I0E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| O22 | C21 | doub | 1.21Å | 1.25Å | |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C19 | C21 | sing | 1.51Å | 1.57Å | |
| C26 | C25 | sing | 1.53Å | 1.55Å | |
| C12 | O11 | sing | 1.36Å | 1.40Å | |
| C21 | O23 | sing | 1.34Å | 1.26Å | |
| C25 | C24 | sing | 1.51Å | 1.51Å | |
| O11 | C10 | sing | 1.43Å | 1.45Å | |
| N27 | C24 | doub | 1.33Å | 1.34Å | Aromatic |
| N27 | C02 | sing | 1.32Å | 1.33Å | Aromatic |
| C24 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| N01 | C02 | sing | 1.39Å | 1.35Å | |
| C02 | N03 | doub | 1.33Å | 1.34Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C08 | O07 | sing | 1.43Å | 1.47Å | |
| C06 | O07 | sing | 1.36Å | 1.39Å | |
| C06 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.32Å | Aromatic |
| C04 | N05 | sing | 1.39Å | 1.35Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| N01 | H22 | sing | 0.97Å | 1.00Å | |
| N01 | H23 | sing | 0.97Å | 1.00Å | |
| N05 | H24 | sing | 0.97Å | 1.00Å | |
| N05 | H25 | sing | 0.97Å | 1.00Å | |
| O23 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.7° | 120.1° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C16 | C15 | H4 | 119.7° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C15 | C14 | C13 | 119.3° | 120.1° |
| C14 | C15 | H4 | 119.7° | 119.9° |
| C15 | C14 | H15 | 120.3° | 120.0° |
| C16 | C17 | C12 | 118.1° | 120.0° |
| C16 | C17 | C18 | 122.4° | 120.0° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C14 | C13 | C12 | 120.0° | 119.9° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C13 | C14 | H15 | 120.3° | 119.9° |
| C12 | C17 | C18 | 119.5° | 120.0° |
| C17 | C12 | C13 | 121.3° | 119.9° |
| C17 | C12 | O11 | 119.3° | 120.0° |
| C17 | C18 | C19 | 114.2° | 109.5° |
| C17 | C18 | H17 | 108.3° | 109.5° |
| C17 | C18 | H18 | 108.2° | 109.5° |
| O22 | C21 | C19 | 113.3° | 120.0° |
| O22 | C21 | O23 | 129.3° | 120.0° |
| C13 | C12 | O11 | 119.4° | 120.0° |
| C12 | C13 | H3 | 120.0° | 120.1° |
| C20 | C19 | C18 | 108.6° | 109.4° |
| C20 | C19 | C21 | 108.2° | 109.5° |
| C19 | C20 | H5 | 109.5° | 109.5° |
| C19 | C20 | H6 | 109.5° | 109.5° |
| C19 | C20 | H7 | 109.5° | 109.4° |
| C20 | C19 | H19 | 110.5° | 109.5° |
| C18 | C19 | C21 | 108.9° | 109.5° |
| C19 | C18 | H17 | 108.3° | 109.4° |
| C19 | C18 | H18 | 108.3° | 109.5° |
| C18 | C19 | H19 | 110.4° | 109.5° |
| C19 | C21 | O23 | 117.4° | 120.0° |
| C21 | C19 | H19 | 110.1° | 109.5° |
| C26 | C25 | C24 | 111.7° | 109.5° |
| C25 | C26 | H8 | 109.5° | 109.5° |
| C25 | C26 | H9 | 109.5° | 109.4° |
| C25 | C26 | H10 | 109.5° | 109.5° |
| C26 | C25 | H20 | 108.9° | 109.5° |
| C26 | C25 | H21 | 108.9° | 109.5° |
| C12 | O11 | C10 | 118.3° | 117.0° |
| C21 | O23 | H26 | 109.5° | 117.0° |
| C25 | C24 | N27 | 116.4° | 120.4° |
| C25 | C24 | C06 | 123.0° | 120.4° |
| C24 | C25 | H20 | 108.9° | 109.5° |
| C24 | C25 | H21 | 108.9° | 109.4° |
