4WD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.44Å | |
| O02 | C03 | sing | 1.36Å | 1.38Å | |
| C03 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | trip | 1.17Å | 1.18Å | |
| C17 | C04 | sing | 1.43Å | 1.43Å | |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.49Å | |
| C07 | C08 | doub | 1.36Å | 1.35Å | |
| C08 | S09 | sing | 1.77Å | 1.73Å | |
| C08 | C13 | sing | 1.47Å | 1.48Å | |
| S09 | C10 | sing | 1.77Å | 1.74Å | |
| O14 | C13 | doub | 1.22Å | 1.22Å | |
| C13 | N12 | sing | 1.32Å | 1.44Å | |
| N12 | C10 | sing | 1.34Å | 1.39Å | |
| C10 | S11 | doub | 1.71Å | 1.58Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | 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 | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| N12 | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H10 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 117.8° | 117.0° |
| O02 | C01 | H3 | 109.5° | 109.4° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.5° | 109.4° |
| O02 | C03 | C16 | 117.2° | 119.9° |
| O02 | C03 | C04 | 125.2° | 120.0° |
| C16 | C03 | C04 | 117.7° | 120.1° |
| C03 | C16 | C15 | 121.1° | 120.2° |
| C03 | C16 | H2 | 119.4° | 119.9° |
| C03 | C04 | C17 | 120.6° | 120.1° |
| C03 | C04 | C05 | 119.9° | 119.8° |
| C16 | C15 | C06 | 122.3° | 120.2° |
| C16 | C15 | H1 | 118.9° | 119.9° |
| C15 | C16 | H2 | 119.5° | 119.8° |
| C18 | C17 | C04 | 179.6° | 180.0° |
| C17 | C18 | H10 | 180.0° | 180.0° |
| C17 | C04 | C05 | 119.6° | 120.1° |
| C04 | C05 | C06 | 122.7° | 119.7° |
| C04 | C05 | H6 | 118.7° | 120.1° |
| C15 | C06 | C05 | 116.4° | 119.9° |
| C15 | C06 | C07 | 114.0° | 120.1° |
| C06 | C15 | H1 | 118.9° | 119.9° |
| C05 | C06 | C07 | 129.6° | 120.1° |
| C06 | C05 | H6 | 118.7° | 120.1° |
| C06 | C07 | C08 | 130.5° | 120.0° |
| C06 | C07 | H7 | 114.8° | 120.0° |
| C07 | C08 | S09 | 120.5° | 128.0° |
| C07 | C08 | C13 | 128.4° | 127.9° |
| C08 | C07 | H7 | 114.8° | 120.0° |
| S09 | C08 | C13 | 111.2° | 104.1° |
| C08 | S09 | C10 | 92.9° | 94.6° |
| C08 | C13 | O14 | 131.7° | 122.6° |
| C08 | C13 | N12 | 109.5° | 114.9° |
| S09 | C10 | N12 | 111.8° | 106.9° |
| S09 | C10 | S11 | 117.5° | 126.6° |
| O14 | C13 | N12 | 118.8° | 122.5° |
| C13 | N12 | C10 | 114.6° | 119.5° |
| C13 | N12 | H9 | 122.6° | 120.2° |
| N12 | C10 | S11 | 130.7° | 126.6° |
| C10 | N12 | H9 | 122.7° | 120.3° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C16 | 129.4° | 0.1° |
| C01 | O02 | C03 | C04 | 50.9° | 180.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H5 | 120.0° | 119.9° |
| O02 | C01 | H4 | H5 | 120.0° | 119.9° |
| O02 | C03 | C16 | C04 | 179.7° | 179.9° |
| O02 | C03 | C16 | C15 | 180.0° | 179.9° |
| O02 | C03 | C04 | C17 | 0.2° | 0.1° |
