IKC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N11 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| N11 | C12 | sing | 1.33Å | 1.37Å | Aromatic |
| O14 | C13 | doub | 1.22Å | 1.18Å | |
| C09 | N08 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.42Å | |
| C12 | C07 | doub | 1.41Å | 1.36Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N15 | sing | 1.35Å | 1.32Å | |
| N08 | C07 | sing | 1.33Å | 1.36Å | Aromatic |
| C07 | N06 | sing | 1.35Å | 1.38Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.46Å | 1.45Å | |
| N15 | C05 | sing | 1.36Å | 1.34Å | |
| N06 | C05 | doub | 1.31Å | 1.35Å | |
| C05 | S04 | sing | 1.76Å | 1.82Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| S04 | C03 | sing | 1.81Å | 1.82Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| N24 | C02 | sing | 1.35Å | 1.46Å | |
| N24 | C25 | sing | 1.39Å | 1.46Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| O33 | C32 | sing | 1.36Å | 1.41Å | |
| C25 | N26 | doub | 1.30Å | 1.33Å | Aromatic |
| C25 | S36 | sing | 1.76Å | 1.73Å | Aromatic |
| N26 | C27 | sing | 1.33Å | 1.32Å | Aromatic |
| C34 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C32 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| S36 | C35 | sing | 1.76Å | 1.73Å | Aromatic |
| C27 | C28 | sing | 1.48Å | 1.39Å | |
| C27 | C35 | doub | 1.34Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C34 | H17 | sing | 1.08Å | 1.08Å | |
| C35 | H18 | sing | 1.08Å | 1.08Å | |
| N24 | H19 | sing | 0.97Å | 1.00Å | |
| O33 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C10 | C09 | 119.7° | 120.5° |
| C10 | N11 | C12 | 120.0° | 119.6° |
| N11 | C10 | H1 | 120.1° | 119.7° |
| C10 | C09 | N08 | 120.2° | 120.8° |
| C09 | C10 | H1 | 120.1° | 119.7° |
| C10 | C09 | H9 | 119.9° | 119.6° |
| N11 | C12 | C13 | 121.1° | 121.8° |
| N11 | C12 | C07 | 120.2° | 120.2° |
| O14 | C13 | C12 | 119.6° | 121.2° |
| O14 | C13 | N15 | 120.5° | 121.3° |
| C09 | N08 | C07 | 120.0° | 119.6° |
| N08 | C09 | H9 | 119.9° | 119.6° |
| C13 | C12 | C07 | 118.7° | 118.1° |
| C12 | C13 | N15 | 119.9° | 117.5° |
| C12 | C07 | N08 | 119.8° | 119.4° |
| C12 | C07 | N06 | 118.9° | 119.2° |
| C22 | C23 | C18 | 119.8° | 120.0° |
| C23 | C22 | C21 | 120.1° | 120.0° |
| C23 | C22 | H6 | 119.9° | 120.0° |
| C22 | C23 | H13 | 120.1° | 120.0° |
| C23 | C18 | C17 | 119.8° | 120.0° |
| C23 | C18 | C19 | 120.2° | 120.0° |
| C18 | C23 | H13 | 120.1° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.0° |
| C22 | C21 | H5 | 119.9° | 120.0° |
| C21 | C22 | H6 | 120.0° | 120.0° |
