IC4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O14 | sing | 1.43Å | 1.43Å | |
| O14 | C1 | sing | 1.36Å | 1.38Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| O13 | C2 | sing | 1.38Å | 1.39Å | |
| O13 | CU1 | sing | 1.45Å | 2.03Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| CU1 | S12 | sing | 1.90Å | 2.37Å | |
| CU1 | N8 | sing | 1.62Å | 2.02Å | |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.49Å | |
| S12 | C10 | sing | 1.79Å | 1.67Å | |
| C7 | N8 | doub | 1.30Å | 1.27Å | |
| N8 | N9 | sing | 1.28Å | 1.27Å | |
| N9 | C10 | doub | 1.31Å | 1.28Å | |
| C10 | N11 | sing | 1.37Å | 1.34Å | |
| N11 | C16 | sing | 1.46Å | 1.46Å | |
| N11 | C17 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O14 | C1 | 124.0° | 117.0° |
| O14 | C15 | H9 | 109.5° | 109.5° |
| O14 | C15 | H10 | 109.5° | 109.5° |
| O14 | C15 | H11 | 109.5° | 109.5° |
| O14 | C1 | C6 | 115.4° | 120.0° |
| O14 | C1 | C2 | 124.5° | 120.0° |
| C6 | C1 | C2 | 120.1° | 120.1° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H3 | 119.9° | 120.0° |
| C1 | C2 | O13 | 122.3° | 118.3° |
| C1 | C2 | C3 | 119.1° | 120.4° |
| C2 | O13 | CU1 | 121.4° | 116.4° |
| O13 | C2 | C3 | 118.6° | 121.3° |
| O13 | CU1 | S12 | 157.0° | 130.7° |
| O13 | CU1 | N8 | 89.5° | 122.3° |
| C6 | C5 | C4 | 120.1° | 120.5° |
| C6 | C5 | H2 | 119.9° | 119.8° |
| C5 | C6 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.4° | 118.6° |
| C2 | C3 | C7 | 122.7° | 124.0° |
| S12 | CU1 | N8 | 79.0° | 107.0° |
| CU1 | S12 | C10 | 97.9° | 88.6° |
| CU1 | N8 | C7 | 122.2° | 114.6° |
| CU1 | N8 | N9 | 120.4° | 104.1° |
| C5 | C4 | C3 | 120.1° | 120.5° |
| C5 | C4 | H1 | 119.9° | 119.8° |
| C4 | C5 | H2 | 120.0° | 119.8° |
| C4 | C3 | C7 | 116.9° | 117.4° |
| C3 | C4 | H1 | 119.9° | 119.7° |
| C3 | C7 | N8 | 126.4° | 121.5° |
| C3 | C7 | H4 | 116.8° | 119.3° |
| S12 | C10 | N9 | 117.9° | 109.9° |
| S12 | C10 | N11 | 120.0° | 125.1° |
| C7 | N8 | N9 | 117.5° | 141.3° |
| N8 | C7 | H4 | 116.8° | 119.2° |
| N8 | N9 | C10 | 123.1° | 130.3° |
| N9 | C10 | N11 | 122.1° | 125.0° |
| C10 | N11 | C16 | 121.0° | 120.0° |
| C10 | N11 | C17 | 122.7° | 120.0° |
| C16 | N11 | C17 | 116.3° | 120.0° |
| N11 | C16 | H12 | 109.5° | 109.5° |
| N11 | C16 | H13 | 109.4° | 109.5° |
| N11 | C16 | H14 | 109.5° | 109.5° |
| N11 | C17 | H15 | 109.5° | 109.5° |
| N11 | C17 | H16 | 109.5° | 109.4° |
| N11 | C17 | H17 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H9 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H14 | 109.4° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.4° | 109.4° |
| H15 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O14 | C1 | C6 | 132.7° | 0.0° |
| C15 | O14 | C1 | C2 | 48.4° | 179.7° |
| O14 | C15 | H9 | H10 | 120.0° | 120.0° |
| O14 | C15 | H9 | H11 | 120.0° | 120.1° |
| O14 | C15 | H10 | H11 | 120.0° | 120.1° |
| O14 | C1 | C6 | C2 | 178.9° | 179.7° |
| O14 | C1 | C2 | O13 | 0.3° | 0.3° |
| O14 | C1 | C6 | C5 | 179.4° | 179.7° |
| O14 | C1 | C2 | C3 | 179.7° | 179.7° |
| O14 | C1 | C6 | H3 | 0.6° | 0.2° |
| C1 | O14 | C15 | H9 | 180.0° | 180.0° |
| C1 | O14 | C15 | H10 | 60.0° | 60.0° |
