LNJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N21 | C02 | sing | 1.39Å | 1.45Å | |
| C02 | S03 | sing | 1.76Å | 1.69Å | Aromatic |
| C02 | N01 | doub | 1.30Å | 1.34Å | Aromatic |
| S03 | C04 | sing | 1.76Å | 1.69Å | Aromatic |
| N01 | C05 | sing | 1.33Å | 1.37Å | Aromatic |
| C05 | C04 | doub | 1.34Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.53Å | |
| O19 | C20 | sing | 1.43Å | 1.40Å | |
| O19 | C16 | sing | 1.36Å | 1.40Å | |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | sing | 1.51Å | 1.55Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N21 | H15 | sing | 0.97Å | 1.00Å | |
| N21 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N21 | C02 | S03 | 126.9° | 125.3° |
| N21 | C02 | N01 | 126.8° | 125.3° |
| C02 | N21 | H15 | 109.5° | 120.0° |
| C02 | N21 | H16 | 109.5° | 120.0° |
| S03 | C02 | N01 | 106.3° | 109.4° |
| C02 | S03 | C04 | 97.8° | 90.1° |
| C02 | N01 | C05 | 116.9° | 116.9° |
| S03 | C04 | C05 | 104.8° | 108.3° |
| S03 | C04 | H11 | 127.6° | 125.8° |
| N01 | C05 | C04 | 114.3° | 115.3° |
| N01 | C05 | C06 | 122.9° | 122.4° |
| C04 | C05 | C06 | 122.9° | 122.3° |
| C05 | C04 | H11 | 127.6° | 125.9° |
| C05 | C06 | C07 | 120.0° | 120.1° |
| C05 | C06 | C11 | 120.0° | 120.1° |
| C20 | O19 | C16 | 113.9° | 117.0° |
| O19 | C20 | H8 | 109.5° | 109.4° |
| O19 | C20 | H9 | 109.5° | 109.4° |
| O19 | C20 | H10 | 109.5° | 109.4° |
| O19 | C16 | C17 | 120.3° | 120.0° |
| O19 | C16 | C15 | 120.3° | 120.1° |
| C06 | C07 | C08 | 120.0° | 119.8° |
| C07 | C06 | C11 | 119.9° | 119.8° |
| C06 | C07 | H12 | 120.0° | 120.1° |
| C07 | C08 | C09 | 120.0° | 120.2° |
| C08 | C07 | H12 | 120.0° | 120.0° |
| C07 | C08 | H13 | 120.0° | 119.9° |
| C06 | C11 | C10 | 120.0° | 119.9° |
| C06 | C11 | H2 | 120.0° | 120.1° |
| C17 | C16 | C15 | 119.3° | 119.9° |
| C16 | C17 | C18 | 119.6° | 119.9° |
| C16 | C17 | H6 | 120.2° | 120.0° |
| C16 | C15 | C14 | 119.9° | 119.9° |
| C16 | C15 | H5 | 120.0° | 120.1° |
| C08 | C09 | C10 | 120.0° | 120.2° |
| C08 | C09 | C12 | 120.0° | 119.9° |
| C09 | C08 | H13 | 120.0° | 119.9° |
| C17 | C18 | C13 | 121.2° | 120.1° |
| C18 | C17 | H6 | 120.2° | 120.0° |
| C17 | C18 | H7 | 119.4° | 120.0° |
| C15 | C14 | C13 | 121.5° | 120.0° |
| C14 | C15 | H5 | 120.0° | 120.0° |
| C15 | C14 | H14 | 119.2° | 120.0° |
| C18 | C13 | C14 | 118.5° | 120.2° |
| C18 | C13 | C12 | 116.4° | 119.9° |
| C13 | C18 | H7 | 119.4° | 120.0° |
| C11 | C10 | C09 | 120.0° | 120.1° |
| C11 | C10 | H1 | 120.0° | 119.9° |
| C10 | C11 | H2 | 120.0° | 120.0° |
