JME
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C9 | sing | 1.48Å | 1.49Å | |
| C1 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C5 | sing | 1.47Å | 1.48Å | |
| C2 | N12 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| N4 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| N4 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N17 | sing | 1.35Å | 1.34Å | |
| C5 | O21 | doub | 1.22Å | 1.22Å | |
| N6 | C11 | sing | 1.34Å | 1.35Å | Aromatic |
| C7 | C10 | sing | 1.47Å | 1.48Å | Aromatic |
| C7 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C19 | sing | 1.43Å | 1.44Å | |
| C8 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | O22 | doub | 1.22Å | 1.22Å | |
| C9 | N18 | sing | 1.35Å | 1.35Å | |
| C10 | N17 | sing | 1.39Å | 1.39Å | |
| C11 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | C23 | sing | 1.48Å | 1.47Å | |
| N12 | N13 | sing | 1.40Å | 1.39Å | Aromatic |
| N12 | C27 | sing | 1.47Å | 1.47Å | |
| N13 | C15 | doub | 1.31Å | 1.31Å | Aromatic |
| N18 | C25 | sing | 1.48Å | 1.48Å | |
| N18 | C26 | sing | 1.48Å | 1.48Å | |
| C19 | N20 | trip | 1.14Å | 1.14Å | |
| C23 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.54Å | 1.54Å | |
| C24 | C26 | sing | 1.54Å | 1.55Å | |
| C28 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N17 | H10 | sing | 0.97Å | 1.00Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| C32 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C9 | 130.2° | 126.4° |
| C2 | C1 | C15 | 106.5° | 107.2° |
| C1 | C2 | C5 | 128.5° | 126.5° |
| C1 | C2 | N12 | 106.5° | 107.0° |
| C9 | C1 | C15 | 123.3° | 126.4° |
| C1 | C9 | O22 | 122.6° | 120.0° |
| C1 | C9 | N18 | 119.7° | 120.0° |
| C1 | C15 | N13 | 108.5° | 108.5° |
| C1 | C15 | H2 | 125.7° | 125.7° |
| C5 | C2 | N12 | 125.0° | 126.5° |
| C2 | C5 | N17 | 119.0° | 120.0° |
| C2 | C5 | O21 | 121.4° | 120.0° |
| C2 | N12 | N13 | 108.5° | 108.2° |
| C2 | N12 | C27 | 125.9° | 125.9° |
| N6 | C3 | C8 | 131.4° | 131.3° |
| N6 | C3 | N4 | 107.9° | 108.2° |
| C3 | N6 | C11 | 107.8° | 109.2° |
| C8 | C3 | N4 | 120.6° | 120.4° |
| C3 | C8 | C10 | 118.2° | 119.6° |
| C3 | C8 | H1 | 120.9° | 120.2° |
| C3 | N4 | C14 | 122.2° | 121.3° |
| C3 | N4 | C16 | 107.9° | 107.2° |
| C14 | N4 | C16 | 129.9° | 131.5° |
| N4 | C14 | C7 | 119.5° | 120.6° |
| N4 | C14 | H8 | 120.3° | 119.7° |
| N4 | C16 | C11 | 106.0° | 107.0° |
| N4 | C16 | H9 | 127.0° | 126.5° |
