X6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C12 | doub | 1.21Å | 1.26Å | |
| N3 | C11 | sing | 1.47Å | 1.45Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | O6 | sing | 1.34Å | 1.26Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | S1 | sing | 1.81Å | 1.81Å | |
| S1 | C9 | sing | 1.81Å | 1.81Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N2 | sing | 1.46Å | 1.45Å | |
| N2 | C7 | doub | 1.29Å | 1.45Å | |
| O7 | C13 | sing | 1.36Å | 1.40Å | |
| C7 | C6 | sing | 1.48Å | 1.53Å | |
| C13 | C6 | doub | 1.40Å | 1.50Å | Aromatic |
| C13 | C2 | sing | 1.39Å | 1.32Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C6 | C4 | sing | 1.40Å | 1.28Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.48Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | doub | 1.38Å | 1.52Å | Aromatic |
| C5 | O1 | sing | 1.43Å | 1.40Å | |
| N1 | C3 | sing | 1.32Å | 1.28Å | Aromatic |
| O1 | P1 | sing | 1.61Å | 1.65Å | |
| O4 | P1 | doub | 1.48Å | 1.51Å | |
| P1 | O3 | sing | 1.61Å | 1.51Å | |
| P1 | O2 | sing | 1.61Å | 1.51Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 1.01Å | 1.00Å | |
| N3 | H15 | sing | 1.01Å | 1.00Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å | |
| O6 | H24 | sing | 0.97Å | 0.95Å | |
| O7 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C12 | C11 | 120.1° | 120.0° |
| O5 | C12 | O6 | 120.2° | 120.0° |
| N3 | C11 | C12 | 109.9° | 109.4° |
| N3 | C11 | C10 | 109.7° | 109.5° |
| N3 | C11 | H14 | 110.1° | 109.4° |
| C11 | N3 | H17 | 109.5° | 111.0° |
| C11 | N3 | H15 | 109.5° | 111.0° |
| C11 | C12 | O6 | 119.7° | 120.0° |
| C12 | C11 | C10 | 108.9° | 109.5° |
| C12 | C11 | H14 | 109.1° | 109.5° |
| C12 | O6 | H24 | 109.5° | 117.0° |
| C11 | C10 | S1 | 109.3° | 109.5° |
| C11 | C10 | H12 | 109.5° | 109.5° |
| C11 | C10 | H13 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.1° | 109.5° |
| C10 | S1 | C9 | 109.2° | 103.0° |
| S1 | C10 | H12 | 109.5° | 109.5° |
| S1 | C10 | H13 | 109.5° | 109.5° |
| S1 | C9 | C8 | 109.2° | 109.5° |
| S1 | C9 | H11 | 109.6° | 109.5° |
| S1 | C9 | H10 | 109.5° | 109.5° |
| C9 | C8 | N2 | 109.3° | 109.5° |
| C9 | C8 | H9 | 109.5° | 109.4° |
| C9 | C8 | H8 | 109.5° | 109.4° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | N2 | C7 | 108.7° | 120.0° |
| N2 | C8 | H9 | 109.5° | 109.5° |
| N2 | C8 | H8 | 109.5° | 109.5° |
| N2 | C7 | C6 | 112.6° | 120.0° |
| N2 | C7 | H7 | 123.7° | 120.0° |
| O7 | C13 | C6 | 120.9° | 120.6° |
| O7 | C13 | C2 | 119.2° | 120.6° |
| C13 | O7 | H18 | 109.5° | 114.0° |
| C7 | C6 | C13 | 121.5° | 121.0° |
| C7 | C6 | C4 | 118.8° | 120.9° |
| C6 | C7 | H7 | 123.7° | 120.0° |
| C6 | C13 | C2 | 119.9° | 118.8° |
| C13 | C6 | C4 | 119.7° | 118.1° |
| C13 | C2 | C1 | 120.2° | 119.6° |
| C13 | C2 | N1 | 120.2° | 120.8° |
| C1 | C2 | N1 | 119.6° | 119.6° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.4° |
| C6 | C4 | C5 | 120.5° | 120.5° |
| C6 | C4 | C3 | 120.0° | 119.1° |
| C2 | N1 | C3 | 119.9° | 122.2° |
