I0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N05 | sing | 1.47Å | 1.47Å | |
| C14 | N05 | sing | 1.47Å | 1.48Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| N05 | C06 | sing | 1.47Å | 1.46Å | |
| C06 | C09 | sing | 1.53Å | 1.52Å | |
| C13 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | N24 | sing | 1.40Å | 1.42Å | |
| C27 | N29 | doub | 1.30Å | 1.29Å | |
| C27 | C26 | sing | 1.41Å | 1.43Å | |
| N29 | N30 | sing | 1.40Å | 1.36Å | |
| N24 | C26 | sing | 1.39Å | 1.36Å | |
| C26 | C37 | doub | 1.38Å | 1.39Å | |
| N30 | C31 | sing | 1.46Å | 1.46Å | |
| N30 | C35 | sing | 1.35Å | 1.37Å | |
| C37 | C35 | sing | 1.40Å | 1.45Å | |
| C37 | CL3 | sing | 1.74Å | 1.73Å | |
| C35 | O36 | doub | 1.22Å | 1.23Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| N24 | H14 | sing | 0.97Å | 1.00Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N05 | C14 | 109.8° | 111.0° |
| C01 | N05 | C06 | 110.7° | 111.0° |
| N05 | C01 | H3 | 109.5° | 109.5° |
| N05 | C01 | H4 | 109.4° | 109.5° |
| N05 | C01 | H5 | 109.5° | 109.4° |
| N05 | C14 | C13 | 112.1° | 110.5° |
| C14 | N05 | C06 | 109.3° | 110.2° |
| N05 | C14 | H11 | 108.8° | 109.3° |
| N05 | C14 | H12 | 108.8° | 109.3° |
| C14 | C13 | C17 | 119.6° | 118.4° |
| C14 | C13 | C12 | 120.8° | 121.8° |
| C13 | C14 | H11 | 108.8° | 109.2° |
| C13 | C14 | H12 | 108.8° | 109.3° |
| N05 | C06 | C09 | 110.5° | 108.5° |
| N05 | C06 | H7 | 109.2° | 109.6° |
| N05 | C06 | H8 | 109.2° | 109.7° |
| C06 | C09 | C12 | 112.3° | 110.0° |
| C09 | C06 | H7 | 109.2° | 109.6° |
| C09 | C06 | H8 | 109.2° | 109.6° |
| C06 | C09 | H9 | 108.8° | 109.4° |
| C06 | C09 | H10 | 108.8° | 109.4° |
| C17 | C13 | C12 | 119.7° | 119.7° |
| C13 | C17 | C19 | 120.8° | 120.6° |
| C13 | C17 | H1 | 119.6° | 119.7° |
| C13 | C12 | C09 | 120.5° | 121.7° |
| C13 | C12 | C23 | 118.9° | 119.9° |
| C17 | C19 | C21 | 120.4° | 120.0° |
| C19 | C17 | H1 | 119.6° | 119.8° |
| C17 | C19 | H13 | 119.8° | 120.0° |
| C09 | C12 | C23 | 120.6° | 118.5° |
| C12 | C09 | H9 | 108.8° | 109.3° |
| C12 | C09 | H10 | 108.8° | 109.4° |
| C12 | C23 | C21 | 120.8° | 120.1° |
| C12 | C23 | N24 | 118.6° | 119.9° |
| C19 | C21 | C23 | 119.4° | 119.8° |
| C19 | C21 | H2 | 120.3° | 120.2° |
| C21 | C19 | H13 | 119.8° | 120.0° |
| C21 | C23 | N24 | 120.6° | 119.9° |
| C23 | C21 | H2 | 120.3° | 120.1° |
| C23 | N24 | C26 | 130.3° | 120.0° |
| C23 | N24 | H14 | 114.9° | 120.0° |
| N29 | C27 | C26 | 124.8° | 120.4° |
| C27 | N29 | N30 | 118.3° | 121.1° |
| N29 | C27 | H15 | 117.6° | 119.8° |
| C27 | C26 | N24 | 121.4° | 120.3° |
| C27 | C26 | C37 | 114.6° | 119.4° |
| C26 | C27 | H15 | 117.6° | 119.8° |
| N29 | N30 | C31 | 114.8° | 119.7° |
| N29 | N30 | C35 | 125.8° | 120.5° |
| N24 | C26 | C37 | 124.0° | 120.3° |
| C26 | N24 | H14 | 114.9° | 120.0° |
| C26 | C37 | C35 | 123.0° | 119.0° |
| C26 | C37 | CL3 | 120.1° | 120.5° |
| C31 | N30 | C35 | 119.4° | 119.7° |
| N30 | C31 | H16 | 109.5° | 109.5° |
| N30 | C31 | H17 | 109.5° | 109.5° |