| N17 | C5 | O21 | 119.7° | 120.0° |
| C5 | N17 | C10 | 125.6° | 120.0° |
| C5 | N17 | H10 | 117.2° | 120.0° |
| N6 | C11 | C16 | 110.4° | 108.4° |
| N6 | C11 | C23 | 126.7° | 125.9° |
| C10 | C7 | C14 | 120.0° | 119.3° |
| C10 | C7 | C19 | 121.3° | 120.4° |
| C7 | C10 | C8 | 119.5° | 118.8° |
| C7 | C10 | N17 | 118.6° | 120.6° |
| C14 | C7 | C19 | 118.7° | 120.3° |
| C7 | C14 | H8 | 120.3° | 119.7° |
| C7 | C19 | N20 | 178.7° | 179.9° |
| C8 | C10 | N17 | 121.9° | 120.6° |
| C10 | C8 | H1 | 120.9° | 120.2° |
| O22 | C9 | N18 | 117.7° | 120.0° |
| C9 | N18 | C25 | 134.7° | 134.5° |
| C9 | N18 | C26 | 135.7° | 134.5° |
| C10 | N17 | H10 | 117.2° | 120.0° |
| C16 | C11 | C23 | 122.7° | 125.8° |
| C11 | C16 | H9 | 127.0° | 126.5° |
| C11 | C23 | C29 | 118.1° | 120.1° |
| C11 | C23 | C28 | 120.0° | 120.2° |
| N13 | N12 | C27 | 125.2° | 125.9° |
| N12 | N13 | C15 | 109.9° | 109.2° |
| N12 | C27 | H13 | 109.5° | 109.4° |
| N12 | C27 | H14 | 109.5° | 109.4° |
| N12 | C27 | H15 | 109.5° | 109.4° |
| N13 | C15 | H2 | 125.7° | 125.8° |
| C25 | N18 | C26 | 89.6° | 91.0° |
| N18 | C25 | C24 | 89.1° | 86.1° |
| N18 | C25 | H11 | 114.3° | 113.7° |
| N18 | C25 | H12 | 114.3° | 113.8° |
| N18 | C26 | C24 | 88.5° | 86.1° |
| N18 | C26 | H5 | 114.4° | 113.8° |
| N18 | C26 | H6 | 114.4° | 113.9° |
| C29 | C23 | C28 | 121.5° | 119.7° |
| C23 | C29 | C30 | 119.4° | 119.8° |
| C23 | C29 | H16 | 120.3° | 120.1° |
| C23 | C28 | C31 | 118.1° | 119.9° |
| C23 | C28 | H7 | 121.0° | 120.0° |
| C25 | C24 | C26 | 84.8° | 86.3° |
| C25 | C24 | H3 | 115.2° | 113.8° |
| C25 | C24 | H4 | 115.2° | 113.8° |
| C24 | C25 | H11 | 114.3° | 113.7° |
| C24 | C25 | H12 | 114.3° | 113.8° |
| C26 | C24 | H3 | 115.2° | 113.8° |
| C26 | C24 | H4 | 115.2° | 113.7° |
| C24 | C26 | H5 | 114.4° | 113.8° |
| C24 | C26 | H6 | 114.4° | 113.7° |
| C28 | C31 | C32 | 120.2° | 120.1° |
| C31 | C28 | H7 | 120.9° | 120.1° |
| C28 | C31 | H18 | 119.9° | 119.9° |
| C29 | C30 | C32 | 119.3° | 120.2° |
| C30 | C29 | H16 | 120.3° | 120.1° |
| C29 | C30 | H17 | 120.3° | 119.9° |
| C30 | C32 | C31 | 121.4° | 120.2° |
| C32 | C30 | H17 | 120.4° | 119.9° |
| C30 | C32 | H19 | 119.3° | 119.9° |
| C32 | C31 | H18 | 119.9° | 119.9° |
| C31 | C32 | H19 | 119.3° | 119.9° |
| H3 | C24 | H4 | 109.5° | 113.0° |
| H5 | C26 | H6 | 109.4° | 112.9° |
| H11 | C25 | H12 | 109.4° | 113.0° |
| H13 | C27 | H14 | 109.5° | 109.5° |
