M4P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C6 | sing | 1.38Å | 1.33Å | |
| N2 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C5 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
| O | C7 | doub | 1.22Å | 1.23Å | |
| C5 | N1 | sing | 1.39Å | 1.36Å | |
| C5 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | C7 | sing | 1.35Å | 1.41Å | |
| N4 | N6 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.39Å | 1.40Å | |
| C7 | N5 | sing | 1.35Å | 1.36Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C8 | sing | 1.40Å | 1.40Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | O1 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | O1 | sing | 1.36Å | 1.36Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.43Å | 1.44Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| C13 | O3 | sing | 1.34Å | 1.32Å | |
| C | N | trip | 1.14Å | 1.15Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C6 | N2 | 127.8° | 126.1° |
| N3 | C6 | N4 | 122.9° | 126.1° |
| C6 | N3 | H7 | 109.5° | 120.0° |
| C6 | N3 | H8 | 109.4° | 120.0° |
| C6 | N2 | C5 | 102.2° | 109.7° |
| N2 | C6 | N4 | 109.3° | 107.8° |
| N2 | C5 | N1 | 119.3° | 125.4° |
| N2 | C5 | N6 | 117.2° | 109.2° |
| C6 | N4 | C7 | 129.4° | 126.9° |
| C6 | N4 | N6 | 110.5° | 106.2° |
| O | C7 | N4 | 120.6° | 120.0° |
| O | C7 | N5 | 125.5° | 120.0° |
| N1 | C5 | N6 | 123.4° | 125.4° |
| C5 | N1 | C4 | 131.6° | 119.9° |
| C5 | N1 | H2 | 114.2° | 120.0° |
| C5 | N6 | N4 | 100.8° | 107.0° |
| C7 | N4 | N6 | 120.1° | 126.9° |
| N4 | C7 | N5 | 113.9° | 120.0° |
| N1 | C4 | C16 | 118.2° | 119.9° |
| N1 | C4 | C3 | 122.2° | 119.9° |
| C4 | N1 | H2 | 114.2° | 120.0° |
| C7 | N5 | C8 | 122.3° | 120.0° |
| C7 | N5 | H15 | 118.9° | 120.0° |
| C14 | C15 | C8 | 120.2° | 119.9° |
| C15 | C14 | C11 | 119.3° | 120.0° |
| C15 | C14 | H9 | 120.4° | 119.9° |
| C14 | C15 | H10 | 119.9° | 120.0° |
| C15 | C8 | N5 | 123.6° | 120.0° |
| C15 | C8 | C9 | 119.9° | 120.0° |
| C8 | C15 | H10 | 119.9° | 120.0° |
| C4 | C16 | C17 | 120.0° | 120.1° |
| C16 | C4 | C3 | 119.5° | 120.2° |
| C4 | C16 | H11 | 120.0° | 120.0° |
| C16 | C17 | C1 | 120.1° | 119.9° |
| C17 | C16 | H11 | 120.0° | 119.9° |
| C16 | C17 | H12 | 119.9° | 120.1° |
| C14 | C11 | O1 | 118.1° | 120.0° |
| C14 | C11 | C10 | 120.5° | 120.0° |
| C11 | C14 | H9 | 120.3° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.1° |
| C4 | C3 | H14 | 119.7° | 120.0° |
| N5 | C8 | C9 | 116.4° | 120.0° |
| C8 | N5 | H15 | 118.9° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C8 | C9 | H3 | 120.0° | 120.0° |
| C17 | C1 | C2 | 120.0° | 119.9° |
| C17 | C1 | C | 120.5° | 120.1° |
| C1 | C17 | H12 | 120.0° | 120.0° |
| O1 | C12 | C13 | 103.9° | 109.5° |
| C12 | O1 | C11 | 126.2° | 117.0° |
| O1 | C12 | H5 | 110.8° | 109.5° |
| O1 | C12 | H6 | 110.9° | 109.4° |