| C13 | N15 | C16 | 118.9° | 119.8° |
| C13 | N15 | C05 | 121.0° | 120.4° |
| N08 | C07 | N06 | 121.3° | 121.5° |
| C07 | N06 | C05 | 120.6° | 121.8° |
| C18 | C17 | C16 | 109.0° | 109.5° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C18 | C17 | H2 | 109.6° | 109.5° |
| C18 | C17 | H3 | 109.6° | 109.5° |
| C17 | C16 | N15 | 113.6° | 109.5° |
| C16 | C17 | H2 | 109.6° | 109.5° |
| C16 | C17 | H3 | 109.6° | 109.4° |
| C17 | C16 | H10 | 108.4° | 109.4° |
| C17 | C16 | H11 | 108.5° | 109.5° |
| C21 | C20 | C19 | 119.7° | 120.0° |
| C21 | C20 | H4 | 120.2° | 120.0° |
| C20 | C21 | H5 | 119.9° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C18 | C19 | H12 | 120.0° | 120.0° |
| C16 | N15 | C05 | 120.1° | 119.8° |
| N15 | C16 | H10 | 108.5° | 109.5° |
| N15 | C16 | H11 | 108.4° | 109.5° |
| N15 | C05 | N06 | 120.9° | 123.1° |
| N15 | C05 | S04 | 120.9° | 118.5° |
| N06 | C05 | S04 | 118.2° | 118.5° |
| C05 | S04 | C03 | 107.7° | 100.0° |
| C19 | C20 | H4 | 120.2° | 120.0° |
| C20 | C19 | H12 | 120.0° | 120.0° |
| S04 | C03 | C02 | 109.4° | 109.4° |
| S04 | C03 | H7 | 109.5° | 109.5° |
| S04 | C03 | H8 | 109.5° | 109.5° |
| C03 | C02 | N24 | 119.3° | 120.0° |
| C03 | C02 | O01 | 119.7° | 120.0° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| C02 | C03 | H8 | 109.5° | 109.5° |
| C02 | N24 | C25 | 120.6° | 120.0° |
| N24 | C02 | O01 | 121.0° | 120.0° |
| C02 | N24 | H19 | 119.7° | 120.0° |
| N24 | C25 | N26 | 126.4° | 125.4° |
| N24 | C25 | S36 | 127.1° | 125.3° |
| C25 | N24 | H19 | 119.7° | 119.9° |
| O33 | C32 | C34 | 120.1° | 120.0° |
| O33 | C32 | C31 | 120.4° | 120.0° |
| C32 | O33 | H20 | 109.5° | 113.9° |
| N26 | C25 | S36 | 106.5° | 109.4° |
| C25 | N26 | C27 | 118.0° | 117.0° |
| C25 | S36 | C35 | 94.7° | 90.0° |
| N26 | C27 | C28 | 121.7° | 122.3° |
| N26 | C27 | C35 | 115.6° | 115.4° |
| C32 | C34 | C28 | 120.7° | 119.8° |
| C34 | C32 | C31 | 119.5° | 120.0° |
| C32 | C34 | H17 | 119.7° | 120.1° |
| C34 | C28 | C27 | 119.6° | 120.1° |
| C34 | C28 | C29 | 119.6° | 119.8° |
| C28 | C34 | H17 | 119.6° | 120.1° |
| C32 | C31 | C30 | 119.9° | 120.2° |
| C32 | C31 | H16 | 120.1° | 119.9° |
| S36 | C35 | C27 | 105.2° | 108.2° |
| S36 | C35 | H18 | 127.4° | 125.9° |
| C28 | C27 | C35 | 122.7° | 122.3° |
| C27 | C28 | C29 | 120.8° | 120.1° |
| C27 | C35 | H18 | 127.4° | 125.9° |
| C28 | C29 | C30 | 119.8° | 120.0° |
| C28 | C29 | H14 | 120.1° | 120.0° |
| C31 | C30 | C29 | 120.5° | 120.1° |
| C31 | C30 | H15 | 119.8° | 119.9° |
| C30 | C31 | H16 | 120.1° | 119.9° |