| H13 | C27 | H15 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C9 | C15 | 179.7° | 179.7° |
| C1 | C2 | C5 | N12 | 179.5° | 180.0° |
| C1 | C2 | C5 | N17 | 34.4° | 172.6° |
| C1 | C2 | C5 | O21 | 146.8° | 7.1° |
| C2 | C1 | C9 | O22 | 33.2° | 0.0° |
| C2 | C1 | C9 | N18 | 146.8° | 180.0° |
| C1 | C2 | N12 | N13 | 0.5° | 0.0° |
| C1 | C2 | N12 | C27 | 173.5° | 179.7° |
| C2 | C1 | C15 | N13 | 0.5° | 0.4° |
| C2 | C1 | C15 | H2 | 179.6° | 180.0° |
| C9 | C1 | C2 | C5 | 0.9° | 0.0° |
| C9 | C1 | C2 | N12 | 179.6° | 180.0° |
| C1 | C9 | O22 | N18 | 180.0° | 180.0° |
| C9 | C1 | C15 | N13 | 179.7° | 179.8° |
| C1 | C9 | N18 | C25 | 179.1° | 180.0° |
| C1 | C9 | N18 | C26 | 2.2° | 0.0° |
| C9 | C1 | C15 | H2 | 0.2° | 0.2° |
| C15 | C1 | C2 | C5 | 178.9° | 179.8° |
| C15 | C1 | C2 | N12 | 0.6° | 0.3° |
| C15 | C1 | C9 | O22 | 147.0° | 179.8° |
| C15 | C1 | C9 | N18 | 33.0° | 0.3° |
| C1 | C15 | N13 | N12 | 0.2° | 0.4° |
| C1 | C15 | N13 | H2 | 180.0° | 179.6° |
| C2 | C5 | N17 | O21 | 178.8° | 179.7° |
| C2 | C5 | N17 | C10 | 177.8° | 174.6° |
| C5 | C2 | N12 | N13 | 179.0° | 180.0° |
| C5 | C2 | N12 | C27 | 6.0° | 0.3° |
| C2 | C5 | N17 | H10 | 2.2° | 5.4° |
| N12 | C2 | C5 | N17 | 146.1° | 7.4° |
| N12 | C2 | C5 | O21 | 32.7° | 172.9° |
| C2 | N12 | N13 | C27 | 173.1° | 179.7° |
| C2 | N12 | N13 | C15 | 0.2° | 0.3° |
| C2 | N12 | C27 | H13 | 171.9° | 82.4° |
| C2 | N12 | C27 | H14 | 51.8° | 37.6° |
| C2 | N12 | C27 | H15 | 68.1° | 157.6° |
| N6 | C3 | C8 | N4 | 180.0° | 179.9° |
| N6 | C3 | N4 | C14 | 179.2° | 180.0° |
| N6 | C3 | N4 | C16 | 1.2° | 0.0° |
| N6 | C3 | C8 | C10 | 179.2° | 180.0° |
| C3 | N6 | C11 | C16 | 1.2° | 0.0° |
| C3 | N6 | C11 | C23 | 176.3° | 179.9° |
| N6 | C3 | C8 | H1 | 0.8° | 0.0° |
| C8 | C3 | N4 | C14 | 0.7° | 0.1° |
| C8 | C3 | N4 | C16 | 178.8° | 180.0° |
| C8 | C3 | N6 | C11 | 180.0° | 180.0° |
| C3 | C8 | C10 | C7 | 2.1° | 0.1° |
| C3 | C8 | C10 | H1 | 180.0° | 179.9° |
| C3 | C8 | C10 | N17 | 178.0° | 180.0° |
| C3 | N4 | C14 | C16 | 177.6° | 179.9° |
| N4 | C3 | N6 | C11 | 0.0° | 0.0° |
| C3 | N4 | C14 | C7 | 1.0° | 0.0° |
| N4 | C3 | C8 | C10 | 0.9° | 0.1° |
| C3 | N4 | C16 | C11 | 1.9° | 0.0° |
| N4 | C3 | C8 | H1 | 179.1° | 180.0° |
| C3 | N4 | C14 | H8 | 179.1° | 179.9° |
| C3 | N4 | C16 | H9 | 178.1° | 180.0° |
| N4 | C14 | C7 | C10 | 0.4° | 0.0° |
| N4 | C14 | C7 | H8 | 180.0° | 180.0° |
| N4 | C14 | C7 | C19 | 179.8° | 179.7° |