| N30 | C31 | H18 | 109.5° | 109.5° |
| N30 | C35 | C37 | 113.4° | 119.6° |
| N30 | C35 | O36 | 121.1° | 120.2° |
| C35 | C37 | CL3 | 116.9° | 120.5° |
| C37 | C35 | O36 | 125.5° | 120.2° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H7 | C06 | H8 | 109.5° | 109.8° |
| H9 | C09 | H10 | 109.5° | 109.3° |
| H11 | C14 | H12 | 109.5° | 109.3° |
| H16 | C31 | H17 | 109.4° | 109.5° |
| H16 | C31 | H18 | 109.5° | 109.4° |
| H17 | C31 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N05 | C14 | C06 | 121.6° | 123.4° |
| C01 | N05 | C14 | C13 | 175.2° | 176.0° |
| C01 | N05 | C06 | C09 | 170.7° | 165.3° |
| N05 | C01 | H3 | H4 | 120.0° | 120.0° |
| N05 | C01 | H3 | H5 | 120.0° | 120.0° |
| N05 | C01 | H4 | H5 | 120.0° | 119.9° |
| C01 | N05 | C06 | H7 | 50.5° | 45.6° |
| C01 | N05 | C06 | H8 | 69.2° | 74.9° |
| C01 | N05 | C14 | H11 | 54.8° | 63.9° |
| C01 | N05 | C14 | H12 | 64.4° | 55.7° |
| N05 | C14 | C13 | H11 | 120.4° | 120.2° |
| N05 | C14 | C13 | H12 | 120.4° | 120.3° |
| C14 | N05 | C06 | C09 | 68.3° | 71.2° |
| N05 | C14 | C13 | C17 | 159.7° | 162.7° |
| N05 | C14 | C13 | C12 | 19.9° | 17.7° |
| C14 | N05 | C01 | H3 | 180.0° | 177.0° |
| C14 | N05 | C01 | H4 | 60.0° | 57.0° |
| C14 | N05 | C01 | H5 | 60.0° | 63.0° |
| C14 | N05 | C06 | H7 | 171.5° | 169.1° |
| C14 | N05 | C06 | H8 | 51.8° | 48.5° |
| N05 | C14 | H11 | H12 | 118.8° | 119.6° |
| C13 | C14 | N05 | C06 | 53.6° | 52.6° |
| C14 | C13 | C17 | C12 | 179.6° | 179.7° |
| C14 | C13 | C17 | C19 | 179.5° | 179.5° |
| C14 | C13 | C12 | C09 | 0.3° | 0.6° |
| C14 | C13 | C12 | C23 | 179.4° | 179.4° |
| C14 | C13 | C17 | H1 | 0.5° | 0.5° |
| C13 | C14 | H11 | H12 | 118.8° | 119.5° |
| N05 | C06 | C09 | H7 | 120.1° | 119.7° |
| N05 | C06 | C09 | H8 | 120.1° | 119.8° |
| N05 | C06 | C09 | C12 | 46.4° | 50.4° |
| C06 | N05 | C01 | H3 | 59.2° | 60.0° |
| C06 | N05 | C01 | H4 | 179.2° | 179.9° |
| C06 | N05 | C01 | H5 | 60.8° | 60.0° |
| N05 | C06 | H7 | H8 | 119.6° | 120.5° |
| N05 | C06 | C09 | H9 | 74.0° | 69.7° |
| N05 | C06 | C09 | H10 | 166.8° | 170.6° |
| C06 | N05 | C14 | H11 | 66.8° | 172.7° |
| C06 | N05 | C14 | H12 | 174.0° | 67.7° |
| C06 | C09 | C12 | C13 | 12.6° | 17.0° |
| C06 | C09 | C12 | H9 | 120.4° | 120.1° |
| C06 | C09 | C12 | H10 | 120.4° | 120.2° |
| C06 | C09 | C12 | C23 | 167.7° | 163.0° |
| C09 | C06 | H7 | H8 | 119.5° | 120.5° |
| C06 | C09 | H9 | H10 | 118.7° | 119.8° |
| C13 | C17 | C19 | H1 | 180.0° | 180.0° |
| C17 | C13 | C12 | C09 | 179.9° | 179.7° |
| C17 | C13 | C12 | C23 | 0.2° | 0.2° |
| C13 | C17 | C19 | C21 | 0.1° | 0.0° |
| C17 | C13 | C14 | H11 | 79.9° | 42.4° |
| C17 | C13 | C14 | H12 | 39.3° | 77.0° |
| C13 | C17 | C19 | H13 | 179.9° | 180.0° |
| C12 | C13 | C17 | C19 | 0.1° | 0.2° |
| C13 | C12 | C09 | C23 | 179.7° | 180.0° |
| C13 | C12 | C23 | C21 | 0.3° | 0.2° |
| C13 | C12 | C23 | N24 | 179.5° | 179.9° |
| C12 | C13 | C17 | H1 | 179.9° | 179.8° |
| C13 | C12 | C09 | H9 | 107.8° | 103.1° |
| C13 | C12 | C09 | H10 | 133.0° | 137.2° |
