EFP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C1 | sing | 1.47Å | 1.45Å | |
| C45 | C1 | sing | 1.54Å | 1.54Å | |
| C1 | C32 | sing | 1.54Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C30 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C4 | doub | 1.35Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N29 | C6 | sing | 1.34Å | 1.38Å | Aromatic |
| N7 | C6 | sing | 1.40Å | 1.38Å | |
| N7 | C9 | sing | 1.35Å | 1.39Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | O28 | doub | 1.21Å | 1.24Å | |
| C13 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| O19 | C18 | sing | 1.36Å | 1.37Å | |
| C18 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | O19 | sing | 1.43Å | 1.43Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C24 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N29 | C30 | doub | 1.31Å | 1.32Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C35 | C32 | sing | 1.54Å | 1.57Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C45 | C35 | sing | 1.54Å | 1.57Å | |
| C35 | N37 | sing | 1.47Å | 1.49Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| N37 | C39 | sing | 1.35Å | 1.39Å | |
| N37 | HN37 | sing | 0.97Å | 1.00Å | |
| C39 | C40 | sing | 1.51Å | 1.52Å | |
| C39 | O44 | doub | 1.21Å | 1.24Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C1 | C45 | 119.7° | 113.7° |
| N3 | C1 | C32 | 110.7° | 113.6° |
| N3 | C1 | H1 | 97.5° | 112.8° |
| C1 | N3 | C30 | 127.0° | 126.4° |
| C1 | N3 | C4 | 123.7° | 126.4° |
| C45 | C1 | C32 | 89.4° | 87.1° |
| C45 | C1 | H1 | 116.6° | 113.6° |
| C1 | C45 | C35 | 86.7° | 87.1° |
| C1 | C45 | H45 | 117.9° | 113.7° |
| C1 | C45 | H45A | 117.9° | 113.6° |
| C32 | C1 | H1 | 124.8° | 113.7° |
| C1 | C32 | C35 | 86.6° | 87.1° |
| C1 | C32 | H32 | 118.0° | 113.7° |
| C1 | C32 | H32A | 117.9° | 113.6° |
| C30 | N3 | C4 | 109.3° | 107.3° |
| N3 | C30 | N29 | 110.1° | 108.8° |
| N3 | C30 | H30 | 124.9° | 125.6° |
| N3 | C4 | C6 | 104.2° | 106.7° |
| N3 | C4 | H4 | 127.9° | 126.6° |
| C6 | C4 | H4 | 127.9° | 126.6° |
| C4 | C6 | N29 | 109.4° | 107.9° |
| C4 | C6 | N7 | 128.0° | 126.1° |
| N29 | C6 | N7 | 122.2° | 126.0° |
| C6 | N29 | C30 | 106.9° | 109.3° |
| C6 | N7 | C9 | 129.1° | 120.0° |
| C6 | N7 | HN7 | 115.4° | 120.1° |
| C9 | N7 | HN7 | 115.5° | 119.9° |
| N7 | C9 | C10 | 113.8° | 120.0° |
| N7 | C9 | O28 | 129.6° | 120.0° |
| C10 | C9 | O28 | 116.5° | 120.0° |
| C9 | C10 | C13 | 110.4° | 109.4° |
| C9 | C10 | H10 | 109.2° | 109.4° |
| C9 | C10 | H10A | 109.2° | 109.5° |
| C13 | C10 | H10 | 109.2° | 109.4° |
| C13 | C10 | H10A | 109.2° | 109.5° |
| C10 | C13 | C14 | 116.1° | 119.9° |
| C10 | C13 | C26 | 123.6° | 120.0° |
| H10 | C10 | H10A | 109.8° | 109.5° |
| C14 | C13 | C26 | 120.3° | 120.1° |
| C13 | C14 | C16 | 121.0° | 120.0° |
| C13 | C14 | H14 | 119.5° | 120.0° |
| C13 | C26 | C24 | 118.3° | 120.1° |
