IOV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | S5 | sing | 1.71Å | 1.69Å | Aromatic |
| C1 | N6 | sing | 1.38Å | 1.41Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C8 | sing | 1.47Å | 1.42Å | |
| C3 | C4 | doub | 1.35Å | 1.40Å | Aromatic |
| C3 | C18 | sing | 1.51Å | 1.50Å | |
| C4 | S5 | sing | 1.76Å | 1.69Å | Aromatic |
| C4 | C9 | sing | 1.46Å | 1.46Å | |
| N6 | C7 | sing | 1.35Å | 1.37Å | |
| C7 | C10 | sing | 1.51Å | 1.49Å | |
| C7 | O13 | doub | 1.21Å | 1.23Å | |
| C8 | O14 | sing | 1.35Å | 1.26Å | |
| C8 | O17 | doub | 1.22Å | 1.31Å | |
| C9 | N15 | sing | 1.35Å | 1.26Å | |
| C9 | O20 | doub | 1.22Å | 1.30Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C21 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.51Å | 1.48Å | |
| C11 | C22 | sing | 1.53Å | 1.52Å | |
| C12 | O16 | doub | 1.21Å | 1.23Å | |
| C12 | O19 | sing | 1.34Å | 1.31Å | |
| O14 | CA | sing | 1.45Å | 1.42Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| C21 | C24 | sing | 1.53Å | 1.55Å | |
| C22 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| N6 | H1 | sing | 0.97Å | 1.00Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| CA | H4 | sing | 1.09Å | 1.10Å | |
| CA | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| O19 | H14 | sing | 0.97Å | 0.95Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S5 | 111.1° | 110.3° |
| C2 | C1 | N6 | 124.4° | 124.8° |
| C1 | C2 | C3 | 112.5° | 113.8° |
| C1 | C2 | C8 | 122.8° | 123.1° |
| S5 | C1 | N6 | 124.5° | 124.8° |
| C1 | S5 | C4 | 92.7° | 91.9° |
| C1 | N6 | C7 | 122.4° | 120.0° |
| C1 | N6 | H1 | 118.8° | 120.0° |
| C3 | C2 | C8 | 124.7° | 123.1° |
| C2 | C3 | C4 | 110.6° | 113.8° |
| C2 | C3 | C18 | 121.9° | 123.1° |
| C2 | C8 | O14 | 123.6° | 120.0° |
| C2 | C8 | O17 | 119.5° | 120.0° |
| C4 | C3 | C18 | 127.4° | 123.1° |
| C3 | C4 | S5 | 113.0° | 110.1° |
| C3 | C4 | C9 | 129.3° | 124.9° |
| C3 | C18 | H11 | 109.5° | 109.5° |
| C3 | C18 | H12 | 109.5° | 109.4° |
| C3 | C18 | H13 | 109.5° | 109.5° |
| S5 | C4 | C9 | 117.6° | 124.9° |
| C4 | C9 | N15 | 124.8° | 120.0° |
| C4 | C9 | O20 | 116.4° | 120.0° |
| N6 | C7 | C10 | 117.6° | 120.1° |
| N6 | C7 | O13 | 121.7° | 120.0° |
| C7 | N6 | H1 | 118.8° | 120.0° |
| C10 | C7 | O13 | 120.7° | 120.0° |
| C7 | C10 | C11 | 111.3° | 109.5° |