| O11 | C10 | C09 | 105.0° | 109.5° |
| O11 | C10 | H1 | 110.6° | 109.4° |
| O11 | C10 | H2 | 110.6° | 109.5° |
| C24 | N27 | C02 | 118.2° | 121.0° |
| N27 | C24 | C06 | 120.7° | 119.2° |
| N27 | C02 | N01 | 117.6° | 119.1° |
| N27 | C02 | N03 | 125.0° | 121.7° |
| C24 | C06 | O07 | 123.8° | 120.8° |
| C24 | C06 | C04 | 117.6° | 118.4° |
| C10 | C09 | C08 | 109.3° | 109.4° |
| C09 | C10 | H1 | 110.6° | 109.5° |
| C09 | C10 | H2 | 110.6° | 109.5° |
| C10 | C09 | H13 | 109.5° | 109.4° |
| C10 | C09 | H14 | 109.5° | 109.5° |
| N01 | C02 | N03 | 117.4° | 119.1° |
| C02 | N01 | H22 | 109.5° | 120.0° |
| C02 | N01 | H23 | 109.4° | 120.0° |
| C02 | N03 | C04 | 117.2° | 120.7° |
| C09 | C08 | O07 | 110.3° | 109.4° |
| C09 | C08 | H11 | 109.3° | 109.5° |
| C09 | C08 | H12 | 109.3° | 109.5° |
| C08 | C09 | H13 | 109.5° | 109.5° |
| C08 | C09 | H14 | 109.5° | 109.5° |
| C08 | O07 | C06 | 111.7° | 117.0° |
| O07 | C08 | H11 | 109.3° | 109.4° |
| O07 | C08 | H12 | 109.3° | 109.5° |
| O07 | C06 | C04 | 118.6° | 120.8° |
| C06 | C04 | N03 | 121.2° | 119.0° |
| C06 | C04 | N05 | 120.8° | 120.5° |
| N03 | C04 | N05 | 118.1° | 120.5° |
| C04 | N05 | H24 | 109.5° | 120.0° |
| C04 | N05 | H25 | 109.5° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.4° | 109.5° |
| H5 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H8 | C26 | H9 | 109.4° | 109.4° |
| H8 | C26 | H10 | 109.5° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H11 | C08 | H12 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H20 | C25 | H21 | 109.5° | 109.5° |
| H22 | N01 | H23 | 109.5° | 120.0° |
| H24 | N05 | H25 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H4 | 180.0° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C16 | C17 | C12 | 0.1° | 0.5° |
| C15 | C16 | C17 | C18 | 179.7° | 180.0° |
| C16 | C15 | C14 | H15 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.2° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C15 | C14 | C13 | H3 | 179.7° | 179.7° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C16 | C17 | C12 | C18 | 179.8° | 179.5° |
| C16 | C17 | C12 | C13 | 0.1° | 0.5° |
| C16 | C17 | C18 | C19 | 77.6° | 94.5° |
| C16 | C17 | C12 | O11 | 179.9° | 179.5° |
| C17 | C16 | C15 | H4 | 179.9° | 180.0° |
| C16 | C17 | C18 | H17 | 43.1° | 25.5° |
| C16 | C17 | C18 | H18 | 161.7° | 145.5° |
| C14 | C13 | C12 | C17 | 0.2° | 0.2° |
| C14 | C13 | C12 | H3 | 180.0° | 179.8° |
| C14 | C13 | C12 | O11 | 180.0° | 179.8° |
| C13 | C14 | C15 | H4 | 179.8° | 179.7° |
| C17 | C12 | C13 | O11 | 179.7° | 179.9° |
| C12 | C17 | C18 | C19 | 102.1° | 85.0° |
| C17 | C12 | O11 | C10 | 164.8° | 180.0° |
| C17 | C12 | C13 | H3 | 179.8° | 180.0° |
| C12 | C17 | C16 | H16 | 179.9° | 179.8° |
| C12 | C17 | C18 | H17 | 137.2° | 155.0° |
| C12 | C17 | C18 | H18 | 18.6° | 35.0° |
| C18 | C17 | C12 | C13 | 179.7° | 180.0° |
| C17 | C18 | C19 | C20 | 66.7° | 65.0° |
| C17 | C18 | C19 | H17 | 120.7° | 120.0° |
