JMN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C12 | sing | 1.51Å | 1.53Å | |
| C18 | C15 | sing | 1.51Å | 1.54Å | |
| C12 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.40Å | |
| O2 | C1 | sing | 1.43Å | 1.44Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | O7 | sing | 1.43Å | 1.43Å | |
| C3 | C6 | sing | 1.53Å | 1.55Å | |
| C4 | C8 | sing | 1.53Å | 1.55Å | |
| C6 | N11 | sing | 1.47Å | 1.49Å | |
| C8 | N11 | sing | 1.47Å | 1.49Å | |
| N11 | C14 | sing | 1.47Å | 1.48Å | |
| C17 | C14 | sing | 1.47Å | 1.46Å | |
| C17 | C19 | trip | 1.17Å | 1.20Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.05Å | 1.06Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| O7 | H17 | sing | 0.97Å | 0.95Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C12 | C15 | 123.4° | 119.9° |
| C16 | C12 | C9 | 117.2° | 120.0° |
| C12 | C16 | H6 | 109.5° | 109.5° |
| C12 | C16 | H7 | 109.5° | 109.4° |
| C12 | C16 | H8 | 109.5° | 109.5° |
| C18 | C15 | C12 | 122.6° | 120.0° |
| C18 | C15 | C13 | 118.6° | 119.9° |
| C15 | C18 | H9 | 109.5° | 109.5° |
| C15 | C18 | H10 | 109.5° | 109.5° |
| C15 | C18 | H11 | 109.5° | 109.5° |
| C15 | C12 | C9 | 119.5° | 120.1° |
| C12 | C15 | C13 | 118.8° | 120.1° |
| C12 | C9 | C5 | 122.3° | 119.9° |
| C12 | C9 | H20 | 118.9° | 120.0° |
| C15 | C13 | C10 | 121.2° | 120.1° |
| C15 | C13 | H3 | 119.4° | 119.9° |
| C9 | C5 | C10 | 118.6° | 119.9° |
| C9 | C5 | O2 | 116.7° | 120.1° |
| C5 | C9 | H20 | 118.8° | 120.0° |
| C13 | C10 | C5 | 119.6° | 119.9° |
| C10 | C13 | H3 | 119.4° | 120.0° |
| C13 | C10 | H21 | 120.2° | 120.0° |
| C10 | C5 | O2 | 124.1° | 120.0° |
| C5 | C10 | H21 | 120.2° | 120.0° |
| C5 | O2 | C1 | 131.0° | 117.0° |
| O2 | C1 | C3 | 108.6° | 109.6° |
| O2 | C1 | C4 | 108.4° | 109.5° |
| O2 | C1 | H1 | 111.9° | 109.6° |
| C3 | C1 | C4 | 107.5° | 109.2° |
| C1 | C3 | O7 | 107.6° | 109.5° |
| C1 | C3 | C6 | 110.6° | 109.3° |
| C3 | C1 | H1 | 110.3° | 109.5° |
| C1 | C3 | H2 | 109.1° | 109.5° |
| C1 | C4 | C8 | 110.1° | 109.3° |
| C4 | C1 | H1 | 110.2° | 109.5° |
| C1 | C4 | H13 | 109.3° | 109.5° |
| C1 | C4 | H14 | 109.3° | 109.5° |
| O7 | C3 | C6 | 110.0° | 109.5° |
| O7 | C3 | H2 | 110.6° | 109.5° |
| C3 | O7 | H17 | 109.5° | 114.0° |
| C3 | C6 | N11 | 111.8° | 109.6° |
| C6 | C3 | H2 | 109.0° | 109.5° |