| C13 | C26 | H26 | 120.9° | 120.0° |
| C16 | C14 | H14 | 119.5° | 120.0° |
| C14 | C16 | C18 | 119.5° | 120.0° |
| C14 | C16 | H16 | 120.2° | 120.0° |
| C18 | C16 | H16 | 120.2° | 120.0° |
| C16 | C18 | O19 | 121.9° | 120.0° |
| C16 | C18 | C24 | 119.7° | 119.9° |
| O19 | C18 | C24 | 118.5° | 120.1° |
| C18 | O19 | C20 | 114.7° | 116.9° |
| C18 | C24 | C26 | 121.2° | 119.9° |
| C18 | C24 | H24 | 119.4° | 120.1° |
| O19 | C20 | H20 | 109.5° | 109.5° |
| O19 | C20 | H20A | 109.5° | 109.5° |
| O19 | C20 | H20B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.4° |
| C26 | C24 | H24 | 119.4° | 120.0° |
| C24 | C26 | H26 | 120.8° | 120.0° |
| N29 | C30 | H30 | 125.0° | 125.6° |
| C35 | C32 | H32 | 118.0° | 113.6° |
| C35 | C32 | H32A | 118.0° | 113.7° |
| C32 | C35 | C45 | 87.6° | 87.1° |
| C32 | C35 | N37 | 110.5° | 113.6° |
| C32 | C35 | H35 | 122.6° | 113.7° |
| H32 | C32 | H32A | 99.8° | 112.8° |
| C45 | C35 | N37 | 111.4° | 113.6° |
| C45 | C35 | H35 | 121.7° | 113.7° |
| C35 | C45 | H45 | 117.9° | 113.6° |
| C35 | C45 | H45A | 117.9° | 113.6° |
| N37 | C35 | H35 | 102.8° | 112.8° |
| C35 | N37 | C39 | 117.6° | 120.0° |
| C35 | N37 | HN37 | 121.2° | 120.0° |
| C39 | N37 | HN37 | 121.2° | 120.0° |
| N37 | C39 | C40 | 114.1° | 120.0° |
| N37 | C39 | O44 | 122.4° | 120.0° |
| C40 | C39 | O44 | 123.4° | 120.0° |
| C39 | C40 | H40 | 109.5° | 109.5° |
| C39 | C40 | H40A | 109.4° | 109.4° |
| C39 | C40 | H40B | 109.5° | 109.5° |
| H40 | C40 | H40A | 109.5° | 109.5° |
| H40 | C40 | H40B | 109.5° | 109.5° |
| H40A | C40 | H40B | 109.5° | 109.4° |
| H45 | C45 | H45A | 99.9° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C1 | C45 | C32 | 113.6° | 114.6° |
| N3 | C1 | C45 | H1 | 117.1° | 130.8° |
| N3 | C1 | C32 | H1 | 115.7° | 130.8° |
| C1 | N3 | C30 | C4 | 179.8° | 179.7° |
| C1 | N3 | C4 | C6 | 177.6° | 180.0° |
| C1 | N3 | C4 | H4 | 2.4° | 0.0° |
| C1 | N3 | C30 | N29 | 178.9° | 179.8° |
| C1 | N3 | C30 | H30 | 1.1° | 0.3° |
| N3 | C1 | C32 | C35 | 145.2° | 89.2° |
| N3 | C1 | C32 | H32 | 25.2° | 25.4° |
| N3 | C1 | C32 | H32A | 94.8° | 156.1° |
| N3 | C1 | C45 | C35 | 137.2° | 89.1° |
| N3 | C1 | C45 | H45 | 102.8° | 156.3° |
| N3 | C1 | C45 | H45A | 17.2° | 25.4° |
| C45 | C1 | C32 | H1 | 122.6° | 114.5° |
| C45 | C1 | N3 | C30 | 135.5° | 178.7° |
| C45 | C1 | N3 | C4 | 44.3° | 1.0° |
| C1 | C45 | C35 | C32 | 23.2° | 25.4° |
| C45 | C1 | C32 | H32 | 96.5° | 140.0° |
| C45 | C1 | C32 | H32A | 143.5° | 89.2° |
| C1 | C45 | C35 | H45 | 120.0° | 114.6° |
| C1 | C45 | C35 | H45A | 120.0° | 114.5° |
| C1 | C45 | C35 | N37 | 134.2° | 89.1° |
| C1 | C45 | C35 | H35 | 104.3° | 140.0° |
| C1 | C45 | H45 | H45A | 129.0° | 131.3° |
| C32 | C1 | N3 | C30 | 122.9° | 83.8° |
| C32 | C1 | N3 | C4 | 57.3° | 96.6° |
| C1 | C32 | C35 | H32 | 120.0° | 114.6° |
| C1 | C32 | C35 | H32A | 120.0° | 114.6° |
