GES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C15 | trip | 1.14Å | 1.27Å | |
| C14 | N5 | sing | 1.46Å | 1.46Å | |
| C15 | N5 | sing | 1.36Å | 1.27Å | |
| N5 | N4 | sing | 1.40Å | 1.41Å | |
| C8 | N1 | sing | 1.46Å | 1.49Å | |
| O2 | C12 | doub | 1.21Å | 1.22Å | |
| C6 | C4 | sing | 1.53Å | 1.53Å | |
| N4 | C12 | sing | 1.35Å | 1.33Å | |
| N4 | C13 | sing | 1.46Å | 1.45Å | |
| N2 | N1 | sing | 1.28Å | 1.39Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.35Å | Aromatic |
| C12 | C10 | sing | 1.51Å | 1.51Å | |
| O1 | C9 | doub | 1.22Å | 1.22Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C9 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C9 | N3 | sing | 1.35Å | 1.34Å | |
| C10 | N3 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C15 | N5 | 121.7° | 180.0° |
| C14 | N5 | C15 | 120.9° | 120.0° |
| C14 | N5 | N4 | 116.8° | 120.0° |
| N5 | C14 | H21 | 109.5° | 109.5° |
| N5 | C14 | H22 | 109.5° | 109.5° |
| N5 | C14 | H23 | 109.5° | 109.5° |
| C15 | N5 | N4 | 122.3° | 120.0° |
| N5 | N4 | C12 | 118.2° | 120.0° |
| N5 | N4 | C13 | 117.6° | 120.0° |
| C8 | N1 | N2 | 113.3° | 125.2° |
| C8 | N1 | C2 | 134.1° | 125.2° |
| N1 | C8 | H9 | 109.5° | 109.4° |
| N1 | C8 | H10 | 109.5° | 109.5° |
| N1 | C8 | H11 | 109.5° | 109.5° |
| O2 | C12 | N4 | 121.7° | 120.0° |
| O2 | C12 | C10 | 120.6° | 120.0° |
| C6 | C4 | C3 | 109.0° | 109.5° |
| C6 | C4 | C7 | 109.4° | 109.5° |
| C6 | C4 | C5 | 110.7° | 109.4° |
| C4 | C6 | H15 | 109.5° | 109.5° |
| C4 | C6 | H16 | 109.5° | 109.5° |
| C4 | C6 | H17 | 109.5° | 109.4° |
| C12 | N4 | C13 | 124.0° | 120.0° |
| N4 | C12 | C10 | 117.8° | 120.0° |
| N4 | C13 | H18 | 109.5° | 109.5° |
| N4 | C13 | H19 | 109.5° | 109.5° |
| N4 | C13 | H20 | 109.5° | 109.4° |
| N1 | N2 | C3 | 101.9° | 111.0° |
| N2 | N1 | C2 | 112.7° | 109.6° |
| N2 | C3 | C4 | 121.0° | 126.1° |
| N2 | C3 | C1 | 114.8° | 107.8° |
| N1 | C2 | C9 | 125.8° | 126.9° |
| N1 | C2 | C1 | 107.2° | 106.2° |
| C12 | C10 | N3 | 109.8° | 109.5° |
| C12 | C10 | C11 | 109.2° | 109.5° |
| C12 | C10 | H1 | 108.4° | 109.5° |
| O1 | C9 | C2 | 119.4° | 119.9° |
| O1 | C9 | N3 | 121.3° | 120.0° |
| C4 | C3 | C1 | 124.2° | 126.1° |
| C3 | C4 | C7 | 108.0° | 109.5° |
| C3 | C4 | C5 | 109.6° | 109.5° |
| C3 | C1 | C2 | 103.5° | 105.4° |
| C3 | C1 | H8 | 128.3° | 127.3° |
| C9 | C2 | C1 | 127.0° | 126.8° |
| C2 | C9 | N3 | 119.3° | 120.0° |
| C2 | C1 | H8 | 128.2° | 127.3° |
