4EL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O35 | C33 | doub | 1.22Å | 1.26Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | N13 | sing | 1.46Å | 1.45Å | |
| C33 | C31 | sing | 1.48Å | 1.53Å | |
| C33 | O34 | sing | 1.35Å | 1.26Å | |
| C30 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| N13 | C14 | sing | 1.40Å | 1.45Å | |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C06 | sing | 1.49Å | 1.39Å | |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | N08 | sing | 1.32Å | 1.32Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| N08 | C03 | doub | 1.32Å | 1.32Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | S20 | sing | 1.76Å | 1.82Å | |
| C28 | C27 | sing | 1.51Å | 1.53Å | |
| N26 | C27 | doub | 1.29Å | 1.32Å | Aromatic |
| N26 | N25 | sing | 1.26Å | 1.36Å | Aromatic |
| C27 | S29 | sing | 1.76Å | 1.73Å | Aromatic |
| N25 | C24 | doub | 1.30Å | 1.32Å | Aromatic |
| S20 | O21 | doub | 1.42Å | 1.47Å | |
| S20 | N23 | sing | 1.66Å | 1.71Å | |
| S20 | O22 | doub | 1.42Å | 1.46Å | |
| S29 | C24 | sing | 1.77Å | 1.73Å | Aromatic |
| C24 | N23 | sing | 1.39Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C28 | H3 | sing | 1.09Å | 1.10Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| N23 | H18 | sing | 0.97Å | 1.00Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| C32 | H20 | sing | 1.08Å | 1.08Å | |
| O34 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O35 | C33 | C31 | 120.0° | 120.0° |
| O35 | C33 | O34 | 120.3° | 120.0° |
| C11 | C12 | N13 | 111.4° | 109.5° |
| C12 | C11 | C30 | 119.0° | 119.9° |
| C12 | C11 | C10 | 120.9° | 119.8° |
| C11 | C12 | H12 | 109.0° | 109.4° |
| C11 | C12 | H13 | 109.0° | 109.5° |
| C12 | N13 | C14 | 120.7° | 120.0° |
| N13 | C12 | H12 | 109.0° | 109.5° |
| N13 | C12 | H13 | 109.0° | 109.5° |
| C12 | N13 | H14 | 106.6° | 120.0° |
| C31 | C33 | O34 | 119.7° | 120.0° |
| C33 | C31 | C30 | 119.2° | 120.1° |
| C33 | C31 | C32 | 120.5° | 120.1° |
| C33 | O34 | H21 | 109.5° | 117.0° |
| C11 | C30 | C31 | 119.9° | 120.1° |
| C30 | C11 | C10 | 120.0° | 120.3° |
| C11 | C30 | H19 | 120.1° | 119.9° |
| C30 | C31 | C32 | 120.3° | 119.8° |
| C31 | C30 | H19 | 120.1° | 120.0° |
| C11 | C10 | C09 | 120.0° | 120.2° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C31 | C32 | C09 | 120.0° | 119.7° |
| C31 | C32 | H20 | 120.0° | 120.2° |
| N13 | C14 | C15 | 119.6° | 120.1° |
| N13 | C14 | C19 | 120.4° | 120.1° |
| C14 | N13 | H14 | 106.6° | 120.0° |
| C10 | C09 | C32 | 119.8° | 119.9° |
| C10 | C09 | C06 | 120.5° | 120.0° |
| C09 | C10 | H1 | 120.0° | 119.9° |
| C32 | C09 | C06 | 119.8° | 120.0° |
| C09 | C32 | H20 | 120.0° | 120.2° |
| C09 | C06 | C07 | 120.3° | 120.5° |
| C09 | C06 | C05 | 120.1° | 120.5° |
| C06 | C07 | N08 | 120.2° | 120.6° |
| C07 | C06 | C05 | 119.6° | 119.1° |
| C06 | C07 | H11 | 119.9° | 119.6° |
| C07 | N08 | C03 | 121.4° | 121.8° |
| N08 | C07 | H11 | 119.9° | 119.7° |
| C06 | C05 | C04 | 118.8° | 118.4° |
| C06 | C05 | H10 | 120.6° | 120.8° |
