M4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| N28 | C27 | trip | 1.14Å | 1.16Å | |
| C10 | N01 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | C23 | sing | 1.43Å | 1.29Å | |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.36Å | 1.39Å | Aromatic |
| C08 | C12 | sing | 1.51Å | 1.51Å | |
| O13 | C21 | sing | 1.36Å | 1.36Å | |
| O13 | C12 | sing | 1.43Å | 1.42Å | |
| C23 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C25 | C29 | sing | 1.51Å | 1.52Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C30 | N32 | sing | 1.47Å | 1.48Å | |
| C33 | N32 | sing | 1.47Å | 1.47Å | |
| C24 | H1 | sing | 1.08Å | 1.08Å | |
| C29 | H2 | sing | 1.09Å | 1.10Å | |
| C29 | H3 | sing | 1.09Å | 1.10Å | |
| C30 | H4 | sing | 1.09Å | 1.10Å | |
| C31 | H5 | sing | 1.09Å | 1.10Å | |
| C31 | H6 | sing | 1.09Å | 1.10Å | |
| C31 | H7 | sing | 1.09Å | 1.10Å | |
| N32 | H8 | sing | 1.01Å | 1.00Å | |
| C33 | H10 | sing | 1.09Å | 1.10Å | |
| C33 | H11 | sing | 1.09Å | 1.10Å | |
| C33 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C07 | H18 | sing | 1.08Å | 1.08Å | |
| C06 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C03 | H23 | sing | 1.08Å | 1.08Å | |
| N02 | H24 | sing | 0.97Å | 1.00Å | |
| N02 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C04 | C03 | 120.5° | 120.9° |
| C11 | C04 | C05 | 120.4° | 120.9° |
| C04 | C11 | H20 | 109.5° | 109.5° |
| C04 | C11 | H21 | 109.5° | 109.5° |
| C04 | C11 | H22 | 109.5° | 109.5° |
| C03 | C04 | C05 | 119.1° | 118.3° |
| C04 | C03 | C02 | 119.4° | 119.9° |
| C04 | C03 | H23 | 120.3° | 120.0° |
| C04 | C05 | C06 | 120.6° | 121.3° |
| C04 | C05 | C10 | 119.7° | 119.2° |
| C03 | C02 | N02 | 120.2° | 119.2° |
| C03 | C02 | N01 | 120.4° | 121.5° |
| C02 | C03 | H23 | 120.3° | 120.1° |
| C05 | C06 | C07 | 120.1° | 119.6° |
| C06 | C05 | C10 | 119.7° | 119.6° |
| C05 | C06 | H19 | 119.9° | 120.2° |
| C06 | C07 | C08 | 119.9° | 120.9° |
| C06 | C07 | H18 | 120.1° | 119.5° |
| C07 | C06 | H19 | 120.0° | 120.2° |
| C05 | C10 | N01 | 120.3° | 119.9° |
| C05 | C10 | C09 | 120.3° | 119.2° |
| C07 | C08 | C09 | 120.4° | 121.0° |
| C07 | C08 | C12 | 119.3° | 119.5° |
| C08 | C07 | H18 | 120.1° | 119.6° |
| N02 | C02 | N01 | 119.5° | 119.2° |
| C02 | N02 | H24 | 109.5° | 120.0° |
| C02 | N02 | H25 | 109.5° | 120.0° |
| C02 | N01 | C10 | 121.1° | 121.3° |
| N28 | C27 | C23 | 176.9° | 179.9° |
| N01 | C10 | C09 | 119.3° | 121.0° |
| C10 | C09 | C08 | 119.6° | 119.8° |
| C10 | C09 | H17 | 120.2° | 120.1° |
| C27 | C23 | C22 | 120.0° | 120.1° |
| C27 | C23 | C24 | 120.0° | 120.2° |
| C23 | C22 | C21 | 120.3° | 119.8° |
| C22 | C23 | C24 | 120.0° | 119.7° |
| C23 | C22 | H13 | 119.8° | 120.1° |
| C22 | C21 | O13 | 119.3° | 120.0° |
| C22 | C21 | C26 | 119.9° | 120.0° |
| C21 | C22 | H13 | 119.9° | 120.1° |
| C09 | C08 | C12 | 120.3° | 119.5° |
| C08 | C09 | H17 | 120.2° | 120.1° |
| C08 | C12 | O13 | 105.9° | 109.4° |