| C14 | N4 | C16 | C11 | 179.7° | 180.0° |
| C14 | N4 | C16 | H9 | 0.3° | 0.0° |
| N4 | C16 | C11 | N6 | 1.9° | 0.0° |
| C16 | N4 | C14 | C7 | 178.5° | 180.0° |
| N4 | C16 | C11 | H9 | 180.0° | 180.0° |
| N4 | C16 | C11 | C23 | 177.2° | 180.0° |
| C16 | N4 | C14 | H8 | 1.5° | 0.0° |
| C5 | N17 | C10 | C7 | 170.6° | 59.4° |
| C5 | N17 | C10 | C8 | 13.5° | 120.5° |
| C5 | N17 | C10 | H10 | 180.0° | 180.0° |
| O21 | C5 | N17 | C10 | 3.3° | 5.1° |
| O21 | C5 | N17 | H10 | 176.7° | 174.9° |
| N6 | C11 | C16 | C23 | 175.3° | 180.0° |
| N6 | C11 | C23 | C29 | 15.7° | 0.0° |
| N6 | C11 | C23 | C28 | 170.9° | 180.0° |
| N6 | C11 | C16 | H9 | 178.0° | 180.0° |
| C10 | C7 | C14 | C19 | 179.8° | 179.7° |
| C7 | C10 | C8 | N17 | 175.8° | 179.9° |
| C10 | C7 | C19 | N20 | 172.9° | 94.6° |
| C7 | C10 | C8 | H1 | 177.9° | 180.0° |
| C10 | C7 | C14 | H8 | 179.6° | 179.9° |
| C7 | C10 | N17 | H10 | 9.4° | 120.6° |
| C14 | C7 | C10 | C8 | 1.9° | 0.0° |
| C14 | C7 | C10 | N17 | 177.9° | 180.0° |
| C14 | C7 | C19 | N20 | 6.9° | 85.1° |
| C19 | C7 | C10 | C8 | 178.2° | 179.8° |
| C19 | C7 | C10 | N17 | 2.2° | 0.3° |
| C19 | C7 | C14 | H8 | 0.2° | 0.2° |
| C8 | C10 | N17 | H10 | 166.4° | 59.5° |
| O22 | C9 | N18 | C25 | 0.9° | 0.1° |
| O22 | C9 | N18 | C26 | 177.8° | 180.0° |
| C9 | N18 | C25 | C26 | 177.8° | 179.9° |
| C9 | N18 | C25 | C24 | 156.2° | 155.4° |
| C9 | N18 | C26 | C24 | 156.3° | 155.4° |
| C9 | N18 | C26 | H5 | 40.0° | 90.3° |
| C9 | N18 | C26 | H6 | 87.4° | 41.1° |
| C9 | N18 | C25 | H11 | 87.4° | 41.1° |
| C9 | N18 | C25 | H12 | 39.8° | 90.3° |
| N17 | C10 | C8 | H1 | 2.0° | 0.0° |
| C16 | C11 | C23 | C29 | 158.7° | 180.0° |
| C16 | C11 | C23 | C28 | 14.6° | 0.1° |
| C11 | C23 | C29 | C28 | 173.2° | 179.9° |
| C11 | C23 | C28 | C31 | 177.7° | 180.0° |
| C11 | C23 | C29 | C30 | 177.2° | 180.0° |
| C11 | C23 | C28 | H7 | 2.4° | 0.4° |
| C23 | C11 | C16 | H9 | 2.8° | 0.0° |
| C11 | C23 | C29 | H16 | 2.8° | 0.1° |
| N12 | N13 | C15 | H2 | 179.9° | 180.0° |
| N13 | N12 | C27 | H13 | 0.0° | 97.3° |
| N13 | N12 | C27 | H14 | 120.0° | 142.7° |
| N13 | N12 | C27 | H15 | 120.0° | 22.7° |
| C27 | N12 | N13 | C15 | 173.3° | 180.0° |
| N12 | C27 | H13 | H14 | 120.0° | 120.0° |
| N12 | C27 | H13 | H15 | 120.0° | 119.9° |
| N12 | C27 | H14 | H15 | 120.0° | 120.0° |
| N18 | C25 | C24 | H11 | 116.4° | 114.2° |
| N18 | C25 | C24 | H12 | 116.4° | 114.3° |