| C7 | C10 | C21 | 113.0° | 109.5° |
| C7 | C10 | H2 | 106.3° | 109.4° |
| O14 | C8 | O17 | 116.8° | 120.0° |
| C8 | O14 | CA | 125.4° | 117.0° |
| N15 | C9 | O20 | 118.8° | 120.0° |
| C9 | N15 | H9 | 120.0° | 120.0° |
| C9 | N15 | H10 | 120.0° | 120.0° |
| C11 | C10 | C21 | 113.6° | 109.5° |
| C10 | C11 | C12 | 112.3° | 109.5° |
| C10 | C11 | C22 | 112.4° | 109.4° |
| C11 | C10 | H2 | 105.8° | 109.4° |
| C10 | C11 | H3 | 106.6° | 109.4° |
| C10 | C21 | C24 | 110.8° | 109.5° |
| C21 | C10 | H2 | 106.2° | 109.5° |
| C10 | C21 | H15 | 109.1° | 109.5° |
| C10 | C21 | H16 | 109.2° | 109.5° |
| C12 | C11 | C22 | 111.2° | 109.4° |
| C11 | C12 | O16 | 124.9° | 120.0° |
| C11 | C12 | O19 | 119.6° | 120.0° |
| C12 | C11 | H3 | 107.2° | 109.5° |
| C11 | C22 | C25 | 112.8° | 109.5° |
| C22 | C11 | H3 | 106.7° | 109.5° |
| C11 | C22 | H17 | 108.7° | 109.6° |
| C11 | C22 | H18 | 108.6° | 109.5° |
| O16 | C12 | O19 | 115.2° | 120.0° |
| C12 | O19 | H14 | 109.5° | 117.0° |
| O14 | CA | CB | 112.8° | 109.5° |
| O14 | CA | H4 | 108.6° | 109.5° |
| O14 | CA | H5 | 108.6° | 109.5° |
| CB | CA | H4 | 108.6° | 109.5° |
| CB | CA | H5 | 108.6° | 109.5° |
| CA | CB | H6 | 109.5° | 109.5° |
| CA | CB | H7 | 109.5° | 109.5° |
| CA | CB | H8 | 109.5° | 109.4° |
| C21 | C24 | C25 | 111.7° | 109.4° |
| C24 | C21 | H15 | 109.1° | 109.5° |
| C24 | C21 | H16 | 109.1° | 109.4° |
| C21 | C24 | H19 | 108.9° | 109.5° |
| C21 | C24 | H20 | 108.9° | 109.5° |
| C22 | C25 | C24 | 111.6° | 109.5° |
| C25 | C22 | H17 | 108.6° | 109.5° |
| C25 | C22 | H18 | 108.6° | 109.4° |
| C22 | C25 | H21 | 108.9° | 109.5° |
| C22 | C25 | H22 | 108.9° | 109.5° |
| C25 | C24 | H19 | 108.9° | 109.5° |
| C25 | C24 | H20 | 108.9° | 109.4° |
| C24 | C25 | H21 | 108.9° | 109.4° |
| C24 | C25 | H22 | 108.9° | 109.5° |
| H4 | CA | H5 | 109.5° | 109.4° |
| H6 | CB | H7 | 109.4° | 109.5° |
| H6 | CB | H8 | 109.5° | 109.5° |
| H7 | CB | H8 | 109.5° | 109.5° |
| H9 | N15 | H10 | 120.0° | 120.0° |
| H11 | C18 | H12 | 109.4° | 109.5° |
| H11 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.4° |
| H19 | C24 | H20 | 109.5° | 109.5° |
| H21 | C25 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S5 | N6 | 178.9° | 179.7° |
| C1 | C2 | C3 | C8 | 177.8° | 179.9° |
| C1 | C2 | C3 | C4 | 2.3° | 0.0° |
| C1 | C2 | C3 | C18 | 179.3° | 180.0° |