| C12 | C13 | O2 | 125.1° | 120.1° |
| C12 | C13 | O3 | 111.4° | 119.9° |
| C13 | C12 | H5 | 110.8° | 109.5° |
| C13 | C12 | H6 | 110.8° | 109.5° |
| C3 | C2 | C1 | 119.8° | 119.9° |
| C3 | C2 | H13 | 120.1° | 120.0° |
| C2 | C3 | H14 | 119.7° | 120.0° |
| O1 | C11 | C10 | 121.5° | 120.0° |
| C11 | C10 | C9 | 120.1° | 120.0° |
| C11 | C10 | H4 | 119.9° | 120.0° |
| C2 | C1 | C | 119.5° | 120.1° |
| C1 | C2 | H13 | 120.1° | 120.0° |
| C1 | C | N | 179.2° | 179.9° |
| C10 | C9 | H3 | 120.0° | 120.0° |
| C9 | C10 | H4 | 120.0° | 120.0° |
| O2 | C13 | O3 | 123.5° | 120.0° |
| C13 | O3 | H1 | 109.5° | 116.9° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | N3 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C6 | N2 | N4 | 179.1° | 179.9° |
| N3 | C6 | N2 | C5 | 179.6° | 179.9° |
| N3 | C6 | N4 | C7 | 1.0° | 0.1° |
| N3 | C6 | N4 | N6 | 179.7° | 180.0° |
| C6 | N3 | H7 | H8 | 120.0° | 180.0° |
| C6 | N2 | C5 | N1 | 179.1° | 180.0° |
| C6 | N2 | C5 | N6 | 1.2° | 0.3° |
| N2 | C6 | N4 | C7 | 179.8° | 180.0° |
| N2 | C6 | N4 | N6 | 1.2° | 0.1° |
| N2 | C6 | N3 | H7 | 0.0° | 180.0° |
| N2 | C6 | N3 | H8 | 120.0° | 0.0° |
| C5 | N2 | C6 | N4 | 1.3° | 0.2° |
| N2 | C5 | N1 | N6 | 177.8° | 179.7° |
| N2 | C5 | N6 | N4 | 0.5° | 0.2° |
| N2 | C5 | N1 | C4 | 170.2° | 5.9° |
| N2 | C5 | N1 | H2 | 9.8° | 174.0° |
| C6 | N4 | C7 | O | 0.7° | 0.1° |
| C6 | N4 | N6 | C5 | 0.4° | 0.1° |
| C6 | N4 | C7 | N6 | 178.5° | 179.9° |
| C6 | N4 | C7 | N5 | 178.6° | 179.9° |
| N4 | C6 | N3 | H7 | 178.9° | 0.0° |
| N4 | C6 | N3 | H8 | 61.1° | 180.0° |
| O | C7 | N4 | N5 | 179.4° | 180.0° |
| O | C7 | N4 | N6 | 179.3° | 180.0° |
| O | C7 | N5 | C8 | 0.4° | 4.5° |
| O | C7 | N5 | H15 | 179.6° | 175.5° |
| N1 | C5 | N6 | N4 | 178.3° | 179.9° |
| C5 | N1 | C4 | H2 | 180.0° | 180.0° |
| C5 | N1 | C4 | C16 | 170.5° | 154.3° |
| C5 | N1 | C4 | C3 | 10.5° | 25.5° |
| C5 | N6 | N4 | C7 | 179.2° | 179.9° |
| N6 | C5 | N1 | C4 | 12.0° | 174.4° |
| N6 | C5 | N1 | H2 | 168.0° | 5.6° |
| N4 | C7 | N5 | C8 | 178.9° | 175.5° |
| N4 | C7 | N5 | H15 | 1.1° | 4.5° |
| N6 | N4 | C7 | N5 | 0.1° | 0.0° |
| N1 | C4 | C16 | C3 | 179.0° | 179.8° |
| N1 | C4 | C16 | C17 | 179.3° | 179.7° |
| N1 | C4 | C3 | C2 | 179.4° | 180.0° |
| N1 | C4 | C16 | H11 | 0.7° | 0.3° |
| N1 | C4 | C3 | H14 | 0.6° | 0.0° |
| C7 | N5 | C8 | C15 | 71.0° | 35.3° |
| C7 | N5 | C8 | H15 | 180.0° | 180.0° |
| C7 | N5 | C8 | C9 | 107.0° | 144.8° |
| C14 | C15 | C8 | H10 | 180.0° | 179.9° |
| C15 | C14 | C11 | H9 | 180.0° | 180.0° |
| C14 | C15 | C8 | N5 | 178.9° | 179.7° |
| C14 | C15 | C8 | C9 | 0.9° | 0.1° |
| C15 | C14 | C11 | O1 | 179.9° | 180.0° |
| C15 | C14 | C11 | C10 | 0.9° | 0.1° |
| C8 | C15 | C14 | C11 | 0.2° | 0.1° |
| C15 | C8 | N5 | C9 | 178.1° | 179.8° |
| C15 | C8 | C9 | C10 | 1.4° | 0.1° |
| C15 | C8 | C9 | H3 | 178.6° | 180.0° |