| C30 | C29 | H14 | 120.1° | 120.0° |
| C29 | C30 | H15 | 119.8° | 120.0° |
| H2 | C17 | H3 | 109.5° | 109.4° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C10 | C09 | H1 | 180.0° | 179.7° |
| N11 | C10 | C09 | N08 | 0.2° | 0.1° |
| C10 | N11 | C12 | C13 | 179.8° | 180.0° |
| C10 | N11 | C12 | C07 | 0.0° | 0.0° |
| N11 | C10 | C09 | H9 | 179.7° | 179.9° |
| C09 | C10 | N11 | C12 | 0.2° | 0.0° |
| C10 | C09 | N08 | H9 | 180.0° | 179.9° |
| C10 | C09 | N08 | C07 | 0.1° | 0.1° |
| N11 | C12 | C13 | O14 | 0.2° | 0.0° |
| N11 | C12 | C13 | C07 | 179.7° | 180.0° |
| N11 | C12 | C13 | N15 | 180.0° | 180.0° |
| N11 | C12 | C07 | N08 | 0.2° | 0.1° |
| N11 | C12 | C07 | N06 | 179.7° | 180.0° |
| C12 | N11 | C10 | H1 | 179.8° | 179.7° |
| O14 | C13 | C12 | N15 | 179.8° | 180.0° |
| O14 | C13 | C12 | C07 | 180.0° | 180.0° |
| O14 | C13 | N15 | C16 | 1.1° | 0.0° |
| O14 | C13 | N15 | C05 | 179.9° | 180.0° |
| C09 | N08 | C07 | C12 | 0.2° | 0.1° |
| C09 | N08 | C07 | N06 | 179.7° | 180.0° |
| N08 | C09 | C10 | H1 | 179.8° | 179.7° |
| C13 | C12 | C07 | N08 | 180.0° | 180.0° |
| C13 | C12 | C07 | N06 | 0.1° | 0.1° |
| C12 | C13 | N15 | C16 | 179.2° | 180.0° |
| C12 | C13 | N15 | C05 | 0.3° | 0.0° |
| C07 | C12 | C13 | N15 | 0.2° | 0.0° |
| C12 | C07 | N08 | N06 | 179.9° | 179.9° |
| C12 | C07 | N06 | C05 | 0.2° | 0.0° |
| C22 | C23 | C18 | H13 | 180.0° | 179.8° |
| C23 | C22 | C21 | H6 | 180.0° | 180.0° |
| C22 | C23 | C18 | C17 | 179.7° | 179.7° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C22 | C23 | C18 | C19 | 0.5° | 0.2° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C18 | C23 | C22 | C21 | 0.3° | 0.2° |
| C23 | C18 | C17 | C19 | 179.1° | 180.0° |
| C23 | C18 | C17 | C16 | 108.1° | 90.0° |
| C23 | C18 | C19 | C20 | 0.5° | 0.0° |
| C23 | C18 | C17 | H2 | 11.8° | 149.9° |
| C23 | C18 | C17 | H3 | 132.0° | 30.0° |
| C18 | C23 | C22 | H6 | 179.7° | 179.8° |
| C23 | C18 | C19 | H12 | 179.5° | 180.0° |
| C22 | C21 | C20 | H5 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.2° |
| C22 | C21 | C20 | H4 | 179.9° | 180.0° |
| C21 | C22 | C23 | H13 | 179.7° | 180.0° |
| C13 | N15 | C16 | C17 | 91.3° | 90.0° |
| C13 | N15 | C16 | C05 | 178.8° | 180.0° |
| C13 | N15 | C05 | N06 | 0.2° | 0.0° |
| C13 | N15 | C05 | S04 | 179.7° | 180.0° |
| C13 | N15 | C16 | H10 | 148.1° | 30.0° |
| C13 | N15 | C16 | H11 | 29.3° | 150.0° |
| N08 | C07 | N06 | C05 | 179.9° | 179.9° |
| C07 | N08 | C09 | H9 | 179.9° | 180.0° |
| C07 | N06 | C05 | N15 | 0.1° | 0.0° |
