 0.3° |
| H4 | C7 | C8 | H5 | 8.6° | 0.1° |
| H12 | CD1 | CE1 | H13 | 16.0° | 0.1° |
| H13 | CE1 | C15 | H14 | 20.6° | 0.0° |
| H16 | C19 | C20 | H17 | 0.5° | 0.0° |
| H17 | C20 | C21 | H18 | 3.2° | 0.1° |
| H18 | C21 | C22 | H19 | 0.1° | 0.0° |
| H19 | C22 | C23 | H20 | 7.6° | 0.0° |