| C14 | C13 | C12 | 125.1° | 119.9° |
| C13 | C14 | H14 | 119.3° | 120.0° |
| C10 | C09 | C12 | 120.0° | 119.8° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C09 | C12 | C13 | 108.9° | 109.5° |
| C09 | C12 | H3 | 109.6° | 109.5° |
| C09 | C12 | H4 | 109.6° | 109.5° |
| C13 | C12 | H3 | 109.6° | 109.4° |
| C13 | C12 | H4 | 109.6° | 109.4° |
| H3 | C12 | H4 | 109.4° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.4° | 109.5° |
| H9 | C20 | H10 | 109.4° | 109.5° |
| H15 | N21 | H16 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N21 | C02 | S03 | N01 | 180.0° | 179.9° |
| N21 | C02 | S03 | C04 | 180.0° | 180.0° |
| N21 | C02 | N01 | C05 | 180.0° | 179.9° |
| C02 | N21 | H15 | H16 | 120.0° | 179.9° |
| S03 | C02 | N01 | C05 | 0.0° | 0.0° |
| C02 | S03 | C04 | C05 | 0.0° | 0.1° |
| C02 | S03 | C04 | H11 | 180.0° | 179.9° |
| S03 | C02 | N21 | H15 | 0.0° | 0.1° |
| S03 | C02 | N21 | H16 | 120.0° | 180.0° |
| N01 | C02 | S03 | C04 | 0.0° | 0.0° |
| C02 | N01 | C05 | C04 | 0.0° | 0.1° |
| C02 | N01 | C05 | C06 | 180.0° | 180.0° |
| N01 | C02 | N21 | H15 | 180.0° | 180.0° |
| N01 | C02 | N21 | H16 | 60.0° | 0.1° |
| S03 | C04 | C05 | N01 | 0.0° | 0.1° |
| S03 | C04 | C05 | H11 | 180.0° | 180.0° |
| S03 | C04 | C05 | C06 | 180.0° | 180.0° |
| N01 | C05 | C04 | C06 | 180.0° | 179.9° |
| N01 | C05 | C06 | C07 | 32.8° | 180.0° |
| N01 | C05 | C06 | C11 | 147.1° | 0.1° |
| N01 | C05 | C04 | H11 | 179.9° | 179.9° |
| C04 | C05 | C06 | C07 | 147.2° | 0.1° |
| C04 | C05 | C06 | C11 | 32.9° | 180.0° |
| C05 | C06 | C07 | C11 | 179.9° | 179.9° |
| C05 | C06 | C07 | C08 | 180.0° | 179.9° |
| C05 | C06 | C11 | C10 | 180.0° | 180.0° |
| C05 | C06 | C11 | H2 | 0.0° | 0.1° |
| C06 | C05 | C04 | H11 | 0.0° | 0.0° |
| C05 | C06 | C07 | H12 | 0.0° | 0.1° |
| C20 | O19 | C16 | C17 | 116.5° | 180.0° |
| C20 | O19 | C16 | C15 | 63.6° | 0.3° |
| O19 | C20 | H8 | H9 | 120.0° | 120.0° |
| O19 | C20 | H8 | H10 | 120.0° | 120.0° |
| O19 | C20 | H9 | H10 | 120.0° | 119.9° |
| O19 | C16 | C17 | C15 | 179.9° | 179.7° |
| O19 | C16 | C17 | C18 | 180.0° | 180.0° |
| O19 | C16 | C15 | C14 | 180.0° | 180.0° |
| O19 | C16 | C15 | H5 | 0.0° | 0.0° |
| O19 | C16 | C17 | H6 | 0.0° | 0.1° |
| C16 | O19 | C20 | H8 | 180.0° | 60.0° |
| C16 | O19 | C20 | H9 | 60.0° | 60.0° |
| C16 | O19 | C20 | H10 | 60.0° | 180.0° |
| C06 | C07 | C08 | H12 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.0° | 0.3° |
| C07 | C06 | C11 | C10 | 0.1° | 0.1° |
| C07 | C06 | C11 | H2 | 179.9° | 180.0° |