| C07 | N06 | C05 | S04 | 180.0° | 180.0° |
| C18 | C17 | C16 | H2 | 119.9° | 120.1° |
| C18 | C17 | C16 | H3 | 119.9° | 120.0° |
| C18 | C17 | C16 | N15 | 168.5° | 180.0° |
| C17 | C18 | C19 | C20 | 179.6° | 180.0° |
| C18 | C17 | H2 | H3 | 120.3° | 120.0° |
| C18 | C17 | C16 | H10 | 70.9° | 60.0° |
| C18 | C17 | C16 | H11 | 47.9° | 60.0° |
| C17 | C18 | C19 | H12 | 0.4° | 0.0° |
| C17 | C18 | C23 | H13 | 0.3° | 0.0° |
| C16 | C17 | C18 | C19 | 71.1° | 90.0° |
| C17 | C16 | N15 | H10 | 120.6° | 119.9° |
| C17 | C16 | N15 | H11 | 120.6° | 120.0° |
| C17 | C16 | N15 | C05 | 89.8° | 90.0° |
| C16 | C17 | H2 | H3 | 120.2° | 119.9° |
| C17 | C16 | H10 | H11 | 118.1° | 120.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.2° |
| C21 | C20 | C19 | H4 | 180.0° | 179.8° |
| C20 | C21 | C22 | H6 | 180.0° | 180.0° |
| C21 | C20 | C19 | H12 | 179.9° | 179.7° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H2 | 169.0° | 30.0° |
| C19 | C18 | C17 | H3 | 48.8° | 150.0° |
| C18 | C19 | C20 | H4 | 179.8° | 180.0° |
| C19 | C18 | C23 | H13 | 179.4° | 180.0° |
| C16 | N15 | C05 | N06 | 179.0° | 180.0° |
| C16 | N15 | C05 | S04 | 0.9° | 0.0° |
| N15 | C16 | C17 | H2 | 48.6° | 59.9° |
| N15 | C16 | C17 | H3 | 71.6° | 60.0° |
| N15 | C16 | H10 | H11 | 118.1° | 120.1° |
| N15 | C05 | N06 | S04 | 179.9° | 180.0° |
| N15 | C05 | S04 | C03 | 163.0° | 180.0° |
| C05 | N15 | C16 | H10 | 30.8° | 150.0° |
| C05 | N15 | C16 | H11 | 149.6° | 30.0° |
| N06 | C05 | S04 | C03 | 17.1° | 0.0° |
| C05 | S04 | C03 | C02 | 106.9° | 180.0° |
| C05 | S04 | C03 | H7 | 13.0° | 60.0° |
| C05 | S04 | C03 | H8 | 133.1° | 60.0° |
| C19 | C20 | C21 | H5 | 179.9° | 179.7° |
| S04 | C03 | C02 | H7 | 120.0° | 120.0° |
| S04 | C03 | C02 | H8 | 120.0° | 120.0° |
| S04 | C03 | C02 | N24 | 56.9° | 180.0° |
| S04 | C03 | C02 | O01 | 122.5° | 0.0° |
| S04 | C03 | H7 | H8 | 120.1° | 120.0° |
| C03 | C02 | N24 | O01 | 179.5° | 180.0° |
| C03 | C02 | N24 | C25 | 180.0° | 179.9° |
| C02 | C03 | H7 | H8 | 120.0° | 120.0° |
| C03 | C02 | N24 | H19 | 0.0° | 0.0° |
| C02 | N24 | C25 | H19 | 180.0° | 179.9° |
| C02 | N24 | C25 | N26 | 103.9° | 180.0° |
| C02 | N24 | C25 | S36 | 76.4° | 0.3° |
| N24 | C02 | C03 | H7 | 63.1° | 60.0° |
| N24 | C02 | C03 | H8 | 176.9° | 60.0° |
| C25 | N24 | C02 | O01 | 0.6° | 0.0° |
| N24 | C25 | N26 | S36 | 179.8° | 179.8° |
| N24 | C25 | N26 | C27 | 179.8° | 179.8° |
| N24 | C25 | S36 | C35 | 179.8° | 179.8° |
| O01 | C02 | C03 | H7 | 117.5° | 119.9° |
| O01 | C02 | C03 | H8 | 2.5° | 120.0° |
