IB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C5 | sing | 1.47Å | 1.51Å | |
| C1 | N6 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | N9 | sing | 1.40Å | 1.40Å | |
| C2 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.50Å | |
| N4 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | N17 | sing | 1.35Å | 1.38Å | |
| C5 | O18 | doub | 1.22Å | 1.22Å | |
| N6 | N8 | sing | 1.28Å | 1.31Å | Aromatic |
| N6 | C26 | sing | 1.46Å | 1.48Å | |
| C7 | N9 | sing | 1.35Å | 1.36Å | |
| C7 | O19 | doub | 1.22Å | 1.23Å | |
| N8 | C10 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | N14 | sing | 1.39Å | 1.41Å | |
| C12 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C16 | sing | 1.53Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| N14 | C23 | sing | 1.40Å | 1.41Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| N17 | C30 | sing | 1.46Å | 1.47Å | |
| N17 | C31 | sing | 1.46Å | 1.46Å | |
| N20 | C28 | doub | 1.32Å | 1.33Å | Aromatic |
| N20 | C25 | sing | 1.32Å | 1.34Å | Aromatic |
| N21 | C25 | doub | 1.32Å | 1.31Å | Aromatic |
| N21 | C27 | sing | 1.32Å | 1.34Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C32 | sing | 1.53Å | 1.54Å | |
| O29 | C32 | sing | 1.43Å | 1.44Å | |
| O29 | C33 | sing | 1.43Å | 1.44Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| N9 | H14 | sing | 0.97Å | 1.00Å | |
| N14 | H15 | sing | 0.97Å | 1.00Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 128.3° | 127.0° |
| C2 | C1 | N6 | 104.3° | 106.0° |
| C1 | C2 | N9 | 123.8° | 127.4° |
| C1 | C2 | C10 | 106.9° | 105.1° |
| C5 | C1 | N6 | 127.4° | 127.0° |
| C1 | C5 | N17 | 125.7° | 120.0° |
| C1 | C5 | O18 | 118.5° | 120.0° |
| C1 | N6 | N8 | 109.8° | 109.7° |
| C1 | N6 | C26 | 125.0° | 125.1° |
| N9 | C2 | C10 | 129.3° | 127.5° |
| C2 | N9 | C7 | 129.4° | 120.0° |
| C2 | N9 | H14 | 115.3° | 120.0° |
| C2 | C10 | N8 | 107.0° | 107.9° |
| C2 | C10 | H1 | 126.5° | 126.0° |
| C11 | C3 | N4 | 120.4° | 120.4° |
| C11 | C3 | C7 | 120.1° | 119.8° |
| C3 | C11 | C22 | 117.4° | 118.9° |
| C3 | C11 | N14 | 119.2° | 120.5° |
| N4 | C3 | C7 | 119.4° | 119.8° |
| C3 | N4 | C12 | 122.8° | 121.7° |
| C3 | C7 | N9 | 115.7° | 120.0° |
| C3 | C7 | O19 | 121.5° | 120.0° |
| N4 | C12 | C24 | 120.3° | 121.1° |
| N4 | C12 | C13 | 118.2° | 119.5° |
| N17 | C5 | O18 | 115.8° | 119.9° |
| C5 | N17 | C30 | 119.8° | 120.0° |
| C5 | N17 | C31 | 124.2° | 120.0° |
| N8 | N6 | C26 | 125.2° | 125.2° |
| N6 | N8 | C10 | 112.0° | 111.2° |
| N6 | C26 | C32 | 113.1° | 109.4° |
| N6 | C26 | H10 | 108.6° | 109.5° |
| N6 | C26 | H11 | 108.5° | 109.5° |