| C06 | C07 | C08 | H13 | 180.0° | 180.0° |
| C08 | C07 | C06 | C11 | 0.1° | 0.1° |
| C07 | C08 | C09 | H13 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 0.0° | 0.5° |
| C07 | C08 | C09 | C12 | 180.0° | 180.0° |
| C06 | C11 | C10 | H2 | 180.0° | 179.9° |
| C06 | C11 | C10 | C09 | 0.1° | 0.3° |
| C06 | C11 | C10 | H1 | 180.0° | 180.0° |
| C11 | C06 | C07 | H12 | 180.0° | 180.0° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.2° |
| C16 | C17 | C18 | C13 | 0.0° | 0.0° |
| C17 | C16 | C15 | H5 | 179.9° | 179.7° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.2° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 179.8° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.5° |
| C08 | C09 | C10 | C12 | 180.0° | 179.5° |
| C08 | C09 | C12 | C13 | 32.8° | 90.0° |
| C08 | C09 | C10 | H1 | 180.0° | 179.8° |
| C08 | C09 | C12 | H3 | 152.7° | 30.0° |
| C08 | C09 | C12 | H4 | 87.1° | 150.0° |
| C09 | C08 | C07 | H12 | 180.0° | 179.8° |
| C17 | C18 | C13 | H7 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.0° | 0.3° |
| C17 | C18 | C13 | C12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.0° | 0.3° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 180.0° | 180.0° |
| C18 | C13 | C14 | C12 | 180.0° | 179.8° |
| C18 | C13 | C12 | C09 | 71.8° | 90.0° |
| C18 | C13 | C12 | H3 | 48.2° | 150.0° |
| C18 | C13 | C12 | H4 | 168.3° | 30.0° |
| C13 | C18 | C17 | H6 | 180.0° | 180.0° |
| C18 | C13 | C14 | H14 | 180.0° | 179.7° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C12 | 180.0° | 180.0° |
| C14 | C13 | C12 | C09 | 108.2° | 90.3° |
| C14 | C13 | C12 | H3 | 131.8° | 29.8° |
| C14 | C13 | C12 | H4 | 11.7° | 149.7° |
| C13 | C14 | C15 | H5 | 179.9° | 180.0° |
| C14 | C13 | C18 | H7 | 180.0° | 179.7° |
| C10 | C09 | C12 | C13 | 147.2° | 90.5° |
| C09 | C10 | C11 | H2 | 179.9° | 179.8° |
| C10 | C09 | C12 | H3 | 27.3° | 149.5° |
| C10 | C09 | C12 | H4 | 92.9° | 29.5° |
| C10 | C09 | C08 | H13 | 180.0° | 179.7° |
| C09 | C12 | C13 | H3 | 119.9° | 120.0° |
| C09 | C12 | C13 | H4 | 119.9° | 120.0° |
| C12 | C09 | C10 | H1 | 0.0° | 0.3° |
| C09 | C12 | H3 | H4 | 120.3° | 120.0° |
| C12 | C09 | C08 | H13 | 0.0° | 0.2° |
| C13 | C12 | H3 | H4 | 120.3° | 119.9° |
| C12 | C13 | C18 | H7 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 0.0° | 0.0° |
| H1 | C10 | C11 | H2 | 0.1° | 0.1° |
| H5 | C15 | C14 | H14 | 0.1° | 0.0° |
| H6 | C17 | C18 | H7 | 0.0° | 0.1° |
| H8 | C20 | H9 | H10 | 119.9° | 120.1° |
| H12 | C07 | C08 | H13 | 0.0° | 0.0° |
