JVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | O08 | sing | 1.36Å | 1.36Å | |
| C02 | C01 | sing | 1.51Å | 1.56Å | |
| C09 | O08 | sing | 1.43Å | 1.40Å | |
| C09 | C10 | sing | 1.51Å | 1.52Å | |
| O11 | C10 | doub | 1.21Å | 1.14Å | |
| C10 | N12 | sing | 1.35Å | 1.50Å | |
| N12 | C13 | sing | 1.40Å | 1.55Å | |
| C18 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N17 | C16 | doub | 1.32Å | 1.31Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | 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 | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 120.5° | 120.1° |
| C05 | C04 | C03 | 120.4° | 120.1° |
| C05 | C04 | H7 | 119.8° | 119.9° |
| C04 | C05 | H8 | 119.7° | 120.0° |
| C05 | C06 | C07 | 118.4° | 119.9° |
| C06 | C05 | H8 | 119.7° | 120.0° |
| C05 | C06 | H9 | 120.8° | 120.0° |
| C04 | C03 | C02 | 119.5° | 120.1° |
| C04 | C03 | H6 | 120.2° | 120.0° |
| C03 | C04 | H7 | 119.8° | 120.0° |
| C06 | C07 | C02 | 121.0° | 119.9° |
| C06 | C07 | O08 | 120.3° | 120.0° |
| C07 | C06 | H9 | 120.8° | 120.1° |
| C03 | C02 | C07 | 120.2° | 119.9° |
| C03 | C02 | C01 | 119.7° | 120.0° |
| C02 | C03 | H6 | 120.3° | 119.9° |
| C02 | C07 | O08 | 118.7° | 120.1° |
| C07 | C02 | C01 | 120.1° | 120.0° |
| C07 | O08 | C09 | 116.4° | 117.0° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.4° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| O08 | C09 | C10 | 104.5° | 109.5° |
| O08 | C09 | H10 | 110.7° | 109.5° |
| O08 | C09 | H11 | 110.7° | 109.5° |
| C09 | C10 | O11 | 118.7° | 120.0° |
| C09 | C10 | N12 | 119.4° | 120.0° |
| C10 | C09 | H10 | 110.7° | 109.5° |
| C10 | C09 | H11 | 110.7° | 109.5° |
| O11 | C10 | N12 | 121.9° | 120.0° |
| C10 | N12 | C13 | 124.5° | 120.0° |
| C10 | N12 | H1 | 117.8° | 120.0° |
| N12 | C13 | C18 | 122.4° | 120.5° |
| N12 | C13 | C14 | 119.7° | 120.5° |
| C13 | N12 | H1 | 117.8° | 120.0° |
| C13 | C18 | N17 | 121.2° | 120.6° |
| C18 | C13 | C14 | 117.9° | 119.1° |
| C13 | C18 | H14 | 119.4° | 119.7° |
| C18 | N17 | C16 | 122.6° | 121.8° |
| N17 | C18 | H14 | 119.4° | 119.6° |
| C13 | C14 | C15 | 119.5° | 118.3° |
| C13 | C14 | H12 | 120.3° | 120.8° |
| N17 | C16 | C15 | 120.0° | 120.9° |
| N17 | C16 | H13 | 120.0° | 119.6° |
| C14 | C15 | C16 | 118.9° | 119.3° |
| C14 | C15 | H2 | 120.6° | 120.3° |
| C15 | C14 | H12 | 120.2° | 120.9° |
| C16 | C15 | H2 | 120.5° | 120.4° |
| C15 | C16 | H13 | 120.0° | 119.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.6° |
| H10 | C09 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.6° | 0.2° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | H6 | 179.8° | 180.0° |
| C04 | C05 | C06 | H9 | 179.4° | 180.0° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C05 | C06 | C07 | H9 | 180.0° | 179.8° |
| C05 | C06 | C07 | C02 | 0.5° | 0.5° |
| C05 | C06 | C07 | O08 | 179.7° | 180.0° |
| C06 | C05 | C04 | H7 | 179.6° | 180.0° |
| C04 | C03 | C02 | H6 | 180.0° | 179.9° |
| C04 | C03 | C02 | C07 | 0.2° | 0.3° |
| C04 | C03 | C02 | C01 | 179.4° | 180.0° |
| C03 | C04 | C05 | H8 | 179.6° | 179.9° |
| C06 | C07 | C02 | C03 | 0.3° | 0.5° |
