LWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | N16 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | N16 | sing | 1.33Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| C10 | N09 | doub | 1.30Å | 1.29Å | |
| N09 | N08 | sing | 1.40Å | 1.39Å | |
| N08 | C06 | sing | 1.35Å | 1.41Å | |
| O07 | C06 | doub | 1.21Å | 1.22Å | |
| C06 | C05 | sing | 1.51Å | 1.55Å | |
| C05 | N02 | sing | 1.47Å | 1.53Å | |
| C04 | N02 | sing | 1.47Å | 1.53Å | |
| N02 | C01 | sing | 1.47Å | 1.50Å | |
| N02 | C03 | sing | 1.47Å | 1.56Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| N08 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 121.8° | 118.5° |
| C13 | C14 | C15 | 115.9° | 119.4° |
| C14 | C13 | H15 | 119.1° | 120.8° |
| C13 | C14 | H16 | 122.0° | 120.3° |
| C13 | C12 | C11 | 118.4° | 119.0° |
| C13 | C12 | H14 | 120.8° | 120.4° |
| C12 | C13 | H15 | 119.1° | 120.7° |
| C14 | C15 | N16 | 123.7° | 120.9° |
| C15 | C14 | H16 | 122.1° | 120.3° |
| C14 | C15 | H17 | 118.1° | 119.5° |
| C12 | C11 | N16 | 119.9° | 120.5° |
| C12 | C11 | C10 | 123.0° | 119.7° |
| C11 | C12 | H14 | 120.8° | 120.5° |
| C15 | N16 | C11 | 120.2° | 121.6° |
| N16 | C15 | H17 | 118.1° | 119.6° |
| N16 | C11 | C10 | 117.1° | 119.8° |
| C11 | C10 | N09 | 114.2° | 120.0° |
| C11 | C10 | H1 | 122.9° | 120.0° |
| C10 | N09 | N08 | 118.9° | 120.0° |
| N09 | C10 | H1 | 122.9° | 120.0° |
| N09 | N08 | C06 | 106.7° | 120.0° |
| N09 | N08 | H18 | 126.7° | 120.0° |
| N08 | C06 | O07 | 133.3° | 120.0° |
| N08 | C06 | C05 | 112.5° | 120.0° |
| C06 | N08 | H18 | 126.6° | 120.0° |
| O07 | C06 | C05 | 114.2° | 120.0° |
| C06 | C05 | N02 | 110.1° | 109.5° |
| C06 | C05 | H12 | 109.3° | 109.4° |
| C06 | C05 | H13 | 109.3° | 109.5° |
| C05 | N02 | C04 | 113.9° | 109.5° |
| C05 | N02 | C01 | 108.7° | 109.5° |
| C05 | N02 | C03 | 109.2° | 109.5° |
| N02 | C05 | H12 | 109.3° | 109.5° |
| N02 | C05 | H13 | 109.3° | 109.5° |
| C04 | N02 | C01 | 103.4° | 109.5° |
| C04 | N02 | C03 | 110.0° | 109.5° |
| N02 | C04 | H9 | 109.5° | 109.5° |
| N02 | C04 | H10 | 109.5° | 109.4° |
| N02 | C04 | H11 | 109.5° | 109.5° |
| C01 | N02 | C03 | 111.7° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.5° | 109.4° |
| N02 | C01 | H5 | 109.4° | 109.4° |
| N02 | C03 | H6 | 109.5° | 109.5° |
| N02 | C03 | H7 | 109.5° | 109.5° |
| N02 | C03 | H8 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.4° | 109.4° |
| H6 | C03 | H8 | 109.5° | 109.4° |
| H7 | C03 | H8 | 109.4° | 109.5° |
| H9 | C04 | H10 | 109.5° | 109.5° |
| H9 | C04 | H11 | 109.5° | 109.5° |
| H10 | C04 | H11 | 109.4° | 109.5° |
| H12 | C05 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C13 | C14 | C15 | N16 | 0.6° | 0.0° |
| C14 | C13 | C12 | H14 | 179.7° | 180.0° |
| C13 | C14 | C15 | H17 | 179.4° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C12 | C11 | H14 | 180.0° | 179.9° |
| C13 | C12 | C11 | N16 | 0.0° | 0.1° |
| C13 | C12 | C11 | C10 | 179.2° | 179.7° |
| C12 | C13 | C14 | H16 | 179.5° | 180.0° |
| C14 | C15 | N16 | H17 | 180.0° | 180.0° |
| C14 | C15 | N16 | C11 | 0.4° | 0.0° |
| C15 | C14 | C13 | H15 | 179.4° | 180.0° |
| C12 | C11 | N16 | C15 | 0.1° | 0.0° |
| C12 | C11 | N16 | C10 | 179.2° | 179.7° |
| C12 | C11 | C10 | N09 | 133.3° | 179.7° |
| C12 | C11 | C10 | H1 | 46.8° | 0.1° |
| C11 | C12 | C13 | H15 | 179.7° | 180.0° |
| C15 | N16 | C11 | C10 | 179.2° | 179.7° |
