JV3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N13 | doub | 1.32Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.40Å | |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C03 | sing | 1.48Å | 1.53Å | |
| C03 | O04 | doub | 1.21Å | 1.19Å | |
| C03 | O02 | sing | 1.35Å | 1.40Å | |
| O02 | C01 | sing | 1.45Å | 1.40Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C14 | C15 | 121.6° | 120.9° |
| C14 | N13 | C12 | 120.7° | 122.0° |
| N13 | C14 | H141 | 119.2° | 119.6° |
| C14 | C15 | C10 | 118.8° | 119.0° |
| C15 | C14 | H141 | 119.2° | 119.5° |
| C14 | C15 | H151 | 120.6° | 120.5° |
| N13 | C12 | C11 | 121.5° | 120.9° |
| N13 | C12 | H121 | 119.2° | 119.5° |
| C15 | C10 | C11 | 118.5° | 118.2° |
| C15 | C10 | C09 | 120.8° | 120.9° |
| C10 | C15 | H151 | 120.6° | 120.5° |
| C12 | C11 | C10 | 118.9° | 119.0° |
| C12 | C11 | H111 | 120.5° | 120.5° |
| C11 | C12 | H121 | 119.3° | 119.6° |
| C11 | C10 | C09 | 120.7° | 120.9° |
| C10 | C11 | H111 | 120.5° | 120.5° |
| C10 | C09 | C08 | 120.0° | 120.0° |
| C10 | C09 | C16 | 120.9° | 120.0° |
| C09 | C08 | C07 | 120.5° | 120.1° |
| C08 | C09 | C16 | 119.2° | 120.0° |
| C09 | C08 | H081 | 119.7° | 120.0° |
| C08 | C07 | C06 | 120.0° | 120.3° |
| C08 | C07 | H071 | 119.9° | 119.8° |
| C07 | C08 | H081 | 119.7° | 119.9° |
| C09 | C16 | C05 | 120.3° | 119.7° |
| C09 | C16 | H161 | 119.8° | 120.2° |
| C07 | C06 | C05 | 119.9° | 120.1° |
| C07 | C06 | H061 | 120.1° | 119.9° |
| C06 | C07 | H071 | 120.0° | 119.9° |
| C16 | C05 | C06 | 120.0° | 119.9° |
| C16 | C05 | C03 | 120.5° | 120.0° |
| C05 | C16 | H161 | 119.8° | 120.2° |
| C06 | C05 | C03 | 119.4° | 120.1° |
| C05 | C06 | H061 | 120.0° | 120.0° |
| C05 | C03 | O04 | 119.6° | 120.0° |
| C05 | C03 | O02 | 120.4° | 120.0° |
| O04 | C03 | O02 | 120.1° | 120.0° |
| C03 | O02 | C01 | 114.3° | 117.0° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.4° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C14 | C15 | H141 | 180.0° | 179.1° |
| N13 | C14 | C15 | C10 | 0.0° | 0.6° |
| C14 | N13 | C12 | C11 | 0.0° | 0.6° |
| C14 | N13 | C12 | H121 | 180.0° | 179.4° |
| N13 | C14 | C15 | H151 | 180.0° | 179.9° |
| C15 | C14 | N13 | C12 | 0.1° | 0.9° |
| C14 | C15 | C10 | H151 | 180.0° | 179.3° |
| C14 | C15 | C10 | C11 | 0.1° | 0.0° |
| C14 | C15 | C10 | C09 | 179.9° | 179.7° |
| N13 | C12 | C11 | H121 | 180.0° | 179.9° |
| N13 | C12 | C11 | C10 | 0.2° | 0.0° |
| N13 | C12 | C11 | H111 | 179.8° | 179.9° |
| C12 | N13 | C14 | H141 | 179.9° | 180.0° |
| C15 | C10 | C11 | C12 | 0.2° | 0.3° |
| C15 | C10 | C11 | C09 | 179.8° | 179.7° |
| C15 | C10 | C09 | C08 | 7.4° | 179.7° |
| C15 | C10 | C09 | C16 | 172.6° | 0.0° |
| C15 | C10 | C11 | H111 | 179.8° | 179.8° |
| C10 | C15 | C14 | H141 | 180.0° | 179.7° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 172.3° | 0.0° |
| C11 | C10 | C09 | C16 | 7.6° | 179.7° |
| C10 | C11 | C12 | H121 | 179.8° | 180.0° |
| C11 | C10 | C15 | H151 | 179.9° | 179.3° |
| C10 | C09 | C08 | C16 | 180.0° | 179.7° |
| C10 | C09 | C08 | C07 | 180.0° | 180.0° |
| C10 | C09 | C16 | C05 | 179.9° | 179.7° |
| C10 | C09 | C08 | H081 | 0.0° | 0.2° |
| C09 | C10 | C11 | H111 | 0.0° | 0.1° |
| C09 | C10 | C15 | H151 | 0.1° | 0.4° |
| C10 | C09 | C16 | H161 | 0.0° | 0.3° |
| C09 | C08 | C07 | H081 | 180.0° | 179.8° |
| C09 | C08 | C07 | C06 | 0.0° | 0.0° |
| C08 | C09 | C16 | C05 | 0.0° | 0.6° |
| C09 | C08 | C07 | H071 | 180.0° | 180.0° |
| C08 | C09 | C16 | H161 | 180.0° | 180.0° |
| C07 | C08 | C09 | C16 | 0.0° | 0.3° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C08 | C07 | C06 | H061 | 180.0° | 180.0° |
| C09 | C16 | C05 | H161 | 180.0° | 179.4° |
| C09 | C16 | C05 | C06 | 0.1° | 0.6° |
| C09 | C16 | C05 | C03 | 180.0° | 179.8° |
| C16 | C09 | C08 | H081 | 180.0° | 179.9° |
| C07 | C06 | C05 | C16 | 0.0° | 0.3° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C03 | 180.0° | 180.0° |
| C06 | C07 | C08 | H081 | 180.0° | 179.8° |
| C16 | C05 | C06 | C03 | 180.0° | 179.7° |
| C16 | C05 | C03 | O04 | 130.2° | 0.3° |
| C16 | C05 | C03 | O02 | 50.3° | 179.7° |
| C16 | C05 | C06 | H061 | 180.0° | 179.7° |
| C06 | C05 | C03 | O04 | 49.7° | 180.0° |
| C06 | C05 | C03 | O02 | 129.7° | 0.0° |
| C05 | C06 | C07 | H071 | 180.0° | 180.0° |
| C06 | C05 | C16 | H161 | 180.0° | 180.0° |
| C05 | C03 | O04 | O02 | 179.4° | 179.9° |
| C05 | C03 | O02 | C01 | 140.5° | 180.0° |
| C03 | C05 | C06 | H061 | 0.0° | 0.0° |
| C03 | C05 | C16 | H161 | 0.0° | 0.4° |
| O04 | C03 | O02 | C01 | 40.1° | 0.0° |
| C03 | O02 | C01 | H012 | 180.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| C03 | O02 | C01 | H013 | 60.0° | 179.9° |
| O02 | C01 | H012 | H011 | 120.0° | 119.9° |
| O02 | C01 | H012 | H013 | 120.0° | 120.1° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.0° | 0.0° |
| H071 | C07 | C08 | H081 | 0.0° | 0.2° |
| H111 | C11 | C12 | H121 | 0.2° | 0.0° |
| H141 | C14 | C15 | H151 | 0.1° | 1.0° |