| N08 | C03 | C04 | 121.6° | 120.9° |
| N08 | C03 | O02 | 119.0° | 119.6° |
| C15 | C14 | C19 | 120.0° | 119.9° |
| C14 | C15 | C16 | 120.0° | 119.9° |
| C14 | C15 | H2 | 120.0° | 120.0° |
| C14 | C19 | C18 | 120.1° | 119.9° |
| C14 | C19 | H17 | 119.9° | 120.0° |
| C05 | C04 | C03 | 118.4° | 119.2° |
| C05 | C04 | H9 | 120.8° | 120.4° |
| C04 | C05 | H10 | 120.6° | 120.8° |
| C04 | C03 | O02 | 119.4° | 119.5° |
| C03 | C04 | H9 | 120.8° | 120.4° |
| C03 | O02 | C01 | 114.8° | 117.0° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C16 | C15 | H2 | 120.0° | 120.0° |
| C15 | C16 | H15 | 120.0° | 120.0° |
| O02 | C01 | H6 | 109.5° | 109.4° |
| O02 | C01 | H7 | 109.4° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.4° |
| C19 | C18 | C17 | 119.7° | 120.1° |
| C19 | C18 | H16 | 120.1° | 119.9° |
| C18 | C19 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.2° |
| C16 | C17 | S20 | 119.4° | 119.9° |
| C17 | C16 | H15 | 120.1° | 120.0° |
| C18 | C17 | S20 | 120.3° | 119.9° |
| C17 | C18 | H16 | 120.1° | 120.0° |
| C17 | S20 | O21 | 111.2° | 106.4° |
| C17 | S20 | N23 | 109.4° | 107.2° |
| C17 | S20 | O22 | 111.6° | 106.4° |
| C28 | C27 | N26 | 126.6° | 126.1° |
| C28 | C27 | S29 | 127.2° | 126.1° |
| C27 | C28 | H3 | 109.5° | 109.5° |
| C27 | C28 | H4 | 109.5° | 109.5° |
| C27 | C28 | H5 | 109.5° | 109.5° |
| C27 | N26 | N25 | 116.7° | 118.0° |
| N26 | C27 | S29 | 106.2° | 107.9° |
| N26 | N25 | C24 | 116.0° | 117.6° |
| C27 | S29 | C24 | 94.5° | 88.9° |
| N25 | C24 | S29 | 106.6° | 107.7° |
| N25 | C24 | N23 | 126.1° | 126.2° |
| O21 | S20 | N23 | 111.7° | 106.4° |
| O21 | S20 | O22 | 102.5° | 123.2° |
| N23 | S20 | O22 | 110.3° | 106.4° |
| S20 | N23 | C24 | 117.5° | 120.0° |
| S20 | N23 | H18 | 107.4° | 120.0° |
| S29 | C24 | N23 | 127.3° | 126.2° |
| C24 | N23 | H18 | 107.4° | 120.0° |
| H3 | C28 | H4 | 109.5° | 109.4° |
| H3 | C28 | H5 | 109.4° | 109.5° |
| H4 | C28 | H5 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O35 | C33 | C31 | O34 | 179.4° | 180.0° |
| O35 | C33 | C31 | C30 | 132.4° | 0.0° |
| O35 | C33 | C31 | C32 | 47.5° | 179.8° |
| O35 | C33 | O34 | H21 | 0.0° | 0.1° |
| C11 | C12 | N13 | H12 | 120.3° | 120.0° |
| C11 | C12 | N13 | H13 | 120.3° | 120.0° |
| C12 | C11 | C30 | C10 | 179.8° | 179.9° |
| C12 | C11 | C30 | C31 | 179.8° | 180.0° |
| C11 | C12 | N13 | C14 | 79.2° | 180.0° |
| C12 | C11 | C10 | C09 | 179.9° | 180.0° |
| C12 | C11 | C10 | H1 | 0.1° | 0.4° |
| C11 | C12 | H12 | H13 | 119.1° | 120.0° |
| C11 | C12 | N13 | H14 | 159.2° | 0.0° |
| C12 | C11 | C30 | H19 | 0.2° | 0.1° |
| N13 | C12 | C11 | C30 | 167.7° | 89.9° |
| N13 | C12 | C11 | C10 | 12.1° | 90.0° |
| C12 | N13 | C14 | H14 | 121.6° | 180.0° |
| C12 | N13 | C14 | C15 | 164.9° | 179.9° |
| C12 | N13 | C14 | C19 | 15.2° | 0.1° |
| N13 | C12 | H12 | H13 | 119.1° | 120.0° |
| C33 | C31 | C30 | C11 | 179.9° | 180.0° |
| C33 | C31 | C30 | C32 | 179.9° | 179.7° |
| C33 | C31 | C32 | C09 | 179.9° | 179.7° |
| C33 | C31 | C30 | H19 | 0.1° | 0.0° |
| C33 | C31 | C32 | H20 | 0.1° | 0.2° |
