GJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C17 | doub | 1.22Å | 1.28Å | |
| O5 | C17 | sing | 1.35Å | 1.26Å | |
| C17 | C8 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.50Å | 1.50Å | |
| C8 | C7 | doub | 1.32Å | 1.34Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | sing | 1.50Å | 1.50Å | |
| N4 | N2 | sing | 1.29Å | 1.36Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.32Å | Aromatic |
| C10 | N2 | sing | 1.46Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| N2 | C14 | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | C15 | sing | 1.34Å | 1.35Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.53Å | 1.53Å | |
| C6 | O1 | sing | 1.43Å | 1.44Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C11 | N1 | sing | 1.47Å | 1.45Å | |
| C16 | O3 | sing | 1.43Å | 1.42Å | |
| O1 | C3 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| N1 | C12 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| O2 | C12 | doub | 1.21Å | 1.21Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | 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 | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| O3 | H27 | sing | 0.97Å | 0.95Å | |
| O5 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C17 | O5 | 120.6° | 120.0° |
| O4 | C17 | C8 | 120.5° | 120.1° |
| O5 | C17 | C8 | 118.8° | 120.0° |
| C17 | O5 | H28 | 109.5° | 117.0° |
| C17 | C8 | C9 | 121.6° | 118.2° |
| C17 | C8 | C7 | 117.8° | 118.1° |
| C9 | C8 | C7 | 120.3° | 123.8° |
| C8 | C9 | C10 | 112.2° | 110.2° |
| C8 | C9 | H21 | 108.8° | 109.3° |
| C8 | C9 | H22 | 108.8° | 109.3° |
| C8 | C7 | C6 | 124.8° | 123.8° |
| C8 | C7 | H9 | 117.6° | 118.1° |
| C9 | C10 | N2 | 111.8° | 109.6° |
| C9 | C10 | C11 | 110.0° | 108.5° |
| C9 | C10 | H11 | 108.3° | 109.8° |
| C10 | C9 | H21 | 108.8° | 109.3° |
| C10 | C9 | H22 | 108.7° | 109.4° |
| C7 | C6 | C11 | 111.7° | 110.1° |
| C7 | C6 | O1 | 107.6° | 109.4° |
| C7 | C6 | H7 | 108.1° | 109.2° |
| C6 | C7 | H9 | 117.6° | 118.1° |
| N2 | N4 | N3 | 109.4° | 110.2° |
| N4 | N2 | C10 | 119.8° | 125.9° |
| N4 | N2 | C14 | 108.2° | 108.2° |
| N4 | N3 | C15 | 107.2° | 108.9° |
| N2 | C10 | C11 | 110.4° | 109.7° |
| C10 | N2 | C14 | 130.6° | 125.9° |
| N2 | C10 | H11 | 108.7° | 109.6° |
| C10 | C11 | C6 | 112.1° | 108.5° |
| C10 | C11 | N1 | 110.9° | 109.6° |
| C11 | C10 | H11 | 107.5° | 109.6° |
| C10 | C11 | H23 | 107.0° | 109.7° |