| C1 | C32 | H32 | H32A | 129.1° | 131.2° |
| C1 | C32 | C35 | N37 | 135.1° | 89.1° |
| C1 | C32 | C35 | H35 | 103.6° | 140.0° |
| C32 | C1 | C45 | H45 | 143.5° | 89.1° |
| C32 | C1 | C45 | H45A | 96.5° | 139.9° |
| H1 | C1 | N3 | C30 | 8.9° | 47.5° |
| H1 | C1 | N3 | C4 | 170.9° | 132.2° |
| H1 | C1 | C32 | C35 | 99.1° | 140.0° |
| H1 | C1 | C32 | H32 | 140.9° | 105.5° |
| H1 | C1 | C32 | H32A | 20.9° | 25.3° |
| H1 | C1 | C45 | C35 | 105.8° | 140.0° |
| H1 | C1 | C45 | H45 | 14.2° | 25.5° |
| H1 | C1 | C45 | H45A | 134.2° | 105.5° |
| C30 | N3 | C4 | C6 | 2.2° | 0.3° |
| C30 | N3 | C4 | H4 | 177.7° | 179.7° |
| N3 | C30 | N29 | C6 | 0.9° | 0.5° |
| N3 | C30 | N29 | H30 | 180.0° | 179.6° |
| N3 | C4 | C6 | H4 | 180.0° | 180.0° |
| N3 | C4 | C6 | N29 | 2.8° | 0.0° |
| N3 | C4 | C6 | N7 | 175.5° | 180.0° |
| C4 | N3 | C30 | N29 | 0.9° | 0.4° |
| C4 | N3 | C30 | H30 | 179.1° | 180.0° |
| C4 | C6 | N29 | N7 | 173.3° | 180.0° |
| C4 | C6 | N7 | C9 | 2.5° | 0.1° |
| C4 | C6 | N7 | HN7 | 177.6° | 180.0° |
| C4 | C6 | N29 | C30 | 2.3° | 0.3° |
| H4 | C4 | C6 | N29 | 177.2° | 180.0° |
| H4 | C4 | C6 | N7 | 4.4° | 0.0° |
| N29 | C6 | N7 | C9 | 174.4° | 179.9° |
| N29 | C6 | N7 | HN7 | 5.6° | 0.0° |
| C6 | N29 | C30 | H30 | 179.1° | 180.0° |
| C6 | N7 | C9 | HN7 | 180.0° | 179.9° |
| C6 | N7 | C9 | C10 | 176.1° | 180.0° |
| C6 | N7 | C9 | O28 | 4.9° | 0.1° |
| N7 | C6 | N29 | C30 | 175.6° | 179.7° |
| N7 | C9 | C10 | O28 | 179.1° | 180.0° |
| N7 | C9 | C10 | C13 | 108.3° | 180.0° |
| N7 | C9 | C10 | H10 | 11.7° | 60.1° |
| N7 | C9 | C10 | H10A | 131.7° | 59.9° |
| HN7 | N7 | C9 | C10 | 3.9° | 0.1° |
| HN7 | N7 | C9 | O28 | 175.1° | 180.0° |
| C9 | C10 | C13 | H10 | 120.0° | 119.9° |
| C9 | C10 | C13 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10A | 119.6° | 120.0° |
| C9 | C10 | C13 | C14 | 98.8° | 89.8° |
| C9 | C10 | C13 | C26 | 79.9° | 90.0° |
| O28 | C9 | C10 | C13 | 70.8° | 0.0° |
| O28 | C9 | C10 | H10 | 169.2° | 120.0° |
| O28 | C9 | C10 | H10A | 49.2° | 120.0° |
| C13 | C10 | H10 | H10A | 119.6° | 120.1° |
| C10 | C13 | C14 | C26 | 178.7° | 179.8° |
| C10 | C13 | C14 | C16 | 178.2° | 179.9° |
| C10 | C13 | C14 | H14 | 1.7° | 0.1° |
| C10 | C13 | C26 | C24 | 179.5° | 179.7° |
| C10 | C13 | C26 | H26 | 0.5° | 0.0° |
| H10 | C10 | C13 | C14 | 21.2° | 150.3° |
| H10 | C10 | C13 | C26 | 160.1° | 29.9° |
| H10A | C10 | C13 | C14 | 141.2° | 30.2° |
| H10A | C10 | C13 | C26 | 40.1° | 150.0° |
| C13 | C14 | C16 | H14 | 180.0° | 180.0° |
| C13 | C14 | C16 | C18 | 0.9° | 0.0° |
| C13 | C14 | C16 | H16 | 179.1° | 180.0° |
| C14 | C13 | C26 | C24 | 0.9° | 0.5° |
| C14 | C13 | C26 | H26 | 179.1° | 179.8° |
| C26 | C13 | C14 | C16 | 0.5° | 0.2° |
| C26 | C13 | C14 | H14 | 179.5° | 179.7° |
| C13 | C26 | C24 | C18 | 1.9° | 0.5° |
| C13 | C26 | C24 | H26 | 180.0° | 179.7° |