| C25 | N18 | C26 | C24 | 21.5° | 24.7° |
| N18 | C25 | C24 | H3 | 136.2° | 90.7° |
| N18 | C25 | C24 | H4 | 94.8° | 137.9° |
| C25 | N18 | C26 | H5 | 137.8° | 89.7° |
| C25 | N18 | C26 | H6 | 94.8° | 139.0° |
| N18 | C25 | H11 | H12 | 129.7° | 131.7° |
| N18 | C26 | C24 | H5 | 116.3° | 114.3° |
| N18 | C26 | C24 | H6 | 116.3° | 114.4° |
| N18 | C26 | C24 | H3 | 136.1° | 90.7° |
| N18 | C26 | C24 | H4 | 94.9° | 138.0° |
| N18 | C26 | H5 | H6 | 129.9° | 131.8° |
| C26 | N18 | C25 | H11 | 94.8° | 139.0° |
| C26 | N18 | C25 | H12 | 138.0° | 89.7° |
| C29 | C23 | C28 | C31 | 4.6° | 0.1° |
| C23 | C29 | C30 | H16 | 180.0° | 179.9° |
| C23 | C29 | C30 | C32 | 1.4° | 0.1° |
| C29 | C23 | C28 | H7 | 175.5° | 179.7° |
| C23 | C29 | C30 | H17 | 178.6° | 179.9° |
| C23 | C28 | C31 | H7 | 180.0° | 179.6° |
| C28 | C23 | C29 | C30 | 4.0° | 0.1° |
| C23 | C28 | C31 | C32 | 2.6° | 0.0° |
| C28 | C23 | C29 | H16 | 176.0° | 180.0° |
| C23 | C28 | C31 | H18 | 177.4° | 179.6° |
| C25 | C24 | C26 | H3 | 115.5° | 114.4° |
| C25 | C24 | C26 | H4 | 115.5° | 114.3° |
| C25 | C24 | H3 | H4 | 131.8° | 131.7° |
| C25 | C24 | C26 | H5 | 136.9° | 90.7° |
| C25 | C24 | C26 | H6 | 95.7° | 138.1° |
| C24 | C25 | H11 | H12 | 129.7° | 131.8° |
| C26 | C24 | H3 | H4 | 131.8° | 131.6° |
| C24 | C26 | H5 | H6 | 129.9° | 131.6° |
| C26 | C24 | C25 | H11 | 95.7° | 137.9° |
| C26 | C24 | C25 | H12 | 137.1° | 90.7° |
| C28 | C31 | C32 | C30 | 0.1° | 0.0° |
| C28 | C31 | C32 | H18 | 180.0° | 179.7° |
| C28 | C31 | C32 | H19 | 179.9° | 180.0° |
| C29 | C30 | C32 | H17 | 180.0° | 180.0° |
| C29 | C30 | C32 | C31 | 0.5° | 0.1° |
| C29 | C30 | C32 | H19 | 179.5° | 179.9° |
| C30 | C32 | C31 | H19 | 180.0° | 180.0° |
| C32 | C30 | C29 | H16 | 178.6° | 180.0° |
| C30 | C32 | C31 | H18 | 179.9° | 179.6° |
| C32 | C31 | C28 | H7 | 177.4° | 179.7° |
| C31 | C32 | C30 | H17 | 179.5° | 180.0° |
| H3 | C24 | C26 | H5 | 107.6° | 154.9° |
| H3 | C24 | C26 | H6 | 19.8° | 23.7° |
| H3 | C24 | C25 | H11 | 19.8° | 23.5° |
| H3 | C24 | C25 | H12 | 107.4° | 154.9° |
| H4 | C24 | C26 | H5 | 21.4° | 23.7° |
| H4 | C24 | C26 | H6 | 148.8° | 107.6° |
| H4 | C24 | C25 | H11 | 148.8° | 107.8° |
| H4 | C24 | C25 | H12 | 21.6° | 23.6° |
| H7 | C28 | C31 | H18 | 2.6° | 0.0° |
| H13 | C27 | H14 | H15 | 120.0° | 120.1° |
| H16 | C29 | C30 | H17 | 1.4° | 0.0° |
| H17 | C30 | C32 | H19 | 0.5° | 0.0° |
| H18 | C31 | C32 | H19 | 0.1° | 0.4° |