| C7 | C4 | C5 | 110.2° | 109.5° |
| C4 | C7 | H12 | 109.5° | 109.5° |
| C4 | C7 | H13 | 109.4° | 109.5° |
| C4 | C7 | H14 | 109.4° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C9 | N3 | C10 | 117.7° | 120.0° |
| C9 | N3 | H7 | 121.1° | 120.0° |
| N3 | C10 | C11 | 112.0° | 109.5° |
| N3 | C10 | H1 | 109.2° | 109.5° |
| C10 | N3 | H7 | 121.1° | 120.0° |
| C10 | C11 | C16 | 113.4° | 109.5° |
| C11 | C10 | H1 | 108.1° | 109.5° |
| C10 | C11 | H2 | 108.5° | 109.4° |
| C10 | C11 | H3 | 108.5° | 109.4° |
| C11 | C16 | C18 | 111.6° | 109.5° |
| C11 | C16 | C17 | 109.5° | 109.4° |
| C16 | C11 | H2 | 108.5° | 109.5° |
| C16 | C11 | H3 | 108.5° | 109.5° |
| C11 | C16 | H25 | 107.9° | 109.4° |
| C18 | C16 | C17 | 112.0° | 109.5° |
| C18 | C16 | H25 | 107.8° | 109.5° |
| C16 | C18 | H29 | 109.5° | 109.4° |
| C16 | C18 | H30 | 109.4° | 109.5° |
| C16 | C18 | H31 | 109.5° | 109.5° |
| C17 | C16 | H25 | 107.8° | 109.5° |
| C16 | C17 | H26 | 109.5° | 109.4° |
| C16 | C17 | H27 | 109.5° | 109.4° |
| C16 | C17 | H28 | 109.4° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H4 | C5 | H6 | 109.4° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H9 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H14 | 109.5° | 109.4° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H15 | C6 | H16 | 109.4° | 109.5° |
| H15 | C6 | H17 | 109.4° | 109.5° |
| H16 | C6 | H17 | 109.5° | 109.4° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H20 | 109.4° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.4° | 109.5° |
| H21 | C14 | H23 | 109.5° | 109.4° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| H26 | C17 | H27 | 109.5° | 109.4° |
| H26 | C17 | H28 | 109.4° | 109.5° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| H29 | C18 | H30 | 109.5° | 109.5° |
| H29 | C18 | H31 | 109.5° | 109.5° |
| H30 | C18 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C15 | N5 | C14 | 7.3° | 1.6° |
| N6 | C15 | N5 | N4 | 171.5° | 178.3° |
| C14 | N5 | C15 | N4 | 178.7° | 179.9° |
| C14 | N5 | N4 | C12 | 86.3° | 94.1° |
| C14 | N5 | N4 | C13 | 90.0° | 85.8° |
| N5 | C14 | H21 | H22 | 120.0° | 120.1° |
| N5 | C14 | H21 | H23 | 120.0° | 120.0° |
| N5 | C14 | H22 | H23 | 120.0° | 120.0° |
| C15 | N5 | N4 | C12 | 94.9° | 86.0° |
| C15 | N5 | N4 | C13 | 88.8° | 94.1° |
| C15 | N5 | C14 | H21 | 180.0° | 93.0° |
| C15 | N5 | C14 | H22 | 60.0° | 27.1° |
| C15 | N5 | C14 | H23 | 60.0° | 147.1° |