| N9 | C7 | O19 | 122.9° | 120.0° |
| C7 | N9 | H14 | 115.3° | 120.0° |
| N8 | C10 | H1 | 126.5° | 126.1° |
| C22 | C11 | N14 | 123.4° | 120.6° |
| C11 | C22 | C24 | 119.5° | 118.4° |
| C11 | C22 | H7 | 120.2° | 120.8° |
| C11 | N14 | C23 | 121.7° | 120.0° |
| C11 | N14 | H15 | 119.1° | 120.0° |
| C24 | C12 | C13 | 121.5° | 119.4° |
| C12 | C24 | C22 | 119.5° | 119.5° |
| C12 | C24 | H8 | 120.3° | 120.2° |
| C12 | C13 | C16 | 118.8° | 117.5° |
| C12 | C13 | C15 | 117.1° | 117.5° |
| C12 | C13 | H2 | 116.6° | 115.6° |
| C16 | C13 | C15 | 60.0° | 60.0° |
| C13 | C16 | C15 | 59.9° | 60.0° |
| C16 | C13 | H2 | 116.2° | 117.5° |
| C13 | C16 | H5 | 120.0° | 117.5° |
| C13 | C16 | H6 | 120.0° | 117.5° |
| C13 | C15 | C16 | 60.1° | 60.0° |
| C15 | C13 | H2 | 116.2° | 117.5° |
| C13 | C15 | H3 | 120.0° | 117.5° |
| C13 | C15 | H4 | 120.0° | 117.5° |
| N14 | C23 | C27 | 122.4° | 120.8° |
| N14 | C23 | C28 | 121.1° | 120.9° |
| C23 | N14 | H15 | 119.2° | 120.0° |
| C16 | C15 | H3 | 120.0° | 117.5° |
| C16 | C15 | H4 | 120.0° | 117.5° |
| C15 | C16 | H5 | 120.0° | 117.5° |
| C15 | C16 | H6 | 120.0° | 117.5° |
| C30 | N17 | C31 | 116.0° | 120.0° |
| N17 | C30 | H16 | 109.5° | 109.5° |
| N17 | C30 | H17 | 109.5° | 109.5° |
| N17 | C30 | H18 | 109.4° | 109.5° |
| N17 | C31 | H19 | 109.5° | 109.5° |
| N17 | C31 | H20 | 109.5° | 109.5° |
| N17 | C31 | H21 | 109.5° | 109.5° |
| C28 | N20 | C25 | 123.5° | 121.0° |
| N20 | C28 | C23 | 118.0° | 119.0° |
| N20 | C28 | H13 | 121.0° | 120.5° |
| N20 | C25 | N21 | 120.6° | 121.9° |
| N20 | C25 | H9 | 119.7° | 119.1° |
| C25 | N21 | C27 | 119.8° | 120.9° |
| N21 | C25 | H9 | 119.7° | 119.0° |
| N21 | C27 | C23 | 121.5° | 119.0° |
| N21 | C27 | H12 | 119.2° | 120.5° |
| C24 | C22 | H7 | 120.2° | 120.7° |
| C22 | C24 | H8 | 120.2° | 120.3° |
| C27 | C23 | C28 | 116.5° | 118.3° |
| C23 | C27 | H12 | 119.2° | 120.5° |
| C23 | C28 | H13 | 121.0° | 120.5° |
| C26 | C32 | O29 | 112.9° | 109.5° |
| C32 | C26 | H10 | 108.6° | 109.5° |
| C32 | C26 | H11 | 108.6° | 109.5° |
| C26 | C32 | H22 | 108.6° | 109.5° |
| C26 | C32 | H23 | 108.6° | 109.5° |
| C32 | O29 | C33 | 115.6° | 114.0° |
| O29 | C32 | H22 | 108.6° | 109.5° |
| O29 | C32 | H23 | 108.6° | 109.5° |
| O29 | C33 | H24 | 109.5° | 109.5° |
| O29 | C33 | H25 | 109.5° | 109.5° |
| O29 | C33 | H26 | 109.4° | 109.4° |
| H3 | C15 | H4 | 109.5° | 115.6° |
| H5 | C16 | H6 | 109.5° | 115.6° |
| H10 | C26 | H11 | 109.5° | 109.4° |
| H16 | C30 | H17 | 109.4° | 109.5° |
| H16 | C30 | H18 | 109.5° | 109.4° |
| H17 | C30 | H18 | 109.5° | 109.4° |
| H19 | C31 | H20 | 109.5° | 109.5° |