| N2 | C14 | C15 | 106.4° | 106.2° |
| N2 | C14 | H24 | 126.8° | 126.9° |
| N3 | C15 | C14 | 108.5° | 106.5° |
| N3 | C15 | C16 | 121.3° | 126.7° |
| C14 | C15 | C16 | 129.7° | 126.8° |
| C15 | C14 | H24 | 126.8° | 126.9° |
| C11 | C6 | O1 | 112.6° | 109.4° |
| C6 | C11 | N1 | 110.6° | 109.6° |
| C11 | C6 | H7 | 107.7° | 109.4° |
| C6 | C11 | H23 | 107.5° | 109.6° |
| C6 | O1 | C3 | 114.4° | 114.0° |
| O1 | C6 | H7 | 108.9° | 109.4° |
| C15 | C16 | O3 | 107.3° | 109.5° |
| C15 | C16 | H25 | 110.0° | 109.5° |
| C15 | C16 | H26 | 110.0° | 109.5° |
| C11 | N1 | C12 | 123.8° | 120.0° |
| C11 | N1 | H1 | 118.1° | 120.0° |
| N1 | C11 | H23 | 108.5° | 109.8° |
| O3 | C16 | H25 | 110.0° | 109.4° |
| O3 | C16 | H26 | 110.0° | 109.5° |
| C16 | O3 | H27 | 109.5° | 114.1° |
| O1 | C3 | C2 | 115.4° | 109.5° |
| O1 | C3 | C4 | 103.6° | 109.5° |
| O1 | C3 | H20 | 107.3° | 109.5° |
| C1 | C2 | C3 | 116.2° | 109.4° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.4° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C1 | C2 | H18 | 107.8° | 109.5° |
| C1 | C2 | H19 | 107.8° | 109.5° |
| N1 | C12 | O2 | 121.5° | 120.1° |
| N1 | C12 | C13 | 117.8° | 120.0° |
| C12 | N1 | H1 | 118.1° | 120.0° |
| C2 | C3 | C4 | 117.2° | 109.5° |
| C3 | C2 | H18 | 107.8° | 109.5° |
| C3 | C2 | H19 | 107.8° | 109.5° |
| C2 | C3 | H20 | 106.3° | 109.5° |
| C3 | C4 | C5 | 113.2° | 109.4° |
| C3 | C4 | H2 | 108.5° | 109.5° |
| C3 | C4 | H3 | 108.5° | 109.5° |
| C4 | C3 | H20 | 106.4° | 109.4° |
| O2 | C12 | C13 | 120.6° | 120.0° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.4° |
| C5 | C4 | H2 | 108.5° | 109.5° |
| C5 | C4 | H3 | 108.6° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.4° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.4° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H4 | C5 | H6 | 109.5° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.6° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.5° |
| H21 | C9 | H22 | 109.5° | 109.2° |
| H25 | C16 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C17 | O5 | C8 | 177.5° | 179.9° |
| O4 | C17 | C8 | C9 | 11.1° | 180.0° |
| O4 | C17 | C8 | C7 | 174.9° | 0.1° |
| O4 | C17 | O5 | H28 | 0.0° | 0.0° |
| O5 | C17 | C8 | C9 | 171.4° | 0.0° |
| O5 | C17 | C8 | C7 | 2.5° | 180.0° |
| C17 | C8 | C9 | C7 | 173.8° | 180.0° |
| C17 | C8 | C9 | C10 | 152.7° | 162.8° |
| C17 | C8 | C7 | C6 | 167.3° | 179.6° |