| C13 | C26 | C24 | H24 | 178.1° | 179.7° |
| C14 | C16 | C18 | H16 | 180.0° | 180.0° |
| C14 | C16 | C18 | O19 | 179.5° | 180.0° |
| C14 | C16 | C18 | C24 | 0.1° | 0.0° |
| H14 | C14 | C16 | C18 | 179.1° | 180.0° |
| H14 | C14 | C16 | H16 | 0.9° | 0.0° |
| C16 | C18 | O19 | C24 | 179.4° | 180.0° |
| C16 | C18 | O19 | C20 | 65.3° | 180.0° |
| C16 | C18 | C24 | C26 | 1.5° | 0.2° |
| C16 | C18 | C24 | H24 | 178.5° | 180.0° |
| H16 | C16 | C18 | O19 | 0.5° | 0.0° |
| H16 | C16 | C18 | C24 | 179.9° | 180.0° |
| C18 | O19 | C20 | H20 | 180.0° | 60.0° |
| C18 | O19 | C20 | H20A | 60.0° | 60.1° |
| C18 | O19 | C20 | H20B | 60.0° | 180.0° |
| O19 | C18 | C24 | C26 | 179.0° | 179.8° |
| O19 | C18 | C24 | H24 | 1.0° | 0.0° |
| C24 | C18 | O19 | C20 | 114.1° | 0.0° |
| C18 | C24 | C26 | H24 | 180.0° | 179.8° |
| C18 | C24 | C26 | H26 | 178.1° | 179.8° |
| O19 | C20 | H20 | H20A | 120.0° | 120.1° |
| O19 | C20 | H20 | H20B | 120.0° | 120.0° |
| O19 | C20 | H20A | H20B | 120.0° | 120.0° |
| H20 | C20 | H20A | H20B | 120.0° | 119.9° |
| H24 | C24 | C26 | H26 | 1.9° | 0.0° |
| C35 | C32 | H32 | H32A | 129.1° | 131.3° |
| C32 | C35 | C45 | N37 | 111.1° | 114.6° |
| C32 | C35 | C45 | H35 | 127.4° | 114.6° |
| C32 | C35 | N37 | H35 | 132.4° | 131.3° |
| C32 | C35 | N37 | C39 | 111.7° | 161.3° |
| C32 | C35 | N37 | HN37 | 68.3° | 18.7° |
| C32 | C35 | C45 | H45 | 143.1° | 89.2° |
| C32 | C35 | C45 | H45A | 96.8° | 140.0° |
| H32 | C32 | C35 | C45 | 96.9° | 140.0° |
| H32 | C32 | C35 | N37 | 15.1° | 25.5° |
| H32 | C32 | C35 | H35 | 136.4° | 105.4° |
| H32A | C32 | C35 | C45 | 143.1° | 89.1° |
| H32A | C32 | C35 | N37 | 104.9° | 156.3° |
| H32A | C32 | C35 | H35 | 16.4° | 25.5° |
| C45 | C35 | N37 | H35 | 132.0° | 131.2° |
| C45 | C35 | N37 | C39 | 152.7° | 101.2° |
| C45 | C35 | N37 | HN37 | 27.4° | 78.8° |
| C35 | C45 | H45 | H45A | 129.0° | 131.2° |
| C35 | N37 | C39 | HN37 | 180.0° | 180.0° |
| C35 | N37 | C39 | C40 | 165.2° | 180.0° |
| C35 | N37 | C39 | O44 | 17.0° | 0.0° |
| N37 | C35 | C45 | H45 | 105.8° | 156.3° |
| N37 | C35 | C45 | H45A | 14.2° | 25.4° |
| H35 | C35 | N37 | C39 | 20.7° | 30.0° |
| H35 | C35 | N37 | HN37 | 159.3° | 150.0° |
| H35 | C35 | C45 | H45 | 15.7° | 25.4° |
| H35 | C35 | C45 | H45A | 135.7° | 105.4° |
| N37 | C39 | C40 | O44 | 177.8° | 180.0° |
| N37 | C39 | C40 | H40 | 177.8° | 0.0° |
| N37 | C39 | C40 | H40A | 62.2° | 120.1° |
| N37 | C39 | C40 | H40B | 57.8° | 120.0° |
| HN37 | N37 | C39 | C40 | 14.9° | 0.0° |
| HN37 | N37 | C39 | O44 | 163.0° | 180.0° |
| C39 | C40 | H40 | H40A | 120.0° | 120.0° |
| C39 | C40 | H40 | H40B | 120.0° | 120.1° |
| C39 | C40 | H40A | H40B | 120.0° | 120.0° |
| O44 | C39 | C40 | H40 | 0.0° | 180.0° |
| O44 | C39 | C40 | H40A | 120.0° | 60.0° |
| O44 | C39 | C40 | H40B | 120.0° | 60.0° |
| H40 | C40 | H40A | H40B | 120.0° | 120.0° |