| H19 | C31 | H21 | 109.5° | 109.4° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H22 | C32 | H23 | 109.4° | 109.5° |
| H24 | C33 | H25 | 109.5° | 109.5° |
| H24 | C33 | H26 | 109.5° | 109.4° |
| H25 | C33 | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | N6 | 179.5° | 179.8° |
| C1 | C2 | N9 | C10 | 176.5° | 180.0° |
| C2 | C1 | C5 | N17 | 52.3° | 92.2° |
| C2 | C1 | C5 | O18 | 129.1° | 87.8° |
| C2 | C1 | N6 | N8 | 0.1° | 0.0° |
| C2 | C1 | N6 | C26 | 179.6° | 180.0° |
| C1 | C2 | N9 | C7 | 172.3° | 180.0° |
| C1 | C2 | C10 | N8 | 0.6° | 0.2° |
| C1 | C2 | C10 | H1 | 179.5° | 180.0° |
| C1 | C2 | N9 | H14 | 7.7° | 0.1° |
| C5 | C1 | C2 | N9 | 2.9° | 0.0° |
| C5 | C1 | C2 | C10 | 180.0° | 180.0° |
| C1 | C5 | N17 | O18 | 178.6° | 180.0° |
| C5 | C1 | N6 | N8 | 179.7° | 179.9° |
| C5 | C1 | N6 | C26 | 0.0° | 0.2° |
| C1 | C5 | N17 | C30 | 178.9° | 175.0° |
| C1 | C5 | N17 | C31 | 0.2° | 5.0° |
| N6 | C1 | C2 | N9 | 177.5° | 179.8° |
| N6 | C1 | C2 | C10 | 0.4° | 0.2° |
| N6 | C1 | C5 | N17 | 127.1° | 88.0° |
| N6 | C1 | C5 | O18 | 51.5° | 92.0° |
| C1 | N6 | N8 | C26 | 179.7° | 179.9° |
| C1 | N6 | N8 | C10 | 0.3° | 0.2° |
| C1 | N6 | C26 | C32 | 72.3° | 85.7° |
| C1 | N6 | C26 | H10 | 48.2° | 154.3° |
| C1 | N6 | C26 | H11 | 167.1° | 34.3° |
| C2 | N9 | C7 | C3 | 176.8° | 180.0° |
| C2 | N9 | C7 | H14 | 180.0° | 179.9° |
| C2 | N9 | C7 | O19 | 2.5° | 0.1° |
| N9 | C2 | C10 | N8 | 177.5° | 179.7° |
| N9 | C2 | C10 | H1 | 2.5° | 0.0° |
| C2 | C10 | N8 | N6 | 0.5° | 0.3° |
| C10 | C2 | N9 | C7 | 4.2° | 0.0° |
| C2 | C10 | N8 | H1 | 180.0° | 179.8° |
| C10 | C2 | N9 | H14 | 175.9° | 180.0° |
| C11 | C3 | N4 | C7 | 176.5° | 179.9° |
| C11 | C3 | N4 | C12 | 1.8° | 0.6° |
| C11 | C3 | C7 | N9 | 160.7° | 176.3° |
| C11 | C3 | C7 | O19 | 18.6° | 3.6° |
| C3 | C11 | C22 | N14 | 178.8° | 179.7° |
| C3 | C11 | N14 | C23 | 159.4° | 79.3° |
| C3 | C11 | C22 | C24 | 0.2° | 0.3° |
| C3 | C11 | C22 | H7 | 179.8° | 179.8° |
| C3 | C11 | N14 | H15 | 20.7° | 100.8° |
| N4 | C3 | C7 | N9 | 15.8° | 3.7° |
| N4 | C3 | C7 | O19 | 164.9° | 176.4° |
| N4 | C3 | C11 | C22 | 1.6° | 0.0° |
| N4 | C3 | C11 | N14 | 179.5° | 179.7° |
| C3 | N4 | C12 | C24 | 0.4° | 0.8° |
| C3 | N4 | C12 | C13 | 178.7° | 180.0° |
| C7 | C3 | N4 | C12 | 178.2° | 179.5° |
| C3 | C7 | N9 | O19 | 179.3° | 179.9° |
| C7 | C3 | C11 | C22 | 178.0° | 179.9° |
| C7 | C3 | C11 | N14 | 3.1° | 0.2° |
| C3 | C7 | N9 | H14 | 3.1° | 0.1° |
| N4 | C12 | C24 | C13 | 179.0° | 179.2° |
| N4 | C12 | C13 | C16 | 27.5° | 95.0° |
| N4 | C12 | C13 | C15 | 41.4° | 163.6° |
| N4 | C12 | C24 | C22 | 1.1° | 0.5° |