| C2 | C1 | S5 | C4 | 1.4° | 0.0° |
| C2 | C1 | N6 | C7 | 177.4° | 180.0° |
| C1 | C2 | C8 | O14 | 177.5° | 90.0° |
| C1 | C2 | C8 | O17 | 1.7° | 90.0° |
| C2 | C1 | N6 | H1 | 2.6° | 0.0° |
| S5 | C1 | C2 | C3 | 2.4° | 0.0° |
| S5 | C1 | C2 | C8 | 175.5° | 180.0° |
| C1 | S5 | C4 | C3 | 0.1° | 0.0° |
| C1 | S5 | C4 | C9 | 179.6° | 180.0° |
| S5 | C1 | N6 | C7 | 3.8° | 0.3° |
| S5 | C1 | N6 | H1 | 176.2° | 179.7° |
| N6 | C1 | C2 | C3 | 178.7° | 179.8° |
| N6 | C1 | C2 | C8 | 3.4° | 0.3° |
| N6 | C1 | S5 | C4 | 179.7° | 179.7° |
| C1 | N6 | C7 | H1 | 180.0° | 180.0° |
| C1 | N6 | C7 | C10 | 173.3° | 180.0° |
| C1 | N6 | C7 | O13 | 8.1° | 0.0° |
| C2 | C3 | C4 | C18 | 176.8° | 180.0° |
| C2 | C3 | C4 | S5 | 1.3° | 0.0° |
| C2 | C3 | C4 | C9 | 179.0° | 180.0° |
| C3 | C2 | C8 | O14 | 0.1° | 89.9° |
| C3 | C2 | C8 | O17 | 175.9° | 90.0° |
| C2 | C3 | C18 | H11 | 88.4° | 90.0° |
| C2 | C3 | C18 | H12 | 151.6° | 150.0° |
| C2 | C3 | C18 | H13 | 31.6° | 30.0° |
| C8 | C2 | C3 | C4 | 175.5° | 180.0° |
| C8 | C2 | C3 | C18 | 1.5° | 0.1° |
| C2 | C8 | O14 | O17 | 175.8° | 180.0° |
| C2 | C8 | O14 | CA | 174.6° | 180.0° |
| C3 | C4 | S5 | C9 | 179.7° | 180.0° |
| C3 | C4 | C9 | N15 | 152.3° | 180.0° |
| C3 | C4 | C9 | O20 | 26.9° | 0.0° |
| C4 | C3 | C18 | H11 | 88.1° | 90.0° |
| C4 | C3 | C18 | H12 | 31.9° | 30.0° |
| C4 | C3 | C18 | H13 | 151.9° | 150.0° |
| C18 | C3 | C4 | S5 | 178.0° | 180.0° |
| C18 | C3 | C4 | C9 | 2.3° | 0.0° |
| C3 | C18 | H11 | H12 | 120.0° | 120.0° |
| C3 | C18 | H11 | H13 | 120.0° | 120.0° |
| C3 | C18 | H12 | H13 | 120.0° | 120.0° |
| S5 | C4 | C9 | N15 | 28.0° | 0.0° |
| S5 | C4 | C9 | O20 | 152.8° | 179.9° |
| C4 | C9 | N15 | O20 | 179.2° | 180.0° |
| C4 | C9 | N15 | H9 | 179.2° | 0.0° |
| C4 | C9 | N15 | H10 | 0.8° | 180.0° |
| N6 | C7 | C10 | O13 | 178.6° | 179.9° |
| N6 | C7 | C10 | C11 | 141.0° | 180.0° |
| N6 | C7 | C10 | C21 | 11.9° | 60.0° |
| N6 | C7 | C10 | H2 | 104.2° | 60.0° |
| C7 | C10 | C11 | C21 | 128.9° | 120.1° |
| C7 | C10 | C11 | H2 | 115.1° | 120.0° |
| C7 | C10 | C21 | H2 | 116.2° | 120.0° |
| C7 | C10 | C11 | C12 | 54.1° | 59.9° |
| C7 | C10 | C11 | C22 | 179.6° | 60.0° |
| C7 | C10 | C21 | C24 | 178.8° | 60.0° |
| C10 | C7 | N6 | H1 | 6.7° | 0.0° |
| C7 | C10 | C11 | H3 | 63.0° | 180.0° |