| C1 | O14 | C15 | H11 | 60.0° | 60.0° |
| C6 | C1 | C2 | O13 | 179.1° | 180.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H2 | 179.6° | 180.0° |
| C1 | C2 | O13 | C3 | 179.9° | 180.0° |
| C1 | C2 | O13 | CU1 | 140.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C1 | C2 | C3 | C7 | 179.4° | 180.0° |
| C2 | C1 | C6 | H3 | 179.5° | 180.0° |
| C2 | O13 | CU1 | S12 | 101.5° | 180.0° |
| C2 | O13 | CU1 | N8 | 42.0° | 0.1° |
| O13 | C2 | C3 | C4 | 178.7° | 180.0° |
| O13 | C2 | C3 | C7 | 0.5° | 0.0° |
| CU1 | O13 | C2 | C3 | 39.6° | 0.0° |
| O13 | CU1 | S12 | N8 | 61.3° | 180.0° |
| O13 | CU1 | S12 | C10 | 59.9° | 180.0° |
| O13 | CU1 | N8 | C7 | 12.7° | 0.0° |
| O13 | CU1 | N8 | N9 | 165.8° | 179.9° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C6 | C5 | C4 | H1 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C2 | C3 | C4 | C7 | 178.3° | 180.0° |
| C2 | C3 | C7 | N8 | 34.3° | 0.0° |
| C2 | C3 | C4 | H1 | 178.9° | 180.0° |
| C2 | C3 | C7 | H4 | 145.7° | 180.0° |
| S12 | CU1 | N8 | C7 | 172.6° | 180.0° |
| S12 | CU1 | N8 | N9 | 5.9° | 0.0° |
| CU1 | S12 | C10 | N9 | 8.7° | 0.0° |
| CU1 | S12 | C10 | N11 | 170.7° | 180.0° |
| CU1 | N8 | C7 | C3 | 19.5° | 0.0° |
| N8 | CU1 | S12 | C10 | 1.4° | 0.0° |
| CU1 | N8 | C7 | N9 | 178.5° | 179.9° |
| CU1 | N8 | N9 | C10 | 14.7° | 0.1° |
| CU1 | N8 | C7 | H4 | 160.5° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C7 | 179.4° | 180.0° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C4 | C3 | C7 | N8 | 147.4° | 180.0° |
| C3 | C4 | C5 | H2 | 179.3° | 180.0° |
| C4 | C3 | C7 | H4 | 32.6° | 0.0° |
| C3 | C7 | N8 | H4 | 180.0° | 180.0° |
| C3 | C7 | N8 | N9 | 162.0° | 180.0° |
| C7 | C3 | C4 | H1 | 0.6° | 0.0° |
| S12 | C10 | N9 | N8 | 16.0° | 0.1° |
| S12 | C10 | N9 | N11 | 179.4° | 179.9° |
| S12 | C10 | N11 | C16 | 5.5° | 180.0° |
| S12 | C10 | N11 | C17 | 173.8° | 0.1° |
| C7 | N8 | N9 | C10 | 163.9° | 180.0° |
| N8 | N9 | C10 | N11 | 163.4° | 180.0° |
| N9 | N8 | C7 | H4 | 18.0° | 0.1° |
| N9 | C10 | N11 | C16 | 175.2° | 0.0° |
| N9 | C10 | N11 | C17 | 5.5° | 180.0° |
| C10 | N11 | C16 | C17 | 179.4° | 180.0° |
| C10 | N11 | C16 | H12 | 180.0° | 90.0° |
| C10 | N11 | C16 | H13 | 60.0° | 150.0° |
| C10 | N11 | C16 | H14 | 60.0° | 30.0° |
| C10 | N11 | C17 | H15 | 180.0° | 90.0° |
| C10 | N11 | C17 | H16 | 60.0° | 150.0° |
| C10 | N11 | C17 | H17 | 60.0° | 30.1° |
| N11 | C16 | H12 | H13 | 120.0° | 120.0° |
| N11 | C16 | H12 | H14 | 120.0° | 120.0° |
| N11 | C16 | H13 | H14 | 120.0° | 120.0° |
| C16 | N11 | C17 | H15 | 0.7° | 89.9° |
| C16 | N11 | C17 | H16 | 120.6° | 30.0° |
| C16 | N11 | C17 | H17 | 119.4° | 150.0° |
| C17 | N11 | C16 | H12 | 0.6° | 90.0° |
| C17 | N11 | C16 | H13 | 119.4° | 30.0° |
| C17 | N11 | C16 | H14 | 120.6° | 150.0° |
| N11 | C17 | H15 | H16 | 120.0° | 119.9° |
| N11 | C17 | H15 | H17 | 120.0° | 120.1° |
| N11 | C17 | H16 | H17 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 0.7° | 0.0° |
| H2 | C5 | C6 | H3 | 0.4° | 0.1° |
| H9 | C15 | H10 | H11 | 120.0° | 119.9° |
| H12 | C16 | H13 | H14 | 120.0° | 120.0° |
| H15 | C17 | H16 | H17 | 120.0° | 120.1° |