| C5 | C4 | C3 | 119.5° | 120.4° |
| C4 | C5 | O1 | 109.8° | 109.5° |
| C4 | C5 | H5 | 109.4° | 109.4° |
| C4 | C5 | H6 | 109.4° | 109.4° |
| C4 | C3 | N1 | 120.3° | 121.0° |
| C4 | C3 | H4 | 119.9° | 119.5° |
| C5 | O1 | P1 | 118.9° | 123.0° |
| O1 | C5 | H5 | 109.4° | 109.5° |
| O1 | C5 | H6 | 109.4° | 109.5° |
| N1 | C3 | H4 | 119.8° | 119.5° |
| O1 | P1 | O4 | 109.3° | 109.4° |
| O1 | P1 | O3 | 110.0° | 109.5° |
| O1 | P1 | O2 | 109.4° | 109.5° |
| O4 | P1 | O3 | 109.3° | 109.4° |
| O4 | P1 | O2 | 109.6° | 109.5° |
| O3 | P1 | O2 | 109.1° | 109.5° |
| P1 | O3 | H23 | 109.5° | 113.9° |
| P1 | O2 | H22 | 109.5° | 114.0° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H9 | C8 | H8 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.5° | 109.4° |
| H17 | N3 | H15 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C12 | C11 | N3 | 37.3° | 20.0° |
| O5 | C12 | C11 | O6 | 179.9° | 180.0° |
| O5 | C12 | C11 | C10 | 157.5° | 100.0° |
| O5 | C12 | C11 | H14 | 83.5° | 139.9° |
| O5 | C12 | O6 | H24 | 0.0° | 0.0° |
| N3 | C11 | C12 | C10 | 120.2° | 120.0° |
| N3 | C11 | C12 | H14 | 120.8° | 119.9° |
| N3 | C11 | C12 | O6 | 142.8° | 160.0° |
| N3 | C11 | C10 | H14 | 120.7° | 120.0° |
| N3 | C11 | C10 | S1 | 155.5° | 60.0° |
| N3 | C11 | C10 | H12 | 35.5° | 60.0° |
| N3 | C11 | C10 | H13 | 84.5° | 180.0° |
| C11 | N3 | H17 | H15 | 120.0° | 123.9° |
| C12 | C11 | C10 | H14 | 119.0° | 120.0° |
| C12 | C11 | C10 | S1 | 84.2° | 180.0° |
| C12 | C11 | C10 | H12 | 155.8° | 60.0° |
| C12 | C11 | C10 | H13 | 35.8° | 60.0° |
| C12 | C11 | N3 | H17 | 180.0° | 60.1° |
| C12 | C11 | N3 | H15 | 60.0° | 176.0° |
| C11 | C12 | O6 | H24 | 179.9° | 180.0° |
| O6 | C12 | C11 | C10 | 22.6° | 80.0° |
| O6 | C12 | C11 | H14 | 96.4° | 40.1° |
| C11 | C10 | S1 | H12 | 120.0° | 120.0° |
| C11 | C10 | S1 | H13 | 120.0° | 120.0° |
| C11 | C10 | S1 | C9 | 130.0° | 180.0° |
| C11 | C10 | H12 | H13 | 120.0° | 120.0° |
| C10 | C11 | N3 | H17 | 60.3° | 60.0° |
| C10 | C11 | N3 | H15 | 179.7° | 64.0° |
| C10 | S1 | C9 | C8 | 149.5° | 180.0° |
| S1 | C10 | H12 | H13 | 120.1° | 120.0° |
| S1 | C10 | C11 | H14 | 34.8° | 60.0° |
| C10 | S1 | C9 | H11 | 90.6° | 59.9° |
| C10 | S1 | C9 | H10 | 29.5° | 60.0° |
| S1 | C9 | C8 | H11 | 120.0° | 120.1° |
| S1 | C9 | C8 | H10 | 120.0° | 120.0° |
| S1 | C9 | C8 | N2 | 147.7° | 180.0° |
| C9 | S1 | C10 | H12 | 10.0° | 60.0° |
| C9 | S1 | C10 | H13 | 110.1° | 60.0° |
| S1 | C9 | C8 | H9 | 92.3° | 60.0° |
| S1 | C9 | C8 | H8 | 27.7° | 60.0° |
| S1 | C9 | H11 | H10 | 120.1° | 120.0° |
| C9 | C8 | N2 | H9 | 120.0° | 120.0° |
| C9 | C8 | N2 | H8 | 120.0° | 120.0° |
| C9 | C8 | N2 | C7 | 179.6° | 115.0° |
| C9 | C8 | H9 | H8 | 120.0° | 119.9° |
| C8 | C9 | H11 | H10 | 120.1° | 120.0° |
| C8 | N2 | C7 | C6 | 176.6° | 180.0° |
| C8 | N2 | C7 | H7 | 3.4° | 0.0° |
| N2 | C8 | H9 | H8 | 120.1° | 120.1° |
| N2 | C8 | C9 | H11 | 27.7° | 59.9° |
| N2 | C8 | C9 | H10 | 92.4° | 60.0° |
| N2 | C7 | C6 | H7 | 180.0° | 180.0° |