| N5 | N4 | C12 | O2 | 4.4° | 174.7° |
| N5 | N4 | C12 | C13 | 176.0° | 179.9° |
| N5 | N4 | C12 | C10 | 177.2° | 5.3° |
| N5 | N4 | C13 | H18 | 180.0° | 90.0° |
| N5 | N4 | C13 | H19 | 60.0° | 150.0° |
| N5 | N4 | C13 | H20 | 60.0° | 30.0° |
| N4 | N5 | C14 | H21 | 1.2° | 87.0° |
| N4 | N5 | C14 | H22 | 118.8° | 153.0° |
| N4 | N5 | C14 | H23 | 121.2° | 33.0° |
| C8 | N1 | N2 | C2 | 179.7° | 180.0° |
| C8 | N1 | N2 | C3 | 180.0° | 179.9° |
| C8 | N1 | C2 | C9 | 0.5° | 0.0° |
| C8 | N1 | C2 | C1 | 179.8° | 179.8° |
| N1 | C8 | H9 | H10 | 120.0° | 120.0° |
| N1 | C8 | H9 | H11 | 120.0° | 120.0° |
| N1 | C8 | H10 | H11 | 120.0° | 120.1° |
| O2 | C12 | N4 | C10 | 178.5° | 180.0° |
| O2 | C12 | N4 | C13 | 171.7° | 5.2° |
| O2 | C12 | C10 | N3 | 37.3° | 25.3° |
| O2 | C12 | C10 | C11 | 85.9° | 94.7° |
| O2 | C12 | C10 | H1 | 156.5° | 145.3° |
| C6 | C4 | C3 | N2 | 61.6° | 134.8° |
| C6 | C4 | C3 | C7 | 118.7° | 120.0° |
| C6 | C4 | C3 | C5 | 121.2° | 119.9° |
| C6 | C4 | C3 | C1 | 118.3° | 45.0° |
| C6 | C4 | C7 | C5 | 121.9° | 119.9° |
| C6 | C4 | C5 | H4 | 180.0° | 180.0° |
| C6 | C4 | C5 | H5 | 60.0° | 60.0° |
| C6 | C4 | C5 | H6 | 60.0° | 60.0° |
| C6 | C4 | C7 | H12 | 180.0° | 60.0° |
| C6 | C4 | C7 | H13 | 60.0° | 60.1° |
| C6 | C4 | C7 | H14 | 60.0° | 179.9° |
| C4 | C6 | H15 | H16 | 120.0° | 120.1° |
| C4 | C6 | H15 | H17 | 120.0° | 120.0° |
| C4 | C6 | H16 | H17 | 120.0° | 119.9° |
| N4 | C12 | C10 | N3 | 141.2° | 154.6° |
| N4 | C12 | C10 | C11 | 95.7° | 85.4° |
| N4 | C12 | C10 | H1 | 21.9° | 34.6° |
| C12 | N4 | C13 | H18 | 3.9° | 90.0° |
| C12 | N4 | C13 | H19 | 123.9° | 30.0° |
| C12 | N4 | C13 | H20 | 116.0° | 150.0° |
| C13 | N4 | C12 | C10 | 6.8° | 174.7° |
| N4 | C13 | H18 | H19 | 120.0° | 120.0° |
| N4 | C13 | H18 | H20 | 120.0° | 120.0° |
| N4 | C13 | H19 | H20 | 120.0° | 120.0° |
| N1 | N2 | C3 | C4 | 179.8° | 179.9° |
| N1 | N2 | C3 | C1 | 0.3° | 0.0° |
| N2 | N1 | C2 | C9 | 179.9° | 180.0° |
| N2 | N1 | C2 | C1 | 0.2° | 0.2° |
| N2 | N1 | C8 | H9 | 0.0° | 87.4° |
| N2 | N1 | C8 | H10 | 120.0° | 32.6° |
| N2 | N1 | C8 | H11 | 120.0° | 152.6° |
| C3 | N2 | N1 | C2 | 0.3° | 0.1° |
| N2 | C3 | C4 | C1 | 179.9° | 179.8° |
| N2 | C3 | C1 | C2 | 0.2° | 0.2° |
| N2 | C3 | C4 | C7 | 57.1° | 105.2° |
| N2 | C3 | C4 | C5 | 177.2° | 14.8° |
| N2 | C3 | C1 | H8 | 179.8° | 179.8° |
| N1 | C2 | C9 | O1 | 8.6° | 5.2° |
| N1 | C2 | C1 | C3 | 0.0° | 0.2° |