| C3 | C6 | H15 | 108.9° | 109.5° |
| C3 | C6 | H16 | 108.9° | 109.4° |
| C4 | C8 | N11 | 111.5° | 109.6° |
| C8 | C4 | H13 | 109.3° | 109.6° |
| C8 | C4 | H14 | 109.3° | 109.5° |
| C4 | C8 | H18 | 109.0° | 109.5° |
| C4 | C8 | H19 | 109.0° | 109.4° |
| C6 | N11 | C8 | 119.7° | 111.2° |
| C6 | N11 | C14 | 119.0° | 111.0° |
| N11 | C6 | H15 | 108.9° | 109.5° |
| N11 | C6 | H16 | 108.9° | 109.5° |
| C8 | N11 | C14 | 119.8° | 111.0° |
| N11 | C8 | H18 | 108.9° | 109.5° |
| N11 | C8 | H19 | 109.0° | 109.5° |
| N11 | C14 | C17 | 113.8° | 109.4° |
| N11 | C14 | H4 | 108.4° | 109.5° |
| N11 | C14 | H5 | 108.4° | 109.5° |
| C14 | C17 | C19 | 179.1° | 180.0° |
| C17 | C14 | H4 | 108.4° | 109.5° |
| C17 | C14 | H5 | 108.4° | 109.5° |
| C17 | C19 | H12 | 180.0° | 180.0° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H6 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H11 | 109.4° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.4° | 109.5° |
| H15 | C6 | H16 | 109.5° | 109.4° |
| H18 | C8 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C12 | C15 | C18 | 2.4° | 0.3° |
| C16 | C12 | C15 | C9 | 179.9° | 179.8° |
| C16 | C12 | C15 | C13 | 178.2° | 179.7° |
| C16 | C12 | C9 | C5 | 179.5° | 179.7° |
| C12 | C16 | H6 | H7 | 120.0° | 120.0° |
| C12 | C16 | H6 | H8 | 120.0° | 120.0° |
| C12 | C16 | H7 | H8 | 120.0° | 120.0° |
| C16 | C12 | C9 | H20 | 0.5° | 0.2° |
| C18 | C15 | C12 | C13 | 179.5° | 180.0° |
| C18 | C15 | C12 | C9 | 177.6° | 180.0° |
| C18 | C15 | C13 | C10 | 178.3° | 180.0° |
| C18 | C15 | C13 | H3 | 1.7° | 0.0° |
| C15 | C18 | H9 | H10 | 120.0° | 120.0° |
| C15 | C18 | H9 | H11 | 120.0° | 120.0° |
| C15 | C18 | H10 | H11 | 120.0° | 120.0° |
| C15 | C12 | C9 | C5 | 0.5° | 0.0° |
| C12 | C15 | C13 | C10 | 1.2° | 0.0° |
| C12 | C15 | C13 | H3 | 178.8° | 180.0° |
| C15 | C12 | C16 | H6 | 90.0° | 90.0° |
| C15 | C12 | C16 | H7 | 150.0° | 150.0° |
| C15 | C12 | C16 | H8 | 30.0° | 30.0° |
| C12 | C15 | C18 | H9 | 89.7° | 90.0° |
| C12 | C15 | C18 | H10 | 150.3° | 150.0° |
| C12 | C15 | C18 | H11 | 30.3° | 30.0° |
| C15 | C12 | C9 | H20 | 179.4° | 180.0° |
| C9 | C12 | C15 | C13 | 1.9° | 0.0° |
| C12 | C9 | C5 | H20 | 180.0° | 180.0° |
| C12 | C9 | C5 | C10 | 1.6° | 0.0° |
| C12 | C9 | C5 | O2 | 173.3° | 180.0° |