| C17 | C8 | C7 | H9 | 12.7° | 0.4° |
| C17 | C8 | C9 | H21 | 86.9° | 77.0° |
| C17 | C8 | C9 | H22 | 32.3° | 42.6° |
| C8 | C17 | O5 | H28 | 177.5° | 180.0° |
| C8 | C9 | C10 | H21 | 120.4° | 120.2° |
| C8 | C9 | C10 | H22 | 120.4° | 120.2° |
| C9 | C8 | C7 | C6 | 18.7° | 0.4° |
| C8 | C9 | C10 | N2 | 174.7° | 169.5° |
| C8 | C9 | C10 | C11 | 51.6° | 49.7° |
| C9 | C8 | C7 | H9 | 161.3° | 179.6° |
| C8 | C9 | C10 | H11 | 65.6° | 70.1° |
| C8 | C9 | H21 | H22 | 118.8° | 119.6° |
| C7 | C8 | C9 | C10 | 33.5° | 17.1° |
| C8 | C7 | C6 | H9 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 22.4° | 17.1° |
| C8 | C7 | C6 | O1 | 146.5° | 137.4° |
| C8 | C7 | C6 | H7 | 96.0° | 103.0° |
| C7 | C8 | C9 | H21 | 86.9° | 103.1° |
| C7 | C8 | C9 | H22 | 153.9° | 137.4° |
| C9 | C10 | N2 | N4 | 43.6° | 146.0° |
| C9 | C10 | N2 | C11 | 122.8° | 119.0° |
| C9 | C10 | N2 | H11 | 119.5° | 120.5° |
| C9 | C10 | C11 | H11 | 117.7° | 119.9° |
| C9 | C10 | N2 | C14 | 151.6° | 34.0° |
| C9 | C10 | C11 | C6 | 57.2° | 68.1° |
| C9 | C10 | C11 | N1 | 178.6° | 172.3° |
| C10 | C9 | H21 | H22 | 118.7° | 119.7° |
| C9 | C10 | C11 | H23 | 60.4° | 51.7° |
| C7 | C6 | C11 | C10 | 40.6° | 49.8° |
| C7 | C6 | C11 | O1 | 121.2° | 120.2° |
| C7 | C6 | C11 | H7 | 118.6° | 120.0° |
| C7 | C6 | O1 | H7 | 117.0° | 119.6° |
| C7 | C6 | C11 | N1 | 164.9° | 169.5° |
| C7 | C6 | O1 | C3 | 130.5° | 89.3° |
| C7 | C6 | C11 | H23 | 76.8° | 70.0° |
| N4 | N2 | C10 | C14 | 164.8° | 179.9° |
| N4 | N2 | C10 | C11 | 79.2° | 94.9° |
| N2 | N4 | N3 | C15 | 4.9° | 0.0° |
| N4 | N2 | C14 | C15 | 0.5° | 0.0° |
| N4 | N2 | C10 | H11 | 163.1° | 25.5° |
| N4 | N2 | C14 | H24 | 179.6° | 179.9° |
| N3 | N4 | N2 | C10 | 170.7° | 180.0° |
| N3 | N4 | N2 | C14 | 2.8° | 0.0° |
| N4 | N3 | C15 | C14 | 5.2° | 0.0° |
| N4 | N3 | C15 | C16 | 178.7° | 180.0° |
| N2 | C10 | C11 | H11 | 118.5° | 120.4° |
| C10 | N2 | C14 | C15 | 165.7° | 179.9° |
| N2 | C10 | C11 | C6 | 179.0° | 172.2° |
| N2 | C10 | C11 | N1 | 54.8° | 52.5° |
| N2 | C10 | C9 | H21 | 54.3° | 49.3° |
| N2 | C10 | C9 | H22 | 64.9° | 70.3° |
| N2 | C10 | C11 | H23 | 63.4° | 68.1° |
| C10 | N2 | C14 | H24 | 14.3° | 0.0° |
| C11 | C10 | N2 | C14 | 85.6° | 85.0° |
| C10 | C11 | C6 | N1 | 124.3° | 119.7° |
| C10 | C11 | C6 | H23 | 117.4° | 119.8° |
| C10 | C11 | C6 | O1 | 161.8° | 170.0° |
| C10 | C11 | N1 | H23 | 117.3° | 120.5° |
| C10 | C11 | N1 | C12 | 108.6° | 156.0° |