| O02 | C03 | C04 | C05 | 179.9° | 180.0° |
| O02 | C03 | C16 | H2 | 0.0° | 0.0° |
| C03 | O02 | C01 | H3 | 180.0° | 60.1° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| C03 | O02 | C01 | H5 | 60.0° | 179.9° |
| C03 | C16 | C15 | H2 | 180.0° | 179.9° |
| C16 | C03 | C04 | C17 | 179.9° | 180.0° |
| C16 | C03 | C04 | C05 | 0.4° | 0.1° |
| C03 | C16 | C15 | C06 | 0.2° | 0.0° |
| C03 | C16 | C15 | H1 | 179.8° | 179.7° |
| C04 | C03 | C16 | C15 | 0.3° | 0.0° |
| C03 | C04 | C17 | C18 | 45.3° | 84.2° |
| C03 | C04 | C17 | C05 | 179.7° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.1° |
| C04 | C03 | C16 | H2 | 179.7° | 179.9° |
| C03 | C04 | C05 | H6 | 179.6° | 179.9° |
| C16 | C15 | C06 | H1 | 180.0° | 179.7° |
| C16 | C15 | C06 | C05 | 0.2° | 0.0° |
| C16 | C15 | C06 | C07 | 179.9° | 179.7° |
| C18 | C17 | C04 | C05 | 134.5° | 95.7° |
| C17 | C04 | C05 | C06 | 179.9° | 180.0° |
| C17 | C04 | C05 | H6 | 0.2° | 0.1° |
| C04 | C17 | C18 | H10 | 75.0° | 136.5° |
| C04 | C05 | C06 | C15 | 0.3° | 0.0° |
| C04 | C05 | C06 | H6 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 180.0° | 179.8° |
| C15 | C06 | C05 | C07 | 179.7° | 179.7° |
| C15 | C06 | C07 | C08 | 172.6° | 21.6° |
| C06 | C15 | C16 | H2 | 179.8° | 180.0° |
| C15 | C06 | C05 | H6 | 179.7° | 179.9° |
| C15 | C06 | C07 | H7 | 7.4° | 158.4° |
| C05 | C06 | C07 | C08 | 7.7° | 158.7° |
| C05 | C06 | C15 | H1 | 179.8° | 179.7° |
| C05 | C06 | C07 | H7 | 172.3° | 21.3° |
| C06 | C07 | C08 | H7 | 180.0° | 180.0° |
| C06 | C07 | C08 | S09 | 4.8° | 7.6° |
| C06 | C07 | C08 | C13 | 175.2° | 172.8° |
| C07 | C06 | C15 | H1 | 0.1° | 0.0° |
| C07 | C06 | C05 | H6 | 0.0° | 0.4° |
| C07 | C08 | S09 | C13 | 180.0° | 179.7° |
| C07 | C08 | S09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C13 | O14 | 0.2° | 0.1° |
| C07 | C08 | C13 | N12 | 179.9° | 179.8° |
| S09 | C08 | C13 | O14 | 179.7° | 179.7° |
| S09 | C08 | C13 | N12 | 0.0° | 0.5° |
| C08 | S09 | C10 | N12 | 0.2° | 0.0° |
| C08 | S09 | C10 | S11 | 179.9° | 180.0° |
| S09 | C08 | C07 | H7 | 175.2° | 172.4° |
| C13 | C08 | S09 | C10 | 0.1° | 0.3° |
| C08 | C13 | O14 | N12 | 179.7° | 179.8° |
| C08 | C13 | N12 | C10 | 0.1° | 0.6° |
| C13 | C08 | C07 | H7 | 4.8° | 7.2° |
| C08 | C13 | N12 | H9 | 179.9° | 179.8° |
| S09 | C10 | N12 | C13 | 0.2° | 0.3° |
| S09 | C10 | N12 | S11 | 179.7° | 180.0° |
| S09 | C10 | N12 | H9 | 179.8° | 180.0° |
| O14 | C13 | N12 | C10 | 179.7° | 179.6° |
| O14 | C13 | N12 | H9 | 0.3° | 0.1° |
| C13 | N12 | C10 | H9 | 180.0° | 179.7° |
| C13 | N12 | C10 | S11 | 179.8° | 179.7° |
| S11 | C10 | N12 | H9 | 0.2° | 0.0° |
| H1 | C15 | C16 | H2 | 0.2° | 0.4° |
| H3 | C01 | H4 | H5 | 120.0° | 120.1° |