| C31 | C33 | O34 | H21 | 179.3° | 180.0° |
| O34 | C33 | C31 | C30 | 48.2° | 180.0° |
| O34 | C33 | C31 | C32 | 131.9° | 0.2° |
| C11 | C30 | C31 | H19 | 180.0° | 179.9° |
| C11 | C30 | C31 | C32 | 0.1° | 0.3° |
| C30 | C11 | C10 | C09 | 0.1° | 0.1° |
| C30 | C11 | C10 | H1 | 179.9° | 179.7° |
| C30 | C11 | C12 | H12 | 47.4° | 30.1° |
| C30 | C11 | C12 | H13 | 72.0° | 150.1° |
| C31 | C30 | C11 | C10 | 0.0° | 0.1° |
| C30 | C31 | C32 | C09 | 0.0° | 0.5° |
| C30 | C31 | C32 | H20 | 180.0° | 179.9° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C32 | 0.1° | 0.3° |
| C11 | C10 | C09 | C06 | 179.7° | 179.7° |
| C10 | C11 | C12 | H12 | 132.4° | 150.0° |
| C10 | C11 | C12 | H13 | 108.2° | 30.0° |
| C10 | C11 | C30 | H19 | 180.0° | 180.0° |
| C31 | C32 | C09 | C10 | 0.1° | 0.5° |
| C31 | C32 | C09 | H20 | 180.0° | 179.6° |
| C31 | C32 | C09 | C06 | 179.7° | 179.5° |
| C32 | C31 | C30 | H19 | 180.0° | 179.8° |
| N13 | C14 | C15 | C19 | 179.9° | 179.9° |
| N13 | C14 | C15 | C16 | 179.9° | 180.0° |
| N13 | C14 | C19 | C18 | 179.9° | 180.0° |
| N13 | C14 | C15 | H2 | 0.1° | 0.2° |
| C14 | N13 | C12 | H12 | 41.1° | 60.0° |
| C14 | N13 | C12 | H13 | 160.5° | 60.0° |
| N13 | C14 | C19 | H17 | 0.1° | 0.1° |
| C10 | C09 | C32 | C06 | 179.6° | 180.0° |
| C10 | C09 | C06 | C07 | 146.6° | 0.0° |
| C10 | C09 | C06 | C05 | 34.4° | 180.0° |
| C10 | C09 | C32 | H20 | 179.9° | 179.9° |
| C32 | C09 | C06 | C07 | 33.7° | 180.0° |
| C32 | C09 | C06 | C05 | 145.3° | 0.0° |
| C32 | C09 | C10 | H1 | 179.9° | 180.0° |
| C09 | C06 | C07 | C05 | 179.0° | 179.9° |
| C09 | C06 | C07 | N08 | 179.6° | 179.8° |
| C09 | C06 | C05 | C04 | 179.6° | 179.9° |
| C06 | C09 | C10 | H1 | 0.3° | 0.0° |
| C09 | C06 | C05 | H10 | 0.4° | 0.0° |
| C09 | C06 | C07 | H11 | 0.4° | 0.1° |
| C06 | C09 | C32 | H20 | 0.3° | 0.1° |
| C06 | C07 | N08 | H11 | 180.0° | 179.7° |
| C06 | C07 | N08 | C03 | 0.4° | 0.5° |
| C07 | C06 | C05 | C04 | 0.6° | 0.0° |
| C07 | C06 | C05 | H10 | 179.4° | 179.9° |
| N08 | C07 | C06 | C05 | 0.6° | 0.3° |
| C07 | N08 | C03 | C04 | 0.3° | 0.5° |
| C07 | N08 | C03 | O02 | 179.8° | 179.7° |
| C06 | C05 | C04 | H10 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.5° | 0.1° |
| C06 | C05 | C04 | H9 | 179.5° | 180.0° |
| C05 | C06 | C07 | H11 | 179.4° | 180.0° |
| N08 | C03 | C04 | C05 | 0.4° | 0.2° |
| N08 | C03 | C04 | O02 | 179.5° | 179.8° |
| N08 | C03 | O02 | C01 | 166.9° | 0.2° |
| N08 | C03 | C04 | H9 | 179.6° | 179.8° |
| C03 | N08 | C07 | H11 | 179.6° | 179.8° |
| C14 | C15 | C16 | H2 | 180.0° | 179.8° |
| C15 | C14 | C19 | C18 | 0.0° | 0.1° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | N13 | H14 | 43.3° | 0.1° |
| C14 | C15 | C16 | H15 | 179.9° | 179.8° |
| C15 | C14 | C19 | H17 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C19 | C18 | H17 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.1° | 0.2° |
| C19 | C14 | C15 | H2 | 179.9° | 179.7° |
| C19 | C14 | N13 | H14 | 136.7° | 180.0° |
| C14 | C19 | C18 | H16 | 179.9° | 179.7° |