| C9 | C12 | C16 | H6 | 90.0° | 89.7° |
| C9 | C12 | C16 | H7 | 30.0° | 30.3° |
| C9 | C12 | C16 | H8 | 150.0° | 150.2° |
| C15 | C13 | C10 | H3 | 180.0° | 180.0° |
| C15 | C13 | C10 | C5 | 0.9° | 0.0° |
| C13 | C15 | C18 | H9 | 89.7° | 90.0° |
| C13 | C15 | C18 | H10 | 30.2° | 30.0° |
| C13 | C15 | C18 | H11 | 150.3° | 150.0° |
| C15 | C13 | C10 | H21 | 179.1° | 180.0° |
| C9 | C5 | C10 | C13 | 2.3° | 0.0° |
| C9 | C5 | C10 | O2 | 171.1° | 180.0° |
| C9 | C5 | O2 | C1 | 98.4° | 174.5° |
| C9 | C5 | C10 | H21 | 177.7° | 180.0° |
| C13 | C10 | C5 | H21 | 180.0° | 180.0° |
| C13 | C10 | C5 | O2 | 173.3° | 180.0° |
| C10 | C5 | O2 | C1 | 90.4° | 5.5° |
| C5 | C10 | C13 | H3 | 179.0° | 180.0° |
| C10 | C5 | C9 | H20 | 178.4° | 180.0° |
| C5 | O2 | C1 | C3 | 61.9° | 155.2° |
| C5 | O2 | C1 | C4 | 178.3° | 85.1° |
| C5 | O2 | C1 | H1 | 60.0° | 35.0° |
| O2 | C5 | C9 | H20 | 6.7° | 0.0° |
| O2 | C5 | C10 | H21 | 6.6° | 0.0° |
| O2 | C1 | C3 | C4 | 117.0° | 119.9° |
| O2 | C1 | C3 | H1 | 122.9° | 120.2° |
| O2 | C1 | C4 | H1 | 122.7° | 120.2° |
| O2 | C1 | C3 | O7 | 174.8° | 62.5° |
| O2 | C1 | C3 | C6 | 54.7° | 177.5° |
| O2 | C1 | C4 | C8 | 54.6° | 177.6° |
| O2 | C1 | C3 | H2 | 65.2° | 57.6° |
| O2 | C1 | C4 | H13 | 174.7° | 62.4° |
| O2 | C1 | C4 | H14 | 65.5° | 57.6° |
| C3 | C1 | C4 | H1 | 120.2° | 119.9° |
| C1 | C3 | O7 | C6 | 120.5° | 119.8° |
| C1 | C3 | O7 | H2 | 119.0° | 120.1° |
| C1 | C3 | C6 | H2 | 119.9° | 119.9° |
| C3 | C1 | C4 | C8 | 62.6° | 57.6° |
| C1 | C3 | C6 | N11 | 51.3° | 59.1° |
| C3 | C1 | C4 | H13 | 57.5° | 177.6° |
| C3 | C1 | C4 | H14 | 177.3° | 62.3° |
| C1 | C3 | C6 | H15 | 69.1° | 179.2° |
| C1 | C3 | C6 | H16 | 171.6° | 60.9° |
| C1 | C3 | O7 | H17 | 180.0° | 180.0° |
| C4 | C1 | C3 | O7 | 57.8° | 177.6° |
| C4 | C1 | C3 | C6 | 62.3° | 57.6° |
| C1 | C4 | C8 | H13 | 120.1° | 119.9° |
| C1 | C4 | C8 | H14 | 120.1° | 119.9° |
| C1 | C4 | C8 | N11 | 51.9° | 59.2° |
| C4 | C1 | C3 | H2 | 177.8° | 62.3° |
| C1 | C4 | H13 | H14 | 119.7° | 120.0° |
| C1 | C4 | C8 | H18 | 172.2° | 60.9° |
| C1 | C4 | C8 | H19 | 68.4° | 179.2° |
| O7 | C3 | C6 | H2 | 121.4° | 120.1° |
| O7 | C3 | C6 | N11 | 67.4° | 179.1° |
| O7 | C3 | C1 | H1 | 62.3° | 57.7° |
| O7 | C3 | C6 | H15 | 172.2° | 60.8° |
| O7 | C3 | C6 | H16 | 53.0° | 59.1° |