| C17 | C18 | C19 | H18 | 120.7° | 120.1° |
| C17 | C18 | C19 | C21 | 175.7° | 175.0° |
| C18 | C17 | C12 | O11 | 0.1° | 0.1° |
| C18 | C17 | C16 | H16 | 0.3° | 0.2° |
| C17 | C18 | H17 | H18 | 117.8° | 120.0° |
| C17 | C18 | C19 | H19 | 54.6° | 55.0° |
| O22 | C21 | C19 | C20 | 103.5° | 120.0° |
| O22 | C21 | C19 | C18 | 138.6° | 0.0° |
| O22 | C21 | C19 | O23 | 179.8° | 180.0° |
| O22 | C21 | C19 | H19 | 17.4° | 120.0° |
| O22 | C21 | O23 | H26 | 0.0° | 0.0° |
| C13 | C12 | O11 | C10 | 15.5° | 0.1° |
| C12 | C13 | C14 | H15 | 179.7° | 180.0° |
| C20 | C19 | C18 | C21 | 117.6° | 120.0° |
| C20 | C19 | C18 | H19 | 121.3° | 120.0° |
| C20 | C19 | C21 | H19 | 120.9° | 120.0° |
| C20 | C19 | C21 | O23 | 76.3° | 60.0° |
| C19 | C20 | H5 | H6 | 120.0° | 120.1° |
| C19 | C20 | H5 | H7 | 120.0° | 119.9° |
| C19 | C20 | H6 | H7 | 120.0° | 119.9° |
| C20 | C19 | C18 | H17 | 172.6° | 175.0° |
| C20 | C19 | C18 | H18 | 54.0° | 55.1° |
| C18 | C19 | C21 | H19 | 121.2° | 120.0° |
| C18 | C19 | C21 | O23 | 41.6° | 180.0° |
| C18 | C19 | C20 | H5 | 180.0° | 60.1° |
| C18 | C19 | C20 | H6 | 60.0° | 60.0° |
| C18 | C19 | C20 | H7 | 60.0° | 179.9° |
| C19 | C18 | H17 | H18 | 117.8° | 119.9° |
| C21 | C19 | C20 | H5 | 62.0° | 59.9° |
| C21 | C19 | C20 | H6 | 58.0° | 180.0° |
| C21 | C19 | C20 | H7 | 178.0° | 60.0° |
| C21 | C19 | C18 | H17 | 55.0° | 55.0° |
| C21 | C19 | C18 | H18 | 63.6° | 64.9° |
| C19 | C21 | O23 | H26 | 179.8° | 180.0° |
| C26 | C25 | C24 | H20 | 120.3° | 120.0° |
| C26 | C25 | C24 | H21 | 120.4° | 120.0° |
| C26 | C25 | C24 | N27 | 63.0° | 89.7° |
| C26 | C25 | C24 | C06 | 117.9° | 90.0° |
| C25 | C26 | H8 | H9 | 120.0° | 120.0° |
| C25 | C26 | H8 | H10 | 120.0° | 120.0° |
| C25 | C26 | H9 | H10 | 120.0° | 120.0° |
| C26 | C25 | H20 | H21 | 119.0° | 120.0° |
| C12 | O11 | C10 | C09 | 161.0° | 180.0° |
| C12 | O11 | C10 | H1 | 79.8° | 60.1° |
| C12 | O11 | C10 | H2 | 41.6° | 59.9° |
| O11 | C12 | C13 | H3 | 0.0° | 0.0° |
| O23 | C21 | C19 | H19 | 162.8° | 60.0° |
| C25 | C24 | N27 | C06 | 179.1° | 179.7° |
| C25 | C24 | N27 | C02 | 179.5° | 179.7° |
| C25 | C24 | C06 | O07 | 1.5° | 0.0° |
| C25 | C24 | C06 | C04 | 179.8° | 180.0° |
| C24 | C25 | C26 | H8 | 180.0° | 59.9° |
| C24 | C25 | C26 | H9 | 60.0° | 60.0° |
| C24 | C25 | C26 | H10 | 60.0° | 180.0° |
| C24 | C25 | H20 | H21 | 119.0° | 119.9° |
| O11 | C10 | C09 | H1 | 119.3° | 120.0° |
| O11 | C10 | C09 | H2 | 119.3° | 120.0° |
| O11 | C10 | C09 | C08 | 80.9° | 180.0° |
| O11 | C10 | H1 | H2 | 122.0° | 120.0° |
| O11 | C10 | C09 | H13 | 39.1° | 60.0° |
| O11 | C10 | C09 | H14 | 159.1° | 60.0° |
| C24 | N27 | C02 | N01 | 179.5° | 179.7° |
| C24 | N27 | C02 | N03 | 0.2° | 0.0° |
| N27 | C24 | C06 | O07 | 179.5° | 179.7° |
| N27 | C24 | C06 | C04 | 0.7° | 0.3° |
| N27 | C24 | C25 | H20 | 57.3° | 30.3° |
| N27 | C24 | C25 | H21 | 176.6° | 150.3° |
| C02 | N27 | C24 | C06 | 0.3° | 0.0° |