| N1 | C2 | C9 | C1 | 179.7° | 179.7° |
| N1 | C2 | C9 | N3 | 170.8° | 174.7° |
| N1 | C2 | C1 | H8 | 180.0° | 179.7° |
| C2 | N1 | C8 | H9 | 179.6° | 92.6° |
| C2 | N1 | C8 | H10 | 60.4° | 147.4° |
| C2 | N1 | C8 | H11 | 59.6° | 27.4° |
| C12 | C10 | N3 | C9 | 58.6° | 155.0° |
| C12 | C10 | N3 | C11 | 121.5° | 120.0° |
| C12 | C10 | N3 | H1 | 118.8° | 120.0° |
| C12 | C10 | C11 | H1 | 117.8° | 120.0° |
| C12 | C10 | C11 | C16 | 167.7° | 173.3° |
| C12 | C10 | C11 | H2 | 71.8° | 66.7° |
| C12 | C10 | C11 | H3 | 47.1° | 53.3° |
| C12 | C10 | N3 | H7 | 121.4° | 25.0° |
| O1 | C9 | C2 | N3 | 179.4° | 179.9° |
| O1 | C9 | C2 | C1 | 171.1° | 175.0° |
| O1 | C9 | N3 | C10 | 16.0° | 5.1° |
| O1 | C9 | N3 | H7 | 164.0° | 174.9° |
| C4 | C3 | C1 | C2 | 179.8° | 180.0° |
| C3 | C4 | C7 | C5 | 119.7° | 120.0° |
| C3 | C4 | C5 | H4 | 59.8° | 60.0° |
| C3 | C4 | C5 | H5 | 179.8° | 60.0° |
| C3 | C4 | C5 | H6 | 60.2° | 180.0° |
| C4 | C3 | C1 | H8 | 0.1° | 0.0° |
| C3 | C4 | C7 | H12 | 61.6° | 180.0° |
| C3 | C4 | C7 | H13 | 58.4° | 60.0° |
| C3 | C4 | C7 | H14 | 178.4° | 60.0° |
| C3 | C4 | C6 | H15 | 180.0° | 180.0° |
| C3 | C4 | C6 | H16 | 60.0° | 59.9° |
| C3 | C4 | C6 | H17 | 60.0° | 60.0° |
| C3 | C1 | C2 | C9 | 179.7° | 180.0° |
| C3 | C1 | C2 | H8 | 180.0° | 180.0° |
| C1 | C3 | C4 | C7 | 123.0° | 75.0° |
| C1 | C3 | C4 | C5 | 2.9° | 165.0° |
| C2 | C9 | N3 | C10 | 163.3° | 174.9° |
| C2 | C9 | N3 | H7 | 16.7° | 5.0° |
| C9 | C2 | C1 | H8 | 0.3° | 0.0° |
| C1 | C2 | C9 | N3 | 9.5° | 5.0° |
| C7 | C4 | C5 | H4 | 58.9° | 60.0° |
| C7 | C4 | C5 | H5 | 61.2° | 180.0° |
| C7 | C4 | C5 | H6 | 178.9° | 60.0° |
| C4 | C7 | H12 | H13 | 120.0° | 120.0° |
| C4 | C7 | H12 | H14 | 120.0° | 120.0° |
| C4 | C7 | H13 | H14 | 120.0° | 120.0° |
| C7 | C4 | C6 | H15 | 62.2° | 59.9° |
| C7 | C4 | C6 | H16 | 57.8° | 180.0° |
| C7 | C4 | C6 | H17 | 177.9° | 60.1° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H6 | 120.0° | 120.0° |
| C4 | C5 | H5 | H6 | 120.0° | 120.0° |
| C5 | C4 | C7 | H12 | 58.1° | 60.0° |
| C5 | C4 | C7 | H13 | 178.1° | 180.0° |
| C5 | C4 | C7 | H14 | 61.9° | 60.0° |
| C5 | C4 | C6 | H15 | 59.4° | 60.0° |
| C5 | C4 | C6 | H16 | 179.4° | 60.1° |
| C5 | C4 | C6 | H17 | 60.5° | 180.0° |
| C9 | N3 | C10 | H7 | 180.0° | 179.9° |
| C9 | N3 | C10 | C11 | 179.9° | 85.0° |
| C9 | N3 | C10 | H1 | 60.2° | 35.1° |
| N3 | C10 | C11 | H1 | 120.3° | 120.0° |
| N3 | C10 | C11 | C16 | 70.5° | 66.7° |
