IE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.33Å | 1.38Å | Aromatic |
| C19 | N18 | sing | 1.34Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | N16 | sing | 1.33Å | 1.36Å | Aromatic |
| C22 | C14 | sing | 1.47Å | 1.43Å | Aromatic |
| C22 | C17 | sing | 1.42Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.48Å | 1.47Å | |
| C12 | S13 | sing | 1.76Å | 1.71Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.33Å | Aromatic |
| C17 | N16 | doub | 1.32Å | 1.36Å | Aromatic |
| C09 | S13 | sing | 1.76Å | 1.72Å | Aromatic |
| C09 | S06 | sing | 1.76Å | 1.75Å | |
| C04 | C03 | sing | 1.53Å | 1.51Å | |
| C04 | N05 | sing | 1.47Å | 1.49Å | |
| C03 | N02 | sing | 1.47Å | 1.49Å | |
| N05 | S06 | sing | 1.66Å | 1.73Å | |
| O07 | S06 | doub | 1.42Å | 1.45Å | |
| O08 | S06 | doub | 1.42Å | 1.46Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| N05 | H05 | sing | 0.97Å | 1.00Å | |
| N02 | H021 | sing | 1.01Å | 1.00Å | |
| N02 | H022 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 118.7° | 120.2° |
| C20 | C21 | C22 | 116.8° | 118.7° |
| C21 | C20 | H20 | 120.7° | 119.9° |
| C20 | C21 | H21 | 121.6° | 120.6° |
| C20 | C19 | N18 | 126.6° | 121.8° |
| C19 | C20 | H20 | 120.7° | 119.9° |
| C20 | C19 | H19 | 116.7° | 119.1° |
| C21 | C22 | C14 | 136.4° | 135.1° |
| C21 | C22 | C17 | 118.6° | 119.7° |
| C22 | C21 | H21 | 121.6° | 120.7° |
| C10 | C11 | C12 | 112.5° | 114.6° |
| C11 | C10 | C09 | 111.2° | 115.1° |
| C10 | C11 | H11 | 123.7° | 122.7° |
| C11 | C10 | H10 | 124.4° | 122.5° |
| C11 | C12 | C14 | 127.5° | 125.3° |
| C11 | C12 | S13 | 112.1° | 109.5° |
| C12 | C11 | H11 | 123.7° | 122.7° |
| C10 | C09 | S13 | 112.7° | 109.8° |
| C10 | C09 | S06 | 135.1° | 125.1° |
| C09 | C10 | H10 | 124.4° | 122.5° |
| C19 | N18 | C17 | 112.4° | 120.7° |
| N18 | C19 | H19 | 116.7° | 119.1° |
| C19 | N18 | H18 | 123.8° | 119.7° |
| C14 | C15 | N16 | 104.9° | 109.6° |
| C15 | C14 | C22 | 110.1° | 105.1° |
| C15 | C14 | C12 | 123.7° | 127.5° |
| C14 | C15 | H15 | 127.6° | 125.2° |
| C15 | N16 | C17 | 112.2° | 112.2° |
| N16 | C15 | H15 | 127.6° | 125.2° |
| C14 | C22 | C17 | 105.0° | 105.3° |
| C22 | C14 | C12 | 126.1° | 127.5° |
| C22 | C17 | N18 | 126.9° | 118.8° |
| C22 | C17 | N16 | 107.8° | 107.9° |
| C14 | C12 | S13 | 120.4° | 125.3° |
| C12 | S13 | C09 | 91.5° | 91.0° |
| N18 | C17 | N16 | 125.3° | 133.3° |
| C17 | N18 | H18 | 123.8° | 119.6° |
| S13 | C09 | S06 | 112.2° | 125.1° |
| C09 | S06 | N05 | 105.2° | 107.2° |
| C09 | S06 | O07 | 98.4° | 106.4° |
| C09 | S06 | O08 | 106.0° | 106.4° |
| C03 | C04 | N05 | 109.7° | 109.5° |
| C04 | C03 | N02 | 107.7° | 109.5° |
| C03 | C04 | H041 | 109.4° | 109.5° |
| C03 | C04 | H042 | 109.4° | 109.5° |
| C04 | C03 | H031 | 109.9° | 109.5° |
| C04 | C03 | H032 | 109.9° | 109.5° |