| C06 | C07 | C02 | O08 | 179.2° | 179.5° |
| C06 | C07 | C02 | C01 | 179.6° | 179.8° |
| C06 | C07 | O08 | C09 | 33.3° | 0.0° |
| C07 | C06 | C05 | H8 | 179.5° | 179.7° |
| C03 | C02 | C07 | C01 | 179.3° | 179.8° |
| C03 | C02 | C07 | O08 | 179.5° | 180.0° |
| C03 | C02 | C01 | H3 | 89.6° | 90.0° |
| C03 | C02 | C01 | H4 | 150.3° | 150.0° |
| C03 | C02 | C01 | H5 | 30.4° | 30.0° |
| C02 | C03 | C04 | H7 | 179.8° | 180.0° |
| C02 | C07 | O08 | C09 | 147.5° | 179.5° |
| C07 | C02 | C01 | H3 | 89.6° | 90.3° |
| C07 | C02 | C01 | H4 | 30.4° | 29.7° |
| C07 | C02 | C01 | H5 | 150.3° | 149.8° |
| C07 | C02 | C03 | H6 | 179.8° | 179.8° |
| C02 | C07 | C06 | H9 | 179.5° | 179.7° |
| O08 | C07 | C02 | C01 | 1.2° | 0.2° |
| C07 | O08 | C09 | C10 | 168.3° | 180.0° |
| O08 | C07 | C06 | H9 | 0.3° | 0.2° |
| C07 | O08 | C09 | H10 | 49.1° | 60.0° |
| C07 | O08 | C09 | H11 | 72.5° | 60.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 119.9° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | C03 | H6 | 0.6° | 0.0° |
| O08 | C09 | C10 | H10 | 119.2° | 120.0° |
| O08 | C09 | C10 | H11 | 119.2° | 120.0° |
| O08 | C09 | C10 | O11 | 179.3° | 0.2° |
| O08 | C09 | C10 | N12 | 1.4° | 180.0° |
| O08 | C09 | H10 | H11 | 122.3° | 120.0° |
| C09 | C10 | O11 | N12 | 179.2° | 179.8° |
| C09 | C10 | N12 | C13 | 179.9° | 175.3° |
| C09 | C10 | N12 | H1 | 0.0° | 4.8° |
| C10 | C09 | H10 | H11 | 122.3° | 120.0° |
| O11 | C10 | N12 | C13 | 0.8° | 4.9° |
| O11 | C10 | N12 | H1 | 179.2° | 175.0° |
| O11 | C10 | C09 | H10 | 60.1° | 120.2° |
| O11 | C10 | C09 | H11 | 61.5° | 119.8° |
| C10 | N12 | C13 | H1 | 180.0° | 179.9° |
| C10 | N12 | C13 | C18 | 19.3° | 145.4° |
| C10 | N12 | C13 | C14 | 161.2° | 35.0° |
| N12 | C10 | C09 | H10 | 120.6° | 60.0° |
| N12 | C10 | C09 | H11 | 117.8° | 60.0° |
| N12 | C13 | C18 | C14 | 179.5° | 179.7° |
| N12 | C13 | C18 | N17 | 179.9° | 179.9° |
| N12 | C13 | C14 | C15 | 180.0° | 179.9° |
| N12 | C13 | C14 | H12 | 0.0° | 0.1° |
| N12 | C13 | C18 | H14 | 0.1° | 0.0° |
| C13 | C18 | N17 | H14 | 180.0° | 179.9° |
| C13 | C18 | N17 | C16 | 0.4° | 0.1° |
| C18 | C13 | C14 | C15 | 0.5° | 0.3° |
| C18 | C13 | N12 | H1 | 160.6° | 34.7° |
| C18 | C13 | C14 | H12 | 179.5° | 179.7° |
| N17 | C18 | C13 | C14 | 0.6° | 0.2° |
| C18 | N17 | C16 | C15 | 0.1° | 0.3° |
| C18 | N17 | C16 | H13 | 179.9° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | N12 | H1 | 18.8° | 145.0° |
| C13 | C14 | C15 | H2 | 179.9° | 180.0° |
| C14 | C13 | C18 | H14 | 179.4° | 179.7° |
| N17 | C16 | C15 | C14 | 0.0° | 0.3° |
| N17 | C16 | C15 | H13 | 180.0° | 179.7° |
| N17 | C16 | C15 | H2 | 179.9° | 179.7° |
| C16 | N17 | C18 | H14 | 179.6° | 180.0° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C14 | C15 | C16 | H13 | 179.9° | 180.0° |
| C16 | C15 | C14 | H12 | 179.8° | 180.0° |
| H2 | C15 | C14 | H12 | 0.1° | 0.0° |
| H2 | C15 | C16 | H13 | 0.1° | 0.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.1° |
| H6 | C03 | C04 | H7 | 0.2° | 0.0° |
| H7 | C04 | C05 | H8 | 0.4° | 0.1° |
| H8 | C05 | C06 | H9 | 0.5° | 0.1° |