| C3 | C6 | N11 | H15 | 120.3° | 120.0° |
| C3 | C6 | N11 | H16 | 120.3° | 120.0° |
| C3 | C6 | N11 | C8 | 42.5° | 61.7° |
| C3 | C6 | N11 | C14 | 123.3° | 174.2° |
| C6 | C3 | C1 | H1 | 177.6° | 62.3° |
| C3 | C6 | H15 | H16 | 118.9° | 119.9° |
| C6 | C3 | O7 | H17 | 59.5° | 60.2° |
| C4 | C8 | N11 | C6 | 43.0° | 61.7° |
| C4 | C8 | N11 | H18 | 120.3° | 120.0° |
| C4 | C8 | N11 | H19 | 120.3° | 120.0° |
| C4 | C8 | N11 | C14 | 122.8° | 174.2° |
| C8 | C4 | C1 | H1 | 177.2° | 62.3° |
| C8 | C4 | H13 | H14 | 119.7° | 120.1° |
| C4 | C8 | H18 | H19 | 119.1° | 119.9° |
| C6 | N11 | C8 | C14 | 165.7° | 124.1° |
| C6 | N11 | C14 | C17 | 68.9° | 170.0° |
| N11 | C6 | C3 | H2 | 171.2° | 60.7° |
| C6 | N11 | C14 | H4 | 170.5° | 70.0° |
| C6 | N11 | C14 | H5 | 51.8° | 50.0° |
| N11 | C6 | H15 | H16 | 118.9° | 120.0° |
| C6 | N11 | C8 | H18 | 163.3° | 58.3° |
| C6 | N11 | C8 | H19 | 77.3° | 178.3° |
| C8 | N11 | C14 | C17 | 97.0° | 65.8° |
| C8 | N11 | C14 | H4 | 23.7° | 54.2° |
| C8 | N11 | C14 | H5 | 142.4° | 174.2° |
| N11 | C8 | C4 | H13 | 68.2° | 179.1° |
| N11 | C8 | C4 | H14 | 172.0° | 60.7° |
| C8 | N11 | C6 | H15 | 77.8° | 178.3° |
| C8 | N11 | C6 | H16 | 162.8° | 58.3° |
| N11 | C8 | H18 | H19 | 119.1° | 120.0° |
| N11 | C14 | C17 | H4 | 120.7° | 120.0° |
| N11 | C14 | C17 | H5 | 120.6° | 120.0° |
| N11 | C14 | C17 | C19 | 170.7° | 58.1° |
| N11 | C14 | H4 | H5 | 118.0° | 120.0° |
| C14 | N11 | C6 | H15 | 116.4° | 54.1° |
| C14 | N11 | C6 | H16 | 3.0° | 65.8° |
| C14 | N11 | C8 | H18 | 2.5° | 65.8° |
| C14 | N11 | C8 | H19 | 116.9° | 54.2° |
| C17 | C14 | H4 | H5 | 118.0° | 120.0° |
| C14 | C17 | C19 | H12 | 52.5° | 123.5° |
| C19 | C17 | C14 | H4 | 68.6° | 61.9° |
| C19 | C17 | C14 | H5 | 50.1° | 178.0° |
| H1 | C1 | C3 | H2 | 57.7° | 177.8° |
| H1 | C1 | C4 | H13 | 62.7° | 57.7° |
| H1 | C1 | C4 | H14 | 57.1° | 177.8° |
| H2 | C3 | C6 | H15 | 50.8° | 59.3° |
| H2 | C3 | C6 | H16 | 68.5° | 179.2° |
| H2 | C3 | O7 | H17 | 61.0° | 59.9° |
| H3 | C13 | C10 | H21 | 1.0° | 0.0° |
| H6 | C16 | H7 | H8 | 120.0° | 120.0° |
| H9 | C18 | H10 | H11 | 120.0° | 120.0° |
| H13 | C4 | C8 | H18 | 52.1° | 59.1° |
| H13 | C4 | C8 | H19 | 171.5° | 60.9° |
| H14 | C4 | C8 | H18 | 67.7° | 179.2° |
| H14 | C4 | C8 | H19 | 51.7° | 59.3° |