| N4 | C12 | C13 | H2 | 174.3° | 50.6° |
| N4 | C12 | C24 | H8 | 179.0° | 179.4° |
| C5 | N17 | C30 | C31 | 179.2° | 180.0° |
| C5 | N17 | C30 | H16 | 180.0° | 90.0° |
| C5 | N17 | C30 | H17 | 60.0° | 150.0° |
| C5 | N17 | C30 | H18 | 60.0° | 30.0° |
| C5 | N17 | C31 | H19 | 180.0° | 93.7° |
| C5 | N17 | C31 | H20 | 60.0° | 146.3° |
| C5 | N17 | C31 | H21 | 60.0° | 26.2° |
| O18 | C5 | N17 | C30 | 0.3° | 5.1° |
| O18 | C5 | N17 | C31 | 178.9° | 175.0° |
| N8 | N6 | C26 | C32 | 107.3° | 94.3° |
| N6 | N8 | C10 | H1 | 179.5° | 180.0° |
| N8 | N6 | C26 | H10 | 132.1° | 25.7° |
| N8 | N6 | C26 | H11 | 13.2° | 145.7° |
| C26 | N6 | N8 | C10 | 180.0° | 179.8° |
| N6 | C26 | C32 | H10 | 120.5° | 120.0° |
| N6 | C26 | C32 | H11 | 120.5° | 120.0° |
| N6 | C26 | C32 | O29 | 93.3° | 175.1° |
| N6 | C26 | H10 | H11 | 118.3° | 120.0° |
| N6 | C26 | C32 | H22 | 146.1° | 55.1° |
| N6 | C26 | C32 | H23 | 27.2° | 64.9° |
| O19 | C7 | N9 | H14 | 177.6° | 180.0° |
| C11 | C22 | C24 | C12 | 1.1° | 0.1° |
| C22 | C11 | N14 | C23 | 19.4° | 100.4° |
| C11 | C22 | C24 | H7 | 180.0° | 179.9° |
| C11 | C22 | C24 | H8 | 178.9° | 180.0° |
| C22 | C11 | N14 | H15 | 160.5° | 79.5° |
| C11 | N14 | C23 | H15 | 180.0° | 179.9° |
| N14 | C11 | C22 | C24 | 179.0° | 180.0° |
| C11 | N14 | C23 | C27 | 159.7° | 174.7° |
| C11 | N14 | C23 | C28 | 19.6° | 5.1° |
| N14 | C11 | C22 | H7 | 1.0° | 0.1° |
| C24 | C12 | C13 | C16 | 151.6° | 84.2° |
| C24 | C12 | C13 | C15 | 139.5° | 15.6° |
| C12 | C24 | C22 | H8 | 180.0° | 179.9° |
| C24 | C12 | C13 | H2 | 4.8° | 130.2° |
| C12 | C24 | C22 | H7 | 178.9° | 180.0° |
| C12 | C13 | C16 | C15 | 106.5° | 107.5° |
| C12 | C13 | C16 | H2 | 147.0° | 144.9° |
| C12 | C13 | C15 | H2 | 144.4° | 145.1° |
| C13 | C12 | C24 | C22 | 179.9° | 179.7° |
| C12 | C13 | C15 | H3 | 141.3° | 145.1° |
| C12 | C13 | C15 | H4 | 0.3° | 0.1° |
| C12 | C13 | C16 | H5 | 3.0° | 0.0° |
| C12 | C13 | C16 | H6 | 144.1° | 145.0° |
| C13 | C12 | C24 | H8 | 0.1° | 0.2° |
| C16 | C13 | C15 | H2 | 106.4° | 107.5° |
| C13 | C16 | C15 | H5 | 109.4° | 107.5° |
| C13 | C16 | C15 | H6 | 109.5° | 107.5° |
| C16 | C13 | C15 | H3 | 109.5° | 107.5° |
| C16 | C13 | C15 | H4 | 109.5° | 107.5° |
| C13 | C16 | H5 | H6 | 144.8° | 145.7° |
| C13 | C15 | H3 | H4 | 144.7° | 145.6° |
| N14 | C23 | C28 | N20 | 178.8° | 179.7° |
| N14 | C23 | C27 | N21 | 178.3° | 179.7° |
| N14 | C23 | C27 | C28 | 179.4° | 179.8° |
| N14 | C23 | C27 | H12 | 1.7° | 0.2° |
| N14 | C23 | C28 | H13 | 1.2° | 0.2° |
| C16 | C15 | H3 | H4 | 144.7° | 145.7° |
| C15 | C16 | H5 | H6 | 144.8° | 145.7° |