| C10 | C11 | N1 | H1 | 71.4° | 23.7° |
| C10 | C11 | C6 | H7 | 78.0° | 70.3° |
| C11 | C10 | C9 | H21 | 68.8° | 70.5° |
| C11 | C10 | C9 | H22 | 172.0° | 170.0° |
| N2 | C14 | C15 | N3 | 3.5° | 0.0° |
| N2 | C14 | C15 | H24 | 180.0° | 179.9° |
| N2 | C14 | C15 | C16 | 176.3° | 180.0° |
| C14 | N2 | C10 | H11 | 32.1° | 154.6° |
| N3 | C15 | C14 | C16 | 172.8° | 180.0° |
| N3 | C15 | C16 | O3 | 151.2° | 180.0° |
| N3 | C15 | C14 | H24 | 176.5° | 179.9° |
| N3 | C15 | C16 | H25 | 89.2° | 60.0° |
| N3 | C15 | C16 | H26 | 31.5° | 60.0° |
| C14 | C15 | C16 | O3 | 20.8° | 0.0° |
| C14 | C15 | C16 | H25 | 98.8° | 119.9° |
| C14 | C15 | C16 | H26 | 140.5° | 120.0° |
| C11 | C6 | O1 | H7 | 119.5° | 119.7° |
| C6 | C11 | N1 | H23 | 117.7° | 120.5° |
| C11 | C6 | O1 | C3 | 106.0° | 150.0° |
| C6 | C11 | N1 | C12 | 126.4° | 85.0° |
| C6 | C11 | N1 | H1 | 53.6° | 95.3° |
| C11 | C6 | C7 | H9 | 157.6° | 162.9° |
| C6 | C11 | C10 | H11 | 60.5° | 51.8° |
| O1 | C6 | C11 | N1 | 73.8° | 70.3° |
| C6 | O1 | C3 | C2 | 70.8° | 90.0° |
| C6 | O1 | C3 | C4 | 159.8° | 150.0° |
| O1 | C6 | C7 | H9 | 33.6° | 42.7° |
| C6 | O1 | C3 | H20 | 47.5° | 30.0° |
| O1 | C6 | C11 | H23 | 44.5° | 50.2° |
| C15 | C16 | O3 | H25 | 119.7° | 120.0° |
| C15 | C16 | O3 | H26 | 119.7° | 120.0° |
| C16 | C15 | C14 | H24 | 3.7° | 0.1° |
| C15 | C16 | H25 | H26 | 121.0° | 120.1° |
| C15 | C16 | O3 | H27 | 180.0° | 180.0° |
| C11 | N1 | C12 | H1 | 180.0° | 179.7° |
| C11 | N1 | C12 | O2 | 5.2° | 0.2° |
| C11 | N1 | C12 | C13 | 173.8° | 179.7° |
| N1 | C11 | C6 | H7 | 46.3° | 49.4° |
| N1 | C11 | C10 | H11 | 63.7° | 67.9° |
| O3 | C16 | H25 | H26 | 121.0° | 120.0° |
| O1 | C3 | C2 | C1 | 58.1° | 65.0° |
| O1 | C3 | C2 | C4 | 122.4° | 120.0° |
| O1 | C3 | C2 | H20 | 118.8° | 120.0° |
| O1 | C3 | C4 | H20 | 113.0° | 120.0° |
| O1 | C3 | C4 | C5 | 75.3° | 65.0° |
| O1 | C3 | C4 | H2 | 164.2° | 175.0° |
| O1 | C3 | C4 | H3 | 45.2° | 55.0° |
| C3 | O1 | C6 | H7 | 13.4° | 30.3° |
| O1 | C3 | C2 | H18 | 62.9° | 55.0° |
| O1 | C3 | C2 | H19 | 179.1° | 175.0° |
| C1 | C2 | C3 | H18 | 121.0° | 120.0° |
| C1 | C2 | C3 | H19 | 121.0° | 120.0° |
| C1 | C2 | C3 | C4 | 64.3° | 175.0° |
| C2 | C1 | H15 | H16 | 120.0° | 119.9° |
| C2 | C1 | H15 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C1 | C2 | H18 | H19 | 117.0° | 120.0° |
| C1 | C2 | C3 | H20 | 177.0° | 55.0° |
| N1 | C12 | O2 | C13 | 178.9° | 180.0° |