| C04 | N05 | S06 | 118.9° | 120.0° |
| N05 | C04 | H041 | 109.4° | 109.5° |
| N05 | C04 | H042 | 109.4° | 109.4° |
| C04 | N05 | H05 | 107.0° | 120.0° |
| N02 | C03 | H031 | 109.9° | 109.5° |
| N02 | C03 | H032 | 109.9° | 109.5° |
| C03 | N02 | H021 | 109.5° | 111.1° |
| C03 | N02 | H022 | 109.4° | 111.0° |
| N05 | S06 | O07 | 112.2° | 106.4° |
| N05 | S06 | O08 | 107.9° | 106.4° |
| S06 | N05 | H05 | 107.1° | 120.0° |
| O07 | S06 | O08 | 124.8° | 123.1° |
| H041 | C04 | H042 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H021 | N02 | H022 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H20 | 180.0° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C21 | C20 | C19 | N18 | 0.3° | 0.0° |
| C20 | C21 | C22 | C14 | 177.5° | 180.0° |
| C20 | C21 | C22 | C17 | 0.6° | 0.0° |
| C21 | C20 | C19 | H19 | 179.7° | 180.0° |
| C19 | C20 | C21 | C22 | 0.9° | 0.0° |
| C20 | C19 | N18 | H19 | 180.0° | 179.9° |
| C20 | C19 | N18 | C17 | 0.6° | 0.1° |
| C19 | C20 | C21 | H21 | 179.1° | 180.0° |
| C20 | C19 | N18 | H18 | 179.5° | 179.9° |
| C21 | C22 | C14 | C15 | 178.7° | 180.0° |
| C21 | C22 | C14 | C17 | 178.4° | 180.0° |
| C21 | C22 | C14 | C12 | 1.9° | 0.0° |
| C21 | C22 | C17 | N18 | 0.3° | 0.0° |
| C21 | C22 | C17 | N16 | 178.7° | 180.0° |
| C22 | C21 | C20 | H20 | 179.1° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C10 | C09 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C14 | 178.7° | 179.9° |
| C10 | C11 | C12 | S13 | 0.6° | 0.0° |
| C11 | C10 | C09 | S13 | 0.3° | 0.0° |
| C11 | C10 | C09 | S06 | 179.3° | 180.0° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C11 | C12 | C14 | C15 | 9.2° | 65.0° |
| C11 | C12 | C14 | C22 | 171.4° | 115.0° |
| C11 | C12 | C14 | S13 | 179.3° | 180.0° |
| C11 | C12 | S13 | C09 | 0.6° | 0.0° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C10 | C09 | S13 | C12 | 0.5° | 0.0° |
| C10 | C09 | S13 | S06 | 179.3° | 179.9° |
| C10 | C09 | S06 | N05 | 93.6° | 90.0° |
| C10 | C09 | S06 | O07 | 22.3° | 156.4° |
| C10 | C09 | S06 | O08 | 152.3° | 23.5° |
| C09 | C10 | C11 | H11 | 179.7° | 179.7° |
| C19 | N18 | C17 | C22 | 0.8° | 0.1° |
| C19 | N18 | C17 | H18 | 180.0° | 180.0° |
| C19 | N18 | C17 | N16 | 178.0° | 180.0° |
| N18 | C19 | C20 | H20 | 179.7° | 179.6° |
| C14 | C15 | N16 | H15 | 180.0° | 179.9° |
| C15 | C14 | C22 | C12 | 179.5° | 180.0° |
| C15 | C14 | C22 | C17 | 0.3° | 0.0° |
| C15 | C14 | C12 | S13 | 170.1° | 114.9° |
| C14 | C15 | N16 | C17 | 0.5° | 0.1° |
| N16 | C15 | C14 | C22 | 0.5° | 0.0° |
| C15 | N16 | C17 | C22 | 0.3° | 0.0° |
| N16 | C15 | C14 | C12 | 179.9° | 179.9° |
| C15 | N16 | C17 | N18 | 179.3° | 179.9° |
| C22 | C14 | C12 | S13 | 9.3° | 65.1° |
| C14 | C22 | C17 | N18 | 179.0° | 180.0° |
| C14 | C22 | C17 | N16 | 0.0° | 0.0° |