| N17 | C30 | H16 | H17 | 120.0° | 120.0° |
| N17 | C30 | H16 | H18 | 120.0° | 120.0° |
| N17 | C30 | H17 | H18 | 120.0° | 120.0° |
| C30 | N17 | C31 | H19 | 0.8° | 86.3° |
| C30 | N17 | C31 | H20 | 119.2° | 33.7° |
| C30 | N17 | C31 | H21 | 120.8° | 153.8° |
| C31 | N17 | C30 | H16 | 0.8° | 90.0° |
| C31 | N17 | C30 | H17 | 120.8° | 30.0° |
| C31 | N17 | C30 | H18 | 119.2° | 150.0° |
| N17 | C31 | H19 | H20 | 120.0° | 120.0° |
| N17 | C31 | H19 | H21 | 120.0° | 120.0° |
| N17 | C31 | H20 | H21 | 120.0° | 120.1° |
| C28 | N20 | C25 | N21 | 0.1° | 0.0° |
| N20 | C28 | C23 | C27 | 0.6° | 0.0° |
| N20 | C28 | C23 | H13 | 180.0° | 180.0° |
| C28 | N20 | C25 | H9 | 179.9° | 180.0° |
| N20 | C25 | N21 | H9 | 180.0° | 180.0° |
| N20 | C25 | N21 | C27 | 0.4° | 0.0° |
| C25 | N20 | C28 | C23 | 0.0° | 0.0° |
| C25 | N20 | C28 | H13 | 180.0° | 180.0° |
| C25 | N21 | C27 | C23 | 1.0° | 0.0° |
| C25 | N21 | C27 | H12 | 179.0° | 180.0° |
| N21 | C27 | C23 | H12 | 180.0° | 179.9° |
| N21 | C27 | C23 | C28 | 1.1° | 0.0° |
| C27 | N21 | C25 | H9 | 179.6° | 180.0° |
| C27 | C23 | C28 | H13 | 179.4° | 180.0° |
| C27 | C23 | N14 | H15 | 20.2° | 5.4° |
| C28 | C23 | C27 | H12 | 178.9° | 180.0° |
| C28 | C23 | N14 | H15 | 160.4° | 174.8° |
| C26 | C32 | O29 | H22 | 120.5° | 120.0° |
| C26 | C32 | O29 | H23 | 120.5° | 120.0° |
| C26 | C32 | O29 | C33 | 100.6° | 180.0° |
| C32 | C26 | H10 | H11 | 118.4° | 120.0° |
| C26 | C32 | H22 | H23 | 118.4° | 120.0° |
| O29 | C32 | C26 | H10 | 27.2° | 64.9° |
| O29 | C32 | C26 | H11 | 146.1° | 55.1° |
| O29 | C32 | H22 | H23 | 118.4° | 120.0° |
| C32 | O29 | C33 | H24 | 180.0° | 180.0° |
| C32 | O29 | C33 | H25 | 60.0° | 59.9° |
| C32 | O29 | C33 | H26 | 60.0° | 60.1° |
| C33 | O29 | C32 | H22 | 20.0° | 60.0° |
| C33 | O29 | C32 | H23 | 138.9° | 60.1° |
| O29 | C33 | H24 | H25 | 120.0° | 120.1° |
| O29 | C33 | H24 | H26 | 120.0° | 120.0° |
| O29 | C33 | H25 | H26 | 119.9° | 120.0° |
| H2 | C13 | C15 | H3 | 3.1° | 0.1° |
| H2 | C13 | C15 | H4 | 144.1° | 145.0° |
| H2 | C13 | C16 | H5 | 144.0° | 145.0° |
| H2 | C13 | C16 | H6 | 2.9° | 0.0° |
| H3 | C15 | C16 | H5 | 141.1° | 145.1° |
| H3 | C15 | C16 | H6 | 0.0° | 0.0° |
| H4 | C15 | C16 | H5 | 0.1° | 0.0° |
| H4 | C15 | C16 | H6 | 141.0° | 145.1° |
| H7 | C22 | C24 | H8 | 1.1° | 0.1° |
| H10 | C26 | C32 | H22 | 93.3° | 175.1° |
| H10 | C26 | C32 | H23 | 147.7° | 55.1° |
| H11 | C26 | C32 | H22 | 25.6° | 64.9° |
| H11 | C26 | C32 | H23 | 93.3° | 175.1° |
| H16 | C30 | H17 | H18 | 120.0° | 120.0° |
| H19 | C31 | H20 | H21 | 120.0° | 119.9° |
| H24 | C33 | H25 | H26 | 120.0° | 119.9° |