| N3 | C10 | C11 | H2 | 50.1° | 53.3° |
| N3 | C10 | C11 | H3 | 169.0° | 173.3° |
| C10 | C11 | C16 | H2 | 120.6° | 120.0° |
| C10 | C11 | C16 | H3 | 120.5° | 120.0° |
| C10 | C11 | C16 | C18 | 65.5° | 65.0° |
| C10 | C11 | C16 | C17 | 169.8° | 175.0° |
| C10 | C11 | H2 | H3 | 118.2° | 119.9° |
| C11 | C10 | N3 | H7 | 0.1° | 95.0° |
| C10 | C11 | C16 | H25 | 52.8° | 55.0° |
| C11 | C16 | C18 | C17 | 123.3° | 120.0° |
| C11 | C16 | C18 | H25 | 118.3° | 120.0° |
| C11 | C16 | C17 | H25 | 117.1° | 119.9° |
| C16 | C11 | C10 | H1 | 49.9° | 53.3° |
| C16 | C11 | H2 | H3 | 118.2° | 120.1° |
| C11 | C16 | C17 | H26 | 180.0° | 60.0° |
| C11 | C16 | C17 | H27 | 60.0° | 179.9° |
| C11 | C16 | C17 | H28 | 60.0° | 60.0° |
| C11 | C16 | C18 | H29 | 180.0° | 180.0° |
| C11 | C16 | C18 | H30 | 60.0° | 60.0° |
| C11 | C16 | C18 | H31 | 60.0° | 60.0° |
| C18 | C16 | C17 | H25 | 118.5° | 120.1° |
| C18 | C16 | C11 | H2 | 173.9° | 175.0° |
| C18 | C16 | C11 | H3 | 55.0° | 55.0° |
| C18 | C16 | C17 | H26 | 55.6° | 60.0° |
| C18 | C16 | C17 | H27 | 175.6° | 60.0° |
| C18 | C16 | C17 | H28 | 64.4° | 180.0° |
| C16 | C18 | H29 | H30 | 120.0° | 120.0° |
| C16 | C18 | H29 | H31 | 120.0° | 120.0° |
| C16 | C18 | H30 | H31 | 120.0° | 120.0° |
| C17 | C16 | C11 | H2 | 49.2° | 55.0° |
| C17 | C16 | C11 | H3 | 69.7° | 65.1° |
| C16 | C17 | H26 | H27 | 120.0° | 119.9° |
| C16 | C17 | H26 | H28 | 120.0° | 120.1° |
| C16 | C17 | H27 | H28 | 120.0° | 120.1° |
| C17 | C16 | C18 | H29 | 56.7° | 60.0° |
| C17 | C16 | C18 | H30 | 63.3° | 60.0° |
| C17 | C16 | C18 | H31 | 176.8° | 180.0° |
| H1 | C10 | C11 | H2 | 170.4° | 173.3° |
| H1 | C10 | C11 | H3 | 70.7° | 66.7° |
| H1 | C10 | N3 | H7 | 119.8° | 145.0° |
| H2 | C11 | C16 | H25 | 67.8° | 65.0° |
| H3 | C11 | C16 | H25 | 173.3° | 175.0° |
| H4 | C5 | H5 | H6 | 120.0° | 120.0° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
| H12 | C7 | H13 | H14 | 120.0° | 120.0° |
| H15 | C6 | H16 | H17 | 119.9° | 120.0° |
| H18 | C13 | H19 | H20 | 120.0° | 120.0° |
| H21 | C14 | H22 | H23 | 120.0° | 119.9° |
| H25 | C16 | C17 | H26 | 62.9° | 180.0° |
| H25 | C16 | C17 | H27 | 57.1° | 60.1° |
| H25 | C16 | C17 | H28 | 177.1° | 59.9° |
| H25 | C16 | C18 | H29 | 61.7° | 60.0° |
| H25 | C16 | C18 | H30 | 178.3° | 180.0° |
| H25 | C16 | C18 | H31 | 58.3° | 59.9° |
| H26 | C17 | H27 | H28 | 120.0° | 120.0° |
| H29 | C18 | H30 | H31 | 120.0° | 120.0° |