| N27 | C02 | N01 | N03 | 179.7° | 179.7° |
| N27 | C02 | N03 | C04 | 0.5° | 0.3° |
| N27 | C02 | N01 | H22 | 0.0° | 179.7° |
| N27 | C02 | N01 | H23 | 120.0° | 0.3° |
| C24 | C06 | O07 | C08 | 82.2° | 89.9° |
| C24 | C06 | O07 | C04 | 178.7° | 180.0° |
| C24 | C06 | C04 | N03 | 1.1° | 0.6° |
| C24 | C06 | C04 | N05 | 179.9° | 180.0° |
| C06 | C24 | C25 | H20 | 121.8° | 150.0° |
| C06 | C24 | C25 | H21 | 2.5° | 30.0° |
| C10 | C09 | C08 | H13 | 120.0° | 119.9° |
| C10 | C09 | C08 | H14 | 119.9° | 120.0° |
| C10 | C09 | C08 | O07 | 164.2° | 180.0° |
| C09 | C10 | H1 | H2 | 122.1° | 120.0° |
| C10 | C09 | C08 | H11 | 75.7° | 60.1° |
| C10 | C09 | C08 | H12 | 44.1° | 60.0° |
| C10 | C09 | H13 | H14 | 120.0° | 120.0° |
| N01 | C02 | N03 | C04 | 179.1° | 180.0° |
| C02 | N01 | H22 | H23 | 120.0° | 180.0° |
| C02 | N03 | C04 | C06 | 1.0° | 0.6° |
| C02 | N03 | C04 | N05 | 180.0° | 180.0° |
| N03 | C02 | N01 | H22 | 179.7° | 0.0° |
| N03 | C02 | N01 | H23 | 60.3° | 180.0° |
| C09 | C08 | O07 | H11 | 120.1° | 120.0° |
| C09 | C08 | O07 | H12 | 120.1° | 120.0° |
| C09 | C08 | O07 | C06 | 165.0° | 180.0° |
| C08 | C09 | C10 | H1 | 159.8° | 60.0° |
| C08 | C09 | C10 | H2 | 38.4° | 60.0° |
| C09 | C08 | H11 | H12 | 119.6° | 120.0° |
| C08 | C09 | H13 | H14 | 120.1° | 120.1° |
| C08 | O07 | C06 | C04 | 96.5° | 90.0° |
| O07 | C08 | H11 | H12 | 119.7° | 120.0° |
| O07 | C08 | C09 | H13 | 44.2° | 60.1° |
| O07 | C08 | C09 | H14 | 75.9° | 60.0° |
| O07 | C06 | C04 | N03 | 179.9° | 179.4° |
| O07 | C06 | C04 | N05 | 1.1° | 0.0° |
| C06 | O07 | C08 | H11 | 44.9° | 60.1° |
| C06 | O07 | C08 | H12 | 74.9° | 60.0° |
| C06 | C04 | N03 | N05 | 179.1° | 179.4° |
| C06 | C04 | N05 | H24 | 179.1° | 0.0° |
| C06 | C04 | N05 | H25 | 59.1° | 180.0° |
| N03 | C04 | N05 | H24 | 0.0° | 179.4° |
| N03 | C04 | N05 | H25 | 120.0° | 0.6° |
| C04 | N05 | H24 | H25 | 120.0° | 180.0° |
| H1 | C10 | C09 | H13 | 80.2° | 60.0° |
| H1 | C10 | C09 | H14 | 39.8° | 179.9° |
| H2 | C10 | C09 | H13 | 158.4° | 180.0° |
| H2 | C10 | C09 | H14 | 81.6° | 60.0° |
| H3 | C13 | C14 | H15 | 0.3° | 0.2° |
| H4 | C15 | C14 | H15 | 0.2° | 0.2° |
| H4 | C15 | C16 | H16 | 0.1° | 0.3° |
| H5 | C20 | H6 | H7 | 120.0° | 120.0° |
| H5 | C20 | C19 | H19 | 58.7° | 180.0° |
| H6 | C20 | C19 | H19 | 178.7° | 59.9° |
| H7 | C20 | C19 | H19 | 61.3° | 60.0° |
| H8 | C26 | H9 | H10 | 120.0° | 120.0° |
| H8 | C26 | C25 | H20 | 59.7° | 179.9° |
| H8 | C26 | C25 | H21 | 59.7° | 60.0° |
| H9 | C26 | C25 | H20 | 60.3° | 60.0° |
| H9 | C26 | C25 | H21 | 179.7° | 180.0° |
| H10 | C26 | C25 | H20 | 179.7° | 60.0° |
| H10 | C26 | C25 | H21 | 60.3° | 60.0° |
| H11 | C08 | C09 | H13 | 164.3° | 180.0° |
| H11 | C08 | C09 | H14 | 44.3° | 60.0° |
| H12 | C08 | C09 | H13 | 75.9° | 59.9° |
| H12 | C08 | C09 | H14 | 164.0° | 180.0° |
| H17 | C18 | C19 | H19 | 66.1° | 65.0° |
| H18 | C18 | C19 | H19 | 175.3° | 175.0° |