| O01 | C02 | N24 | H19 | 179.4° | 179.9° |
| O33 | C32 | C34 | C31 | 179.9° | 179.8° |
| O33 | C32 | C34 | C28 | 180.0° | 179.6° |
| O33 | C32 | C31 | C30 | 179.9° | 180.0° |
| O33 | C32 | C31 | H16 | 0.1° | 0.0° |
| O33 | C32 | C34 | H17 | 0.0° | 0.3° |
| N26 | C25 | S36 | C35 | 0.0° | 0.0° |
| C25 | N26 | C27 | C28 | 179.7° | 180.0° |
| C25 | N26 | C27 | C35 | 0.1° | 0.0° |
| N26 | C25 | N24 | H19 | 76.1° | 0.1° |
| S36 | C25 | N26 | C27 | 0.0° | 0.0° |
| C25 | S36 | C35 | C27 | 0.0° | 0.0° |
| C25 | S36 | C35 | H18 | 180.0° | 180.0° |
| S36 | C25 | N24 | H19 | 103.6° | 179.6° |
| N26 | C27 | C28 | C34 | 47.0° | 4.7° |
| N26 | C27 | C35 | S36 | 0.1° | 0.0° |
| N26 | C27 | C28 | C35 | 179.6° | 180.0° |
| N26 | C27 | C28 | C29 | 133.0° | 175.0° |
| N26 | C27 | C35 | H18 | 179.9° | 180.0° |
| C32 | C34 | C28 | H17 | 180.0° | 179.4° |
| C32 | C34 | C28 | C27 | 179.9° | 179.7° |
| C32 | C34 | C28 | C29 | 0.1° | 0.6° |
| C34 | C32 | C31 | C30 | 0.1° | 0.3° |
| C34 | C32 | C31 | H16 | 179.8° | 179.7° |
| C34 | C32 | O33 | H20 | 180.0° | 89.8° |
| C28 | C34 | C32 | C31 | 0.1° | 0.6° |
| C34 | C28 | C27 | C29 | 180.0° | 179.7° |
| C34 | C28 | C27 | C35 | 132.6° | 175.3° |
| C34 | C28 | C29 | C30 | 0.0° | 0.3° |
| C34 | C28 | C29 | H14 | 179.9° | 179.7° |
| C32 | C31 | C30 | H16 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 0.1° | 0.1° |
| C32 | C31 | C30 | H15 | 179.9° | 179.9° |
| C31 | C32 | C34 | H17 | 179.9° | 180.0° |
| C31 | C32 | O33 | H20 | 0.1° | 90.0° |
| S36 | C35 | C27 | C28 | 179.7° | 180.0° |
| S36 | C35 | C27 | H18 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 179.9° | 179.9° |
| C27 | C28 | C29 | H14 | 0.1° | 0.1° |
| C27 | C28 | C34 | H17 | 0.1° | 0.4° |
| C28 | C27 | C35 | H18 | 0.3° | 0.0° |
| C35 | C27 | C28 | C29 | 47.4° | 5.1° |
| C28 | C29 | C30 | C31 | 0.1° | 0.1° |
| C28 | C29 | C30 | H14 | 180.0° | 180.0° |
| C28 | C29 | C30 | H15 | 179.9° | 179.9° |
| C29 | C28 | C34 | H17 | 179.9° | 180.0° |
| C31 | C30 | C29 | H15 | 180.0° | 179.9° |
| C31 | C30 | C29 | H14 | 179.9° | 179.9° |
| C29 | C30 | C31 | H16 | 179.9° | 180.0° |
| H1 | C10 | C09 | H9 | 0.2° | 0.4° |
| H2 | C17 | C16 | H10 | 169.2° | 60.0° |
| H2 | C17 | C16 | H11 | 72.0° | 180.0° |
| H3 | C17 | C16 | H10 | 49.0° | 179.9° |
| H3 | C17 | C16 | H11 | 167.8° | 60.1° |
| H4 | C20 | C21 | H5 | 0.0° | 0.0° |
| H4 | C20 | C19 | H12 | 0.2° | 0.0° |
| H5 | C21 | C22 | H6 | 0.0° | 0.1° |
| H6 | C22 | C23 | H13 | 0.3° | 0.0° |
| H14 | C29 | C30 | H15 | 0.1° | 0.1° |
| H15 | C30 | C31 | H16 | 0.1° | 0.1° |