| N16 | C15 | C14 | H16 | 179.4° | 180.0° |
| N16 | C11 | C10 | N09 | 45.9° | 0.1° |
| N16 | C11 | C10 | H1 | 134.0° | 179.7° |
| N16 | C11 | C12 | H14 | 180.0° | 180.0° |
| C11 | N16 | C15 | H17 | 179.6° | 180.0° |
| C11 | C10 | N09 | H1 | 180.0° | 179.8° |
| C11 | C10 | N09 | N08 | 177.8° | 179.7° |
| C10 | C11 | C12 | H14 | 0.8° | 0.4° |
| C10 | N09 | N08 | C06 | 132.3° | 180.0° |
| C10 | N09 | N08 | H18 | 47.7° | 0.0° |
| N09 | N08 | C06 | H18 | 180.0° | 180.0° |
| N09 | N08 | C06 | O07 | 0.4° | 0.0° |
| N09 | N08 | C06 | C05 | 178.6° | 180.0° |
| N08 | N09 | C10 | H1 | 2.2° | 0.0° |
| N08 | C06 | O07 | C05 | 179.0° | 180.0° |
| N08 | C06 | C05 | N02 | 116.6° | 176.9° |
| N08 | C06 | C05 | H12 | 123.3° | 56.9° |
| N08 | C06 | C05 | H13 | 3.5° | 63.0° |
| O07 | C06 | C05 | N02 | 64.2° | 3.1° |
| O07 | C06 | C05 | H12 | 55.9° | 123.1° |
| O07 | C06 | C05 | H13 | 175.7° | 116.9° |
| O07 | C06 | N08 | H18 | 179.6° | 180.0° |
| C06 | C05 | N02 | H12 | 120.1° | 120.0° |
| C06 | C05 | N02 | H13 | 120.1° | 120.0° |
| C06 | C05 | N02 | C04 | 18.0° | 57.9° |
| C06 | C05 | N02 | C01 | 132.6° | 62.1° |
| C06 | C05 | N02 | C03 | 105.3° | 177.9° |
| C06 | C05 | H12 | H13 | 119.7° | 120.0° |
| C05 | C06 | N08 | H18 | 1.4° | 0.0° |
| C05 | N02 | C04 | C01 | 117.7° | 120.0° |
| C05 | N02 | C04 | C03 | 122.9° | 120.0° |
| C05 | N02 | C01 | C03 | 120.5° | 120.0° |
| C05 | N02 | C01 | H3 | 180.0° | 170.2° |
| C05 | N02 | C01 | H4 | 60.0° | 50.2° |
| C05 | N02 | C01 | H5 | 60.0° | 69.8° |
| C05 | N02 | C03 | H6 | 180.0° | 60.0° |
| C05 | N02 | C03 | H7 | 60.0° | 60.0° |
| C05 | N02 | C03 | H8 | 60.0° | 180.0° |
| C05 | N02 | C04 | H9 | 180.0° | 52.5° |
| C05 | N02 | C04 | H10 | 60.0° | 172.4° |
| C05 | N02 | C04 | H11 | 60.0° | 67.6° |
| N02 | C05 | H12 | H13 | 119.7° | 120.0° |
| C04 | N02 | C01 | C03 | 118.2° | 120.0° |
| C04 | N02 | C01 | H3 | 58.7° | 69.8° |
| C04 | N02 | C01 | H4 | 178.7° | 170.2° |
| C04 | N02 | C01 | H5 | 61.3° | 50.2° |
| C04 | N02 | C03 | H6 | 54.4° | 60.0° |
| C04 | N02 | C03 | H7 | 65.6° | 180.0° |
| C04 | N02 | C03 | H8 | 174.4° | 60.0° |
| N02 | C04 | H9 | H10 | 120.0° | 119.9° |
| N02 | C04 | H9 | H11 | 120.0° | 120.0° |
| N02 | C04 | H10 | H11 | 120.0° | 120.0° |
| C04 | N02 | C05 | H12 | 138.1° | 62.1° |
| C04 | N02 | C05 | H13 | 102.1° | 177.9° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | N02 | C03 | H6 | 59.8° | 180.0° |
| C01 | N02 | C03 | H7 | 179.8° | 60.0° |
| C01 | N02 | C03 | H8 | 60.3° | 60.0° |
| C01 | N02 | C04 | H9 | 62.3° | 172.5° |
| C01 | N02 | C04 | H10 | 57.8° | 67.6° |
| C01 | N02 | C04 | H11 | 177.7° | 52.4° |
| C01 | N02 | C05 | H12 | 107.2° | 177.9° |
| C01 | N02 | C05 | H13 | 12.5° | 57.9° |
| C03 | N02 | C01 | H3 | 59.5° | 50.2° |
| C03 | N02 | C01 | H4 | 60.5° | 69.8° |
| C03 | N02 | C01 | H5 | 179.5° | 170.2° |
| N02 | C03 | H6 | H7 | 120.0° | 120.1° |
| N02 | C03 | H6 | H8 | 120.0° | 120.0° |
| N02 | C03 | H7 | H8 | 120.0° | 120.0° |
| C03 | N02 | C04 | H9 | 57.1° | 67.5° |
| C03 | N02 | C04 | H10 | 177.1° | 52.4° |
| C03 | N02 | C04 | H11 | 62.9° | 172.4° |
| C03 | N02 | C05 | H12 | 14.8° | 57.9° |
| C03 | N02 | C05 | H13 | 134.6° | 62.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C03 | H7 | H8 | 120.0° | 119.9° |
| H9 | C04 | H10 | H11 | 120.0° | 120.1° |
| H14 | C12 | C13 | H15 | 0.3° | 0.0° |
| H15 | C13 | C14 | H16 | 0.5° | 0.0° |
| H16 | C14 | C15 | H17 | 0.6° | 0.0° |