| C14 | C22 | C21 | H21 | 2.4° | 0.0° |
| C22 | C14 | C15 | H15 | 179.6° | 179.9° |
| C17 | C22 | C14 | C12 | 179.8° | 180.0° |
| C22 | C17 | N18 | N16 | 178.8° | 180.0° |
| C17 | C22 | C21 | H21 | 179.4° | 180.0° |
| C22 | C17 | N18 | H18 | 179.2° | 179.9° |
| C14 | C12 | S13 | C09 | 178.8° | 180.0° |
| C14 | C12 | C11 | H11 | 1.3° | 0.3° |
| C12 | C14 | C15 | H15 | 0.1° | 0.1° |
| C12 | S13 | C09 | S06 | 179.8° | 179.9° |
| S13 | C12 | C11 | H11 | 179.3° | 179.8° |
| C17 | N18 | C19 | H19 | 179.5° | 180.0° |
| N16 | C17 | N18 | H18 | 2.0° | 0.0° |
| C17 | N16 | C15 | H15 | 179.6° | 179.9° |
| S13 | C09 | S06 | N05 | 85.5° | 90.1° |
| S13 | C09 | S06 | O07 | 158.6° | 23.5° |
| S13 | C09 | S06 | O08 | 28.7° | 156.4° |
| S13 | C09 | C10 | H10 | 179.8° | 180.0° |
| C09 | S06 | N05 | C04 | 114.4° | 65.0° |
| C09 | S06 | N05 | O07 | 105.9° | 113.6° |
| C09 | S06 | N05 | O08 | 112.8° | 113.5° |
| C09 | S06 | O07 | O08 | 116.3° | 123.0° |
| S06 | C09 | C10 | H10 | 0.7° | 0.0° |
| C09 | S06 | N05 | H05 | 124.3° | 115.0° |
| C03 | C04 | N05 | H041 | 120.0° | 120.0° |
| C03 | C04 | N05 | H042 | 120.0° | 120.0° |
| C04 | C03 | N02 | H031 | 119.7° | 120.0° |
| C04 | C03 | N02 | H032 | 119.7° | 120.0° |
| C03 | C04 | N05 | S06 | 94.2° | 165.0° |
| C03 | C04 | H041 | H042 | 119.9° | 120.0° |
| C04 | C03 | H031 | H032 | 120.8° | 120.0° |
| C03 | C04 | N05 | H05 | 144.5° | 15.0° |
| C04 | C03 | N02 | H021 | 180.0° | 180.0° |
| C04 | C03 | N02 | H022 | 60.0° | 56.0° |
| N05 | C04 | C03 | N02 | 129.7° | 180.0° |
| C04 | N05 | S06 | H05 | 121.3° | 180.0° |
| C04 | N05 | S06 | O07 | 139.7° | 48.5° |
| C04 | N05 | S06 | O08 | 1.6° | 178.6° |
| N05 | C04 | H041 | H042 | 119.9° | 120.0° |
| N05 | C04 | C03 | H031 | 10.0° | 60.0° |
| N05 | C04 | C03 | H032 | 110.6° | 59.9° |
| N02 | C03 | C04 | H041 | 9.6° | 60.0° |
| N02 | C03 | C04 | H042 | 110.3° | 60.0° |
| N02 | C03 | H031 | H032 | 120.8° | 120.0° |
| C03 | N02 | H021 | H022 | 120.0° | 124.0° |
| N05 | S06 | O07 | O08 | 133.5° | 122.9° |
| S06 | N05 | C04 | H041 | 25.9° | 45.0° |
| S06 | N05 | C04 | H042 | 145.8° | 75.0° |
| O07 | S06 | N05 | H05 | 18.3° | 131.4° |
| O08 | S06 | N05 | H05 | 122.9° | 1.5° |
| H20 | C20 | C21 | H21 | 0.9° | 0.3° |
| H20 | C20 | C19 | H19 | 0.3° | 0.3° |
| H19 | C19 | N18 | H18 | 0.5° | 0.0° |
| H11 | C11 | C10 | H10 | 0.3° | 0.3° |
| H041 | C04 | C03 | H031 | 110.1° | 60.0° |
| H041 | C04 | C03 | H032 | 129.4° | 180.0° |
| H041 | C04 | N05 | H05 | 95.5° | 135.0° |
| H042 | C04 | C03 | H031 | 130.0° | 180.0° |
| H042 | C04 | C03 | H032 | 9.5° | 60.0° |
| H042 | C04 | N05 | H05 | 24.5° | 105.0° |
| H031 | C03 | N02 | H021 | 60.2° | 60.0° |
| H031 | C03 | N02 | H022 | 179.7° | 176.1° |
| H032 | C03 | N02 | H021 | 60.3° | 60.0° |
| H032 | C03 | N02 | H022 | 59.7° | 64.0° |