| N2 | C7 | C6 | C13 | 20.3° | 0.0° |
| N2 | C7 | C6 | C4 | 160.2° | 180.0° |
| C7 | N2 | C8 | H9 | 59.6° | 5.0° |
| C7 | N2 | C8 | H8 | 60.4° | 125.0° |
| O7 | C13 | C6 | C7 | 0.3° | 0.3° |
| O7 | C13 | C6 | C2 | 179.8° | 179.7° |
| O7 | C13 | C2 | C1 | 0.1° | 0.3° |
| O7 | C13 | C6 | C4 | 179.8° | 179.7° |
| O7 | C13 | C2 | N1 | 180.0° | 179.7° |
| C7 | C6 | C13 | C4 | 179.5° | 180.0° |
| C7 | C6 | C13 | C2 | 179.8° | 180.0° |
| C7 | C6 | C4 | C5 | 0.4° | 0.0° |
| C7 | C6 | C4 | C3 | 179.8° | 180.0° |
| C6 | C13 | C2 | C1 | 179.9° | 180.0° |
| C6 | C13 | C2 | N1 | 0.2° | 0.1° |
| C13 | C6 | C4 | C5 | 179.9° | 180.0° |
| C13 | C6 | C4 | C3 | 0.3° | 0.0° |
| C13 | C6 | C7 | H7 | 159.7° | 180.0° |
| C6 | C13 | O7 | H18 | 180.0° | 89.9° |
| C13 | C2 | C1 | N1 | 179.9° | 180.0° |
| C2 | C13 | C6 | C4 | 0.4° | 0.0° |
| C13 | C2 | N1 | C3 | 0.1° | 0.1° |
| C13 | C2 | C1 | H3 | 179.9° | 90.0° |
| C13 | C2 | C1 | H2 | 59.9° | 149.9° |
| C13 | C2 | C1 | H1 | 60.1° | 30.0° |
| C2 | C13 | O7 | H18 | 0.2° | 89.7° |
| C1 | C2 | N1 | C3 | 180.0° | 180.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C6 | C4 | C5 | C3 | 179.7° | 180.0° |
| C6 | C4 | C5 | O1 | 66.6° | 180.0° |
| C6 | C4 | C3 | N1 | 0.2° | 0.0° |
| C6 | C4 | C3 | H4 | 179.8° | 180.0° |
| C6 | C4 | C5 | H5 | 53.5° | 60.0° |
| C6 | C4 | C5 | H6 | 173.3° | 60.0° |
| C4 | C6 | C7 | H7 | 19.8° | 0.0° |
| C2 | N1 | C3 | C4 | 0.1° | 0.0° |
| N1 | C2 | C1 | H3 | 0.0° | 90.0° |
| N1 | C2 | C1 | H2 | 120.0° | 30.0° |
| N1 | C2 | C1 | H1 | 120.0° | 149.9° |
| C2 | N1 | C3 | H4 | 179.9° | 180.0° |
| C4 | C5 | O1 | H5 | 120.0° | 120.0° |
| C4 | C5 | O1 | H6 | 120.0° | 120.0° |
| C5 | C4 | C3 | N1 | 180.0° | 180.0° |
| C4 | C5 | O1 | P1 | 139.2° | 180.0° |
| C5 | C4 | C3 | H4 | 0.0° | 0.0° |
| C4 | C5 | H5 | H6 | 119.8° | 119.9° |
| C3 | C4 | C5 | O1 | 113.1° | 0.0° |
| C4 | C3 | N1 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 126.8° | 120.0° |
| C3 | C4 | C5 | H6 | 6.9° | 120.0° |
| C5 | O1 | P1 | O4 | 140.6° | 55.0° |
| C5 | O1 | P1 | O3 | 20.5° | 175.0° |
| C5 | O1 | P1 | O2 | 99.3° | 65.0° |
| O1 | C5 | H5 | H6 | 119.9° | 120.1° |
| O1 | P1 | O4 | O3 | 120.4° | 120.0° |
| O1 | P1 | O4 | O2 | 120.0° | 120.0° |
| O1 | P1 | O3 | O2 | 120.1° | 120.1° |
| P1 | O1 | C5 | H5 | 100.7° | 60.0° |
| P1 | O1 | C5 | H6 | 19.2° | 60.0° |
| O1 | P1 | O2 | H22 | 119.9° | 60.1° |
| O1 | P1 | O3 | H23 | 120.0° | 180.0° |
| O4 | P1 | O3 | O2 | 119.9° | 120.0° |
| O4 | P1 | O2 | H22 | 0.0° | 180.0° |
| O4 | P1 | O3 | H23 | 0.0° | 60.1° |
| O3 | P1 | O2 | H22 | 119.7° | 60.0° |
| O2 | P1 | O3 | H23 | 119.9° | 59.9° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H12 | C10 | C11 | H14 | 85.2° | 180.0° |
| H13 | C10 | C11 | H14 | 154.8° | 60.0° |
| H14 | C11 | N3 | H17 | 59.8° | 180.0° |
| H14 | C11 | N3 | H15 | 60.2° | 56.0° |
| H9 | C8 | C9 | H11 | 147.7° | 60.1° |
| H9 | C8 | C9 | H10 | 27.6° | 180.0° |
| H8 | C8 | C9 | H11 | 92.3° | 179.9° |
| H8 | C8 | C9 | H10 | 147.6° | 60.0° |