| C7 | C10 | C21 | H15 | 58.6° | 179.9° |
| C7 | C10 | C21 | H16 | 61.0° | 59.9° |
| O13 | C7 | C10 | C11 | 40.4° | 0.1° |
| O13 | C7 | C10 | C21 | 169.5° | 120.0° |
| O13 | C7 | N6 | H1 | 171.9° | 180.0° |
| O13 | C7 | C10 | H2 | 74.4° | 120.0° |
| C8 | O14 | CA | CB | 78.3° | 180.0° |
| C8 | O14 | CA | H4 | 161.2° | 60.0° |
| C8 | O14 | CA | H5 | 42.2° | 59.9° |
| O17 | C8 | O14 | CA | 1.2° | 0.0° |
| C9 | N15 | H9 | H10 | 180.0° | 180.0° |
| O20 | C9 | N15 | H9 | 0.0° | 179.9° |
| O20 | C9 | N15 | H10 | 180.0° | 0.0° |
| C11 | C10 | C21 | H2 | 115.9° | 120.0° |
| C10 | C11 | C12 | C22 | 126.9° | 119.9° |
| C10 | C11 | C12 | H3 | 116.7° | 120.0° |
| C10 | C11 | C22 | H3 | 116.5° | 120.0° |
| C10 | C11 | C12 | O16 | 167.3° | 0.0° |
| C10 | C11 | C12 | O19 | 5.6° | 180.0° |
| C11 | C10 | C21 | C24 | 53.2° | 60.1° |
| C10 | C11 | C22 | C25 | 50.2° | 60.0° |
| C11 | C10 | C21 | H15 | 173.4° | 60.0° |
| C11 | C10 | C21 | H16 | 67.0° | 180.0° |
| C10 | C11 | C22 | H17 | 170.7° | 60.0° |
| C10 | C11 | C22 | H18 | 70.3° | 180.0° |
| C21 | C10 | C11 | C12 | 74.8° | 180.0° |
| C21 | C10 | C11 | C22 | 51.5° | 60.0° |
| C10 | C21 | C24 | H15 | 120.2° | 120.1° |
| C10 | C21 | C24 | H16 | 120.2° | 120.0° |
| C10 | C21 | C24 | C25 | 54.8° | 60.0° |
| C21 | C10 | C11 | H3 | 168.1° | 60.0° |
| C10 | C21 | H15 | H16 | 119.4° | 120.0° |
| C10 | C21 | C24 | H19 | 65.6° | 180.0° |
| C10 | C21 | C24 | H20 | 175.1° | 59.9° |
| C12 | C11 | C22 | H3 | 116.6° | 120.1° |
| C11 | C12 | O16 | O19 | 173.2° | 180.0° |
| C12 | C11 | C22 | C25 | 76.6° | 180.0° |
| C12 | C11 | C10 | H2 | 169.2° | 60.0° |
| C11 | C12 | O19 | H14 | 173.6° | 179.9° |
| C12 | C11 | C22 | H17 | 43.9° | 60.0° |
| C12 | C11 | C22 | H18 | 162.9° | 60.1° |
| C22 | C11 | C12 | O16 | 40.4° | 120.0° |
| C22 | C11 | C12 | O19 | 132.6° | 60.0° |
| C11 | C22 | C25 | H17 | 120.5° | 120.1° |
| C11 | C22 | C25 | H18 | 120.5° | 120.0° |
| C11 | C22 | C25 | C24 | 52.3° | 60.0° |
| C22 | C11 | C10 | H2 | 64.5° | 180.0° |
| C11 | C22 | H17 | H18 | 118.5° | 120.0° |
| C11 | C22 | C25 | H21 | 68.0° | 180.0° |
| C11 | C22 | C25 | H22 | 172.6° | 60.0° |
| O16 | C12 | C11 | H3 | 75.9° | 120.0° |
| O16 | C12 | O19 | H14 | 0.0° | 0.1° |
| O19 | C12 | C11 | H3 | 111.1° | 60.0° |
| O14 | CA | CB | H4 | 120.5° | 120.0° |