| N1 | C12 | C13 | H12 | 178.9° | 90.0° |
| N1 | C12 | C13 | H13 | 61.0° | 150.0° |
| N1 | C12 | C13 | H14 | 59.0° | 30.0° |
| C12 | N1 | C11 | H23 | 8.7° | 35.5° |
| C2 | C3 | C4 | H20 | 118.7° | 120.0° |
| C2 | C3 | C4 | C5 | 156.4° | 175.0° |
| C2 | C3 | C4 | H2 | 35.8° | 55.0° |
| C2 | C3 | C4 | H3 | 83.1° | 65.0° |
| C3 | C2 | C1 | H15 | 180.0° | 60.0° |
| C3 | C2 | C1 | H16 | 60.0° | 180.0° |
| C3 | C2 | C1 | H17 | 60.0° | 60.0° |
| C3 | C2 | H18 | H19 | 116.9° | 120.0° |
| C3 | C4 | C5 | H2 | 120.5° | 120.0° |
| C3 | C4 | C5 | H3 | 120.5° | 120.0° |
| C3 | C4 | H2 | H3 | 118.3° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 60.0° | 60.1° |
| C3 | C4 | C5 | H6 | 60.0° | 60.1° |
| C4 | C3 | C2 | H18 | 174.7° | 65.0° |
| C4 | C3 | C2 | H19 | 56.7° | 55.0° |
| O2 | C12 | N1 | H1 | 174.8° | 180.0° |
| O2 | C12 | C13 | H12 | 0.0° | 90.1° |
| O2 | C12 | C13 | H13 | 120.0° | 30.0° |
| O2 | C12 | C13 | H14 | 120.0° | 150.0° |
| C13 | C12 | N1 | H1 | 6.2° | 0.0° |
| C12 | C13 | H12 | H13 | 120.0° | 120.0° |
| C12 | C13 | H12 | H14 | 120.0° | 119.9° |
| C12 | C13 | H13 | H14 | 120.0° | 119.9° |
| C5 | C4 | H2 | H3 | 118.3° | 120.0° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H5 | H6 | 120.0° | 120.1° |
| C5 | C4 | C3 | H20 | 37.7° | 55.0° |
| H1 | N1 | C11 | H23 | 171.3° | 144.2° |
| H2 | C4 | C5 | H4 | 59.4° | 60.0° |
| H2 | C4 | C5 | H5 | 179.5° | 59.9° |
| H2 | C4 | C5 | H6 | 60.5° | 179.9° |
| H2 | C4 | C3 | H20 | 82.9° | 65.0° |
| H3 | C4 | C5 | H4 | 59.5° | 60.0° |
| H3 | C4 | C5 | H5 | 60.5° | 180.0° |
| H3 | C4 | C5 | H6 | 179.5° | 59.9° |
| H3 | C4 | C3 | H20 | 158.2° | 175.0° |
| H4 | C5 | H5 | H6 | 120.0° | 120.0° |
| H7 | C6 | C7 | H9 | 84.0° | 77.0° |
| H7 | C6 | C11 | H23 | 164.6° | 170.0° |
| H11 | C10 | C9 | H21 | 174.0° | 169.7° |
| H11 | C10 | C9 | H22 | 54.8° | 50.2° |
| H11 | C10 | C11 | H23 | 178.1° | 171.5° |
| H12 | C13 | H13 | H14 | 120.0° | 120.0° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
| H15 | C1 | C2 | H18 | 59.0° | NaN° |
| H15 | C1 | C2 | H19 | 59.1° | 60.0° |
| H16 | C1 | C2 | H18 | 61.0° | 60.0° |
| H16 | C1 | C2 | H19 | 179.0° | 60.0° |
| H17 | C1 | C2 | H18 | 179.0° | 60.0° |
| H17 | C1 | C2 | H19 | 61.0° | NaN° |
| H18 | C2 | C3 | H20 | 56.0° | 175.0° |
| H19 | C2 | C3 | H20 | 62.1° | 65.0° |
| H25 | C16 | O3 | H27 | 60.3° | 60.0° |
| H26 | C16 | O3 | H27 | 60.4° | 60.0° |