| C08 | C12 | H15 | 110.4° | 109.5° |
| C08 | C12 | H16 | 110.4° | 109.5° |
| C21 | O13 | C12 | 122.2° | 116.9° |
| O13 | C21 | C26 | 120.7° | 119.9° |
| O13 | C12 | H15 | 110.4° | 109.5° |
| O13 | C12 | H16 | 110.3° | 109.5° |
| C23 | C24 | C25 | 119.5° | 120.0° |
| C23 | C24 | H1 | 120.2° | 120.0° |
| C21 | C26 | C25 | 120.3° | 120.2° |
| C21 | C26 | H14 | 119.8° | 119.9° |
| C24 | C25 | C26 | 120.0° | 120.2° |
| C24 | C25 | C29 | 121.2° | 119.9° |
| C25 | C24 | H1 | 120.2° | 120.0° |
| C26 | C25 | C29 | 118.9° | 119.8° |
| C25 | C26 | H14 | 119.9° | 119.9° |
| C31 | C30 | C29 | 113.6° | 109.5° |
| C31 | C30 | N32 | 109.4° | 109.5° |
| C31 | C30 | H4 | 108.5° | 109.5° |
| C30 | C31 | H5 | 109.5° | 109.5° |
| C30 | C31 | H6 | 109.5° | 109.5° |
| C30 | C31 | H7 | 109.5° | 109.5° |
| C25 | C29 | C30 | 112.7° | 109.5° |
| C25 | C29 | H2 | 108.7° | 109.5° |
| C25 | C29 | H3 | 108.7° | 109.4° |
| C29 | C30 | N32 | 107.5° | 109.5° |
| C30 | C29 | H2 | 108.7° | 109.5° |
| C30 | C29 | H3 | 108.6° | 109.5° |
| C29 | C30 | H4 | 108.6° | 109.4° |
| C30 | N32 | C33 | 110.4° | 111.0° |
| N32 | C30 | H4 | 109.2° | 109.5° |
| C30 | N32 | H8 | 109.3° | 111.0° |
| C33 | N32 | H8 | 109.2° | 111.0° |
| N32 | C33 | H10 | 109.5° | 109.4° |
| N32 | C33 | H11 | 109.4° | 109.5° |
| N32 | C33 | H12 | 109.5° | 109.5° |
| H2 | C29 | H3 | 109.5° | 109.5° |
| H5 | C31 | H6 | 109.5° | 109.4° |
| H5 | C31 | H7 | 109.5° | 109.4° |
| H6 | C31 | H7 | 109.5° | 109.5° |
| H10 | C33 | H11 | 109.5° | 109.5° |
| H10 | C33 | H12 | 109.4° | 109.5° |
| H11 | C33 | H12 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.4° |
| H20 | C11 | H22 | 109.4° | 109.4° |
| H21 | C11 | H22 | 109.5° | 109.5° |
| H24 | N02 | H25 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C04 | C03 | C05 | 179.8° | 179.9° |
| C11 | C04 | C03 | C02 | 179.6° | 179.9° |
| C11 | C04 | C05 | C06 | 0.6° | 0.1° |
| C11 | C04 | C05 | C10 | 179.6° | 179.7° |
| C04 | C11 | H20 | H21 | 120.0° | 120.0° |
| C04 | C11 | H20 | H22 | 120.0° | 120.0° |
| C04 | C11 | H21 | H22 | 120.0° | 120.0° |
| C11 | C04 | C03 | H23 | 0.4° | 0.1° |
| C04 | C03 | C02 | H23 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.6° | 180.0° |
| C03 | C04 | C05 | C10 | 0.2° | 0.3° |
| C04 | C03 | C02 | N02 | 179.8° | 180.0° |
| C04 | C03 | C02 | N01 | 0.0° | 0.0° |
| C03 | C04 | C11 | H20 | 89.9° | 90.0° |
| C03 | C04 | C11 | H21 | 150.1° | 150.0° |
| C03 | C04 | C11 | H22 | 30.1° | 30.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | C10 | 179.8° | 179.7° |
| C04 | C05 | C06 | C07 | 179.7° | 180.0° |
| C04 | C05 | C10 | N01 | 0.2° | 0.6° |
| C04 | C05 | C10 | C09 | 179.4° | 179.7° |
| C04 | C05 | C06 | H19 | 0.3° | 0.3° |
| C05 | C04 | C11 | H20 | 89.9° | 90.0° |
| C05 | C04 | C11 | H21 | 30.1° | 29.9° |
| C05 | C04 | C11 | H22 | 150.1° | 150.0° |
| C05 | C04 | C03 | H23 | 179.9° | 180.0° |
| C03 | C02 | N02 | N01 | 179.9° | 180.0° |