| O14 | CA | CB | H5 | 120.5° | 120.1° |
| O14 | CA | H4 | H5 | 118.5° | 120.0° |
| O14 | CA | CB | H6 | 180.0° | 60.0° |
| O14 | CA | CB | H7 | 60.0° | 180.0° |
| O14 | CA | CB | H8 | 60.0° | 60.0° |
| CB | CA | H4 | H5 | 118.4° | 120.0° |
| CA | CB | H6 | H7 | 120.0° | 120.0° |
| CA | CB | H6 | H8 | 120.0° | 120.0° |
| CA | CB | H7 | H8 | 120.0° | 120.0° |
| C21 | C24 | C25 | C22 | 54.3° | 60.0° |
| C21 | C24 | C25 | H19 | 120.3° | 120.0° |
| C21 | C24 | C25 | H20 | 120.3° | 120.0° |
| C24 | C21 | C10 | H2 | 62.6° | 180.0° |
| C24 | C21 | H15 | H16 | 119.4° | 120.0° |
| C21 | C24 | H19 | H20 | 119.0° | 120.1° |
| C21 | C24 | C25 | H21 | 66.0° | 180.0° |
| C21 | C24 | C25 | H22 | 174.7° | 60.0° |
| C22 | C25 | C24 | H21 | 120.3° | 120.0° |
| C22 | C25 | C24 | H22 | 120.3° | 120.0° |
| C25 | C22 | C11 | H3 | 166.8° | 59.9° |
| C25 | C22 | H17 | H18 | 118.5° | 119.9° |
| C22 | C25 | C24 | H19 | 66.0° | 180.0° |
| C22 | C25 | C24 | H20 | 174.7° | 60.0° |
| C22 | C25 | H21 | H22 | 119.0° | 120.0° |
| C25 | C24 | C21 | H15 | 174.9° | 60.0° |
| C25 | C24 | C21 | H16 | 65.5° | 180.0° |
| C24 | C25 | C22 | H17 | 172.8° | 60.1° |
| C24 | C25 | C22 | H18 | 68.2° | 180.0° |
| C25 | C24 | H19 | H20 | 119.0° | 120.0° |
| C24 | C25 | H21 | H22 | 119.0° | 120.0° |
| H2 | C10 | C11 | H3 | 52.1° | 60.0° |
| H2 | C10 | C21 | H15 | 57.6° | 60.0° |
| H2 | C10 | C21 | H16 | 177.2° | 60.1° |
| H3 | C11 | C22 | H17 | 72.7° | 180.0° |
| H3 | C11 | C22 | H18 | 46.3° | 60.0° |
| H4 | CA | CB | H6 | 59.5° | 60.0° |
| H4 | CA | CB | H7 | 179.5° | 60.0° |
| H4 | CA | CB | H8 | 60.5° | 180.0° |
| H5 | CA | CB | H6 | 59.5° | 180.0° |
| H5 | CA | CB | H7 | 60.5° | 60.0° |
| H5 | CA | CB | H8 | 179.5° | 60.0° |
| H6 | CB | H7 | H8 | 120.0° | 120.0° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H15 | C21 | C24 | H19 | 54.6° | 59.9° |
| H15 | C21 | C24 | H20 | 64.7° | 180.0° |
| H16 | C21 | C24 | H19 | 174.2° | 60.1° |
| H16 | C21 | C24 | H20 | 54.9° | 60.0° |
| H17 | C22 | C25 | H21 | 52.5° | 59.9° |
| H17 | C22 | C25 | H22 | 66.9° | 179.9° |
| H18 | C22 | C25 | H21 | 171.5° | 60.0° |
| H18 | C22 | C25 | H22 | 52.1° | 60.0° |
| H19 | C24 | C25 | H21 | 173.7° | 60.0° |
| H19 | C24 | C25 | H22 | 54.3° | 59.9° |
| H20 | C24 | C25 | H21 | 54.4° | 60.0° |
| H20 | C24 | C25 | H22 | 65.0° | 180.0° |