| C05 | C04 | C03 | H9 | 180.0° | 179.9° |
| C05 | C04 | C03 | O02 | 179.9° | 179.9° |
| C04 | C03 | O02 | C01 | 13.7° | 180.0° |
| C03 | C04 | C05 | H10 | 179.5° | 180.0° |
| C03 | O02 | C01 | H6 | 180.0° | 60.0° |
| C03 | O02 | C01 | H7 | 60.0° | 60.0° |
| C03 | O02 | C01 | H8 | 60.0° | 180.0° |
| O02 | C03 | C04 | H9 | 0.1° | 0.0° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.4° |
| C15 | C16 | C17 | S20 | 179.9° | 179.9° |
| O02 | C01 | H6 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H8 | 120.0° | 119.9° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.4° |
| C19 | C18 | C17 | H16 | 180.0° | 179.9° |
| C19 | C18 | C17 | S20 | 179.9° | 179.9° |
| C16 | C17 | C18 | S20 | 179.8° | 179.6° |
| C16 | C17 | S20 | O21 | 65.2° | 156.5° |
| C16 | C17 | S20 | N23 | 58.7° | 89.9° |
| C16 | C17 | S20 | O22 | 179.0° | 23.5° |
| C17 | C16 | C15 | H2 | 179.9° | 179.9° |
| C16 | C17 | C18 | H16 | 179.9° | 179.5° |
| C18 | C17 | S20 | O21 | 115.1° | 23.0° |
| C18 | C17 | S20 | N23 | 121.1° | 90.5° |
| C18 | C17 | S20 | O22 | 1.3° | 156.0° |
| C18 | C17 | C16 | H15 | 179.8° | 179.5° |
| C17 | C18 | C19 | H17 | 179.9° | 179.8° |
| C17 | S20 | O21 | N23 | 122.6° | 114.1° |
| C17 | S20 | O21 | O22 | 119.4° | 123.0° |
| C17 | S20 | N23 | O22 | 123.1° | 113.5° |
| C17 | S20 | N23 | C24 | 43.2° | 65.0° |
| S20 | C17 | C16 | H15 | 0.1° | 0.1° |
| S20 | C17 | C18 | H16 | 0.1° | 0.0° |
| C17 | S20 | N23 | H18 | 164.4° | 115.0° |
| C28 | C27 | N26 | S29 | 179.9° | 179.7° |
| C28 | C27 | N26 | N25 | 179.9° | 180.0° |
| C28 | C27 | S29 | C24 | 179.8° | 179.9° |
| C27 | C28 | H3 | H4 | 120.0° | 120.0° |
| C27 | C28 | H3 | H5 | 120.0° | 120.1° |
| C27 | C28 | H4 | H5 | 120.0° | 120.0° |
| C27 | N26 | N25 | C24 | 0.1° | 0.0° |
| N26 | C27 | S29 | C24 | 0.1° | 0.3° |
| N26 | C27 | C28 | H3 | 0.0° | 90.0° |
| N26 | C27 | C28 | H4 | 120.0° | 150.0° |
| N26 | C27 | C28 | H5 | 120.0° | 30.0° |
| N25 | N26 | C27 | S29 | 0.1° | 0.3° |
| N26 | N25 | C24 | S29 | 0.2° | 0.3° |
| N26 | N25 | C24 | N23 | 179.9° | 180.0° |
| C27 | S29 | C24 | N25 | 0.2° | 0.3° |
| C27 | S29 | C24 | N23 | 179.9° | 179.9° |
| S29 | C27 | C28 | H3 | 179.9° | 89.7° |
| S29 | C27 | C28 | H4 | 60.1° | 30.3° |
| S29 | C27 | C28 | H5 | 59.9° | 150.3° |
| N25 | C24 | N23 | S20 | 20.3° | 0.0° |
| N25 | C24 | S29 | N23 | 179.9° | 179.8° |
| N25 | C24 | N23 | H18 | 100.8° | 179.9° |
| O21 | S20 | N23 | O22 | 113.3° | 133.0° |
| O21 | S20 | N23 | C24 | 166.8° | 48.5° |
| O21 | S20 | N23 | H18 | 72.0° | 131.4° |
| S20 | N23 | C24 | S29 | 159.7° | 179.7° |
| S20 | N23 | C24 | H18 | 121.1° | 179.9° |
| O22 | S20 | N23 | C24 | 79.9° | 178.5° |
| O22 | S20 | N23 | H18 | 41.3° | 1.5° |
| S29 | C24 | N23 | H18 | 79.1° | 0.2° |
| H2 | C15 | C16 | H15 | 0.1° | 0.0° |
| H3 | C28 | H4 | H5 | 120.0° | 120.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H9 | C04 | C05 | H10 | 0.5° | 0.1° |
| H12 | C12 | N13 | H14 | 80.5° | 120.0° |
| H13 | C12 | N13 | H14 | 38.9° | 120.0° |
| H16 | C18 | C19 | H17 | 0.1° | 0.3° |