| C12 | C13 | C14 | H11 | 100.5° | 137.9° |
| C12 | C13 | C14 | H12 | 140.3° | 102.6° |
| C17 | C19 | C21 | H13 | 180.0° | 180.0° |
| C17 | C19 | C21 | C23 | 0.2° | 0.1° |
| C17 | C19 | C21 | H2 | 179.8° | 179.9° |
| C09 | C12 | C23 | C21 | 180.0° | 179.8° |
| C09 | C12 | C23 | N24 | 0.2° | 0.2° |
| C12 | C09 | C06 | H7 | 166.5° | 170.1° |
| C12 | C09 | C06 | H8 | 73.7° | 69.3° |
| C12 | C09 | H9 | H10 | 118.7° | 119.7° |
| C12 | C23 | C21 | C19 | 0.3° | 0.0° |
| C12 | C23 | C21 | N24 | 179.8° | 180.0° |
| C12 | C23 | N24 | C26 | 92.7° | 173.4° |
| C12 | C23 | C21 | H2 | 179.7° | 180.0° |
| C23 | C12 | C09 | H9 | 71.9° | 76.9° |
| C23 | C12 | C09 | H10 | 47.3° | 42.8° |
| C12 | C23 | N24 | H14 | 87.3° | 6.5° |
| C19 | C21 | C23 | H2 | 180.0° | 180.0° |
| C19 | C21 | C23 | N24 | 179.5° | 180.0° |
| C21 | C19 | C17 | H1 | 179.9° | 180.0° |
| C21 | C23 | N24 | C26 | 87.5° | 6.6° |
| C23 | C21 | C19 | H13 | 179.8° | 179.9° |
| C21 | C23 | N24 | H14 | 92.5° | 173.5° |
| C23 | N24 | C26 | C27 | 2.3° | 60.1° |
| C23 | N24 | C26 | H14 | 180.0° | 180.0° |
| C23 | N24 | C26 | C37 | 178.4° | 119.7° |
| N24 | C23 | C21 | H2 | 0.5° | 0.1° |
| N29 | C27 | C26 | H15 | 180.0° | 180.0° |
| N29 | C27 | C26 | N24 | 179.3° | 179.8° |
| N29 | C27 | C26 | C37 | 0.1° | 0.1° |
| C27 | N29 | N30 | C31 | 179.3° | 179.9° |
| C27 | N29 | N30 | C35 | 0.2° | 0.0° |
| C26 | C27 | N29 | N30 | 0.5° | 0.1° |
| C27 | C26 | N24 | C37 | 179.3° | 179.7° |
| C27 | C26 | C37 | C35 | 0.6° | 0.0° |
| C27 | C26 | C37 | CL3 | 179.6° | 179.7° |
| C27 | C26 | N24 | H14 | 177.8° | 119.9° |
| N29 | N30 | C31 | C35 | 179.5° | 179.9° |
| N29 | N30 | C35 | C37 | 0.5° | 0.0° |
| N29 | N30 | C35 | O36 | 179.4° | 180.0° |
| N30 | N29 | C27 | H15 | 179.5° | 180.0° |
| N29 | N30 | C31 | H16 | 0.0° | 0.1° |
| N29 | N30 | C31 | H17 | 120.0° | 120.0° |
| N29 | N30 | C31 | H18 | 120.0° | 120.0° |
| N24 | C26 | C37 | C35 | 180.0° | 179.7° |
| N24 | C26 | C37 | CL3 | 1.0° | 0.0° |
| N24 | C26 | C27 | H15 | 0.7° | 0.3° |
| C26 | C37 | C35 | N30 | 0.9° | 0.0° |
| C26 | C37 | C35 | CL3 | 179.0° | 179.7° |
| C26 | C37 | C35 | O36 | 179.0° | 180.0° |
| C37 | C26 | N24 | H14 | 1.6° | 60.4° |
| C37 | C26 | C27 | H15 | 179.9° | 180.0° |
| C31 | N30 | C35 | C37 | 179.9° | 180.0° |
| C31 | N30 | C35 | O36 | 0.0° | 0.1° |
| N30 | C31 | H16 | H17 | 120.0° | 120.1° |
| N30 | C31 | H16 | H18 | 120.0° | 120.0° |
| N30 | C31 | H17 | H18 | 120.0° | 120.0° |
| N30 | C35 | C37 | O36 | 179.9° | 180.0° |
| N30 | C35 | C37 | CL3 | 179.9° | 179.8° |
| C35 | N30 | C31 | H16 | 179.5° | 180.0° |
| C35 | N30 | C31 | H17 | 59.5° | 60.0° |
| C35 | N30 | C31 | H18 | 60.5° | 60.1° |
| CL3 | C37 | C35 | O36 | 0.0° | 0.3° |
| H1 | C17 | C19 | H13 | 0.1° | 0.1° |
| H2 | C21 | C19 | H13 | 0.2° | 0.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H7 | C06 | C09 | H9 | 46.1° | 50.0° |
| H7 | C06 | C09 | H10 | 73.1° | 69.7° |
| H8 | C06 | C09 | H9 | 165.8° | 170.6° |
| H8 | C06 | C09 | H10 | 46.7° | 50.8° |
| H16 | C31 | H17 | H18 | 120.0° | 119.9° |