| C8 | C15 | C14 | H9 | 179.8° | 180.0° |
| C15 | C8 | N5 | H15 | 109.0° | 144.7° |
| C4 | C16 | C17 | H11 | 180.0° | 180.0° |
| C4 | C16 | C17 | C1 | 0.2° | 0.1° |
| C16 | C4 | C3 | C2 | 0.4° | 0.2° |
| C16 | C4 | N1 | H2 | 9.5° | 25.7° |
| C4 | C16 | C17 | H12 | 179.8° | 180.0° |
| C16 | C4 | C3 | H14 | 179.6° | 179.8° |
| C17 | C16 | C4 | C3 | 0.3° | 0.1° |
| C16 | C17 | C1 | H12 | 180.0° | 179.9° |
| C16 | C17 | C1 | C2 | 0.6° | 0.2° |
| C16 | C17 | C1 | C | 180.0° | 179.7° |
| C14 | C11 | O1 | C12 | 7.3° | 0.1° |
| C14 | C11 | O1 | C10 | 179.0° | 179.9° |
| C14 | C11 | C10 | C9 | 0.5° | 0.1° |
| C14 | C11 | C10 | H4 | 179.5° | 180.0° |
| C11 | C14 | C15 | H10 | 179.8° | 180.0° |
| C4 | C3 | C2 | H14 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.4° |
| C3 | C4 | N1 | H2 | 169.5° | 154.5° |
| C3 | C4 | C16 | H11 | 179.7° | 179.9° |
| C4 | C3 | C2 | H13 | 180.0° | 179.5° |
| N5 | C8 | C9 | C10 | 179.5° | 179.7° |
| N5 | C8 | C9 | H3 | 0.5° | 0.2° |
| N5 | C8 | C15 | H10 | 1.1° | 0.2° |
| C8 | C9 | C10 | C11 | 0.7° | 0.1° |
| C8 | C9 | C10 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | H4 | 179.3° | 180.0° |
| C9 | C8 | C15 | H10 | 179.1° | 180.0° |
| C9 | C8 | N5 | H15 | 72.9° | 35.2° |
| C17 | C1 | C2 | C3 | 0.4° | 0.4° |
| C17 | C1 | C2 | C | 179.4° | 179.6° |
| C17 | C1 | C | N | 162.3° | 136.4° |
| C1 | C17 | C16 | H11 | 179.8° | 179.9° |
| C17 | C1 | C2 | H13 | 179.5° | 179.5° |
| O1 | C12 | C13 | H5 | 119.1° | 120.0° |
| O1 | C12 | C13 | H6 | 119.1° | 119.9° |
| C12 | O1 | C11 | C10 | 171.7° | 180.0° |
| O1 | C12 | C13 | O2 | 132.8° | 0.0° |
| O1 | C12 | C13 | O3 | 45.1° | 180.0° |
| O1 | C12 | H5 | H6 | 122.6° | 119.9° |
| C13 | C12 | O1 | C11 | 166.3° | 179.9° |
| C12 | C13 | O2 | O3 | 177.7° | 180.0° |
| C12 | C13 | O3 | H1 | 178.0° | 180.0° |
| C13 | C12 | H5 | H6 | 122.6° | 120.1° |
| C3 | C2 | C1 | H13 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 179.9° | 180.0° |
| O1 | C11 | C10 | C9 | 179.4° | 180.0° |
| O1 | C11 | C10 | H4 | 0.6° | 0.1° |
| C11 | O1 | C12 | H5 | 74.7° | 59.9° |
| C11 | O1 | C12 | H6 | 47.1° | 60.1° |
| O1 | C11 | C14 | H9 | 0.1° | 0.1° |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C11 | C10 | C9 | H3 | 179.3° | 180.0° |
| C10 | C11 | C14 | H9 | 179.1° | 180.0° |
| C2 | C1 | C | N | 17.1° | 44.1° |
| C2 | C1 | C17 | H12 | 179.4° | 179.8° |
| C1 | C2 | C3 | H14 | 179.9° | 179.6° |
| C | C1 | C17 | H12 | 0.0° | 0.2° |
| C | C1 | C2 | H13 | 0.1° | 0.0° |
| O2 | C13 | O3 | H1 | 0.0° | 0.0° |
| O2 | C13 | C12 | H5 | 13.7° | 120.0° |
| O2 | C13 | C12 | H6 | 108.1° | 119.9° |
| O3 | C13 | C12 | H5 | 164.2° | 60.0° |
| O3 | C13 | C12 | H6 | 74.0° | 60.0° |
| H3 | C9 | C10 | H4 | 0.7° | 0.1° |
| H9 | C14 | C15 | H10 | 0.2° | 0.1° |
| H11 | C16 | C17 | H12 | 0.2° | 0.0° |
| H13 | C2 | C3 | H14 | 0.1° | 0.5° |