| C03 | C02 | N01 | C10 | 0.0° | 0.3° |
| C03 | C02 | N02 | H24 | 179.9° | 0.1° |
| C03 | C02 | N02 | H25 | 59.9° | 180.0° |
| C05 | C06 | C07 | H19 | 180.0° | 179.7° |
| C05 | C06 | C07 | C08 | 0.5° | 0.0° |
| C06 | C05 | C10 | N01 | 179.6° | 179.7° |
| C06 | C05 | C10 | C09 | 0.8° | 0.5° |
| C05 | C06 | C07 | H18 | 179.5° | 180.0° |
| C07 | C06 | C05 | C10 | 0.5° | 0.3° |
| C06 | C07 | C08 | H18 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.6° | 0.1° |
| C06 | C07 | C08 | C12 | 179.4° | 179.7° |
| C05 | C10 | N01 | C02 | 0.1° | 0.6° |
| C05 | C10 | N01 | C09 | 179.6° | 179.2° |
| C05 | C10 | C09 | C08 | 0.9° | 0.5° |
| C05 | C10 | C09 | H17 | 179.1° | 179.5° |
| C10 | C05 | C06 | H19 | 179.5° | 180.0° |
| C07 | C08 | C09 | C10 | 0.9° | 0.2° |
| C07 | C08 | C09 | C12 | 178.7° | 179.8° |
| C07 | C08 | C12 | O13 | 40.7° | 90.3° |
| C07 | C08 | C12 | H15 | 160.2° | 149.8° |
| C07 | C08 | C12 | H16 | 78.7° | 29.8° |
| C07 | C08 | C09 | H17 | 179.2° | 179.7° |
| C08 | C07 | C06 | H19 | 179.5° | 179.7° |
| N02 | C02 | N01 | C10 | 179.9° | 179.7° |
| N02 | C02 | C03 | H23 | 0.1° | 0.0° |
| C02 | N02 | H24 | H25 | 120.0° | 179.9° |
| C02 | N01 | C10 | C09 | 179.5° | 179.8° |
| N01 | C02 | C03 | H23 | 180.0° | 180.0° |
| N01 | C02 | N02 | H24 | 0.0° | 180.0° |
| N01 | C02 | N02 | H25 | 120.0° | 0.0° |
| N28 | C27 | C23 | C22 | 58.9° | 167.3° |
| N28 | C27 | C23 | C24 | 121.8° | 13.0° |
| N01 | C10 | C09 | C08 | 179.4° | 179.6° |
| N01 | C10 | C09 | H17 | 0.5° | 0.3° |
| C10 | C09 | C08 | H17 | 180.0° | 179.9° |
| C10 | C09 | C08 | C12 | 179.6° | 180.0° |
| C27 | C23 | C22 | C24 | 179.3° | 179.7° |
| C27 | C23 | C22 | C21 | 179.8° | 179.9° |
| C27 | C23 | C24 | C25 | 179.5° | 180.0° |
| C27 | C23 | C24 | H1 | 0.5° | 0.1° |
| C27 | C23 | C22 | H13 | 0.2° | 0.0° |
| C23 | C22 | C21 | H13 | 180.0° | 179.9° |
| C23 | C22 | C21 | O13 | 179.8° | 180.0° |
| C23 | C22 | C21 | C26 | 0.5° | 0.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.3° |
| C22 | C23 | C24 | H1 | 179.8° | 179.8° |
| C22 | C21 | O13 | C26 | 179.7° | 180.0° |
| C22 | C21 | O13 | C12 | 158.1° | 0.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.3° |
| C22 | C21 | C26 | C25 | 0.0° | 0.3° |
| C22 | C21 | C26 | H14 | 180.0° | 180.0° |
| C09 | C08 | C12 | O13 | 138.0° | 90.0° |
| C09 | C08 | C12 | H15 | 18.6° | 30.0° |
| C09 | C08 | C12 | H16 | 102.6° | 150.0° |
| C09 | C08 | C07 | H18 | 179.4° | 180.0° |
| C08 | C12 | O13 | C21 | 169.9° | 180.0° |
| C08 | C12 | O13 | H15 | 119.4° | 120.0° |
| C08 | C12 | O13 | H16 | 119.4° | 120.0° |
| C08 | C12 | H15 | H16 | 121.7° | 120.0° |
| C12 | C08 | C09 | H17 | 0.4° | 0.1° |
| C12 | C08 | C07 | H18 | 0.6° | 0.3° |
| O13 | C21 | C26 | C25 | 179.8° | 179.7° |
| O13 | C21 | C22 | H13 | 0.2° | 0.1° |
| O13 | C21 | C26 | H14 | 0.2° | 0.1° |
| C21 | O13 | C12 | H15 | 50.4° | 60.0° |
| C21 | O13 | C12 | H16 | 70.7° | 60.0° |
| C12 | O13 | C21 | C26 | 22.2° | 180.0° |
| O13 | C12 | H15 | H16 | 121.6° | 120.0° |
| C23 | C24 | C25 | H1 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.0° |
| C23 | C24 | C25 | C29 | 179.7° | 180.0° |
| C24 | C23 | C22 | H13 | 179.5° | 179.7° |
| C21 | C26 | C25 | C24 | 0.3° | 0.3° |
| C21 | C26 | C25 | H14 | 180.0° | 179.7° |
| C21 | C26 | C25 | C29 | 179.7° | 179.7° |
| C26 | C21 | C22 | H13 | 179.5° | 180.0° |
| C24 | C25 | C26 | C29 | 179.4° | 180.0° |
| C24 | C25 | C29 | C30 | 72.4° | 90.0° |
| C24 | C25 | C29 | H2 | 167.1° | 150.0° |
| C24 | C25 | C29 | H3 | 48.0° | 30.0° |
| C24 | C25 | C26 | H14 | 179.7° | 180.0° |
| C26 | C25 | C29 | C30 | 108.2° | 90.0° |
| C26 | C25 | C24 | H1 | 179.7° | 180.0° |
| C26 | C25 | C29 | H2 | 12.3° | 30.0° |
| C26 | C25 | C29 | H3 | 131.4° | 150.0° |
| C31 | C30 | C29 | C25 | 30.1° | 175.0° |
| C31 | C30 | C29 | N32 | 121.2° | 120.0° |
| C31 | C30 | C29 | H4 | 120.8° | 120.0° |
| C31 | C30 | N32 | H4 | 118.7° | 120.0° |
| C31 | C30 | N32 | C33 | 55.2° | 85.0° |
| C31 | C30 | C29 | H2 | 90.4° | 55.0° |
| C31 | C30 | C29 | H3 | 150.6° | 65.0° |
| C30 | C31 | H5 | H6 | 120.0° | 120.0° |
| C30 | C31 | H5 | H7 | 120.0° | 120.0° |
| C30 | C31 | H6 | H7 | 120.0° | 120.1° |
| C31 | C30 | N32 | H8 | 64.9° | 38.9° |
| C25 | C29 | C30 | H2 | 120.5° | 120.0° |
| C25 | C29 | C30 | H3 | 120.5° | 119.9° |
| C25 | C29 | C30 | N32 | 151.2° | 65.0° |
| C29 | C25 | C24 | H1 | 0.3° | 0.0° |
| C25 | C29 | H2 | H3 | 118.5° | 120.0° |
| C25 | C29 | C30 | H4 | 90.7° | 55.1° |
| C29 | C25 | C26 | H14 | 0.3° | 0.0° |
| C29 | C30 | N32 | H4 | 117.6° | 120.0° |
| C29 | C30 | N32 | C33 | 179.0° | 155.0° |
| C30 | C29 | H2 | H3 | 118.5° | 120.0° |
| C29 | C30 | C31 | H5 | 180.0° | 60.0° |
| C29 | C30 | C31 | H6 | 60.0° | 60.0° |
| C29 | C30 | C31 | H7 | 60.0° | 179.9° |
| C29 | C30 | N32 | H8 | 58.8° | 81.1° |
| C30 | N32 | C33 | H8 | 120.2° | 123.9° |
| N32 | C30 | C29 | H2 | 30.8° | 175.0° |
| N32 | C30 | C29 | H3 | 88.3° | 55.0° |
| N32 | C30 | C31 | H5 | 59.9° | 180.0° |
| N32 | C30 | C31 | H6 | 179.9° | 60.0° |
| N32 | C30 | C31 | H7 | 60.1° | 60.0° |
| C30 | N32 | C33 | H10 | 180.0° | 60.1° |
| C30 | N32 | C33 | H11 | 60.0° | 59.9° |
| C30 | N32 | C33 | H12 | 60.0° | 180.0° |
| C33 | N32 | C30 | H4 | 63.4° | 35.0° |
| N32 | C33 | H10 | H11 | 120.0° | 120.0° |
| N32 | C33 | H10 | H12 | 120.0° | 120.0° |
| N32 | C33 | H11 | H12 | 120.0° | 120.0° |
| H2 | C29 | C30 | H4 | 148.8° | 64.9° |
| H3 | C29 | C30 | H4 | 29.7° | 175.0° |
| H4 | C30 | C31 | H5 | 59.2° | 60.0° |
| H4 | C30 | C31 | H6 | 60.8° | 180.0° |
| H4 | C30 | C31 | H7 | 179.2° | 60.0° |
| H4 | C30 | N32 | H8 | 176.4° | 158.9° |
| H5 | C31 | H6 | H7 | 120.0° | 119.9° |
| H8 | N32 | C33 | H10 | 59.8° | 176.0° |
| H8 | N32 | C33 | H11 | 179.9° | 64.0° |
| H8 | N32 | C33 | H12 | 60.2° | 56.1° |
| H10 | C33 | H11 | H12 | 120.0° | 120.0° |
| H18 | C07 | C06 | H19 | 0.5° | 0.3° |
| H20 | C11 | H21 | H22 | 120.0° | 119.9° |
