JMU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.47Å | Aromatic |
| C1 | C9 | sing | 1.47Å | 1.48Å | |
| C1 | C15 | doub | 1.37Å | 1.37Å | Aromatic |
| C2 | C5 | sing | 1.48Å | 1.47Å | |
| C2 | N12 | doub | 1.32Å | 1.30Å | 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 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| N4 | C14 | sing | 1.36Å | 1.34Å | Aromatic |
| C5 | N17 | sing | 1.35Å | 1.33Å | |
| C5 | O21 | doub | 1.22Å | 1.20Å | |
| N6 | C11 | sing | 1.34Å | 1.35Å | Aromatic |
| C7 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C19 | sing | 1.43Å | 1.42Å | |
| C7 | C10 | sing | 1.47Å | 1.46Å | Aromatic |
| C8 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | O22 | doub | 1.22Å | 1.22Å | |
| C9 | N18 | sing | 1.35Å | 1.34Å | |
| C10 | N17 | sing | 1.39Å | 1.38Å | |
| C11 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C23 | sing | 1.48Å | 1.47Å | |
| N12 | N13 | sing | 1.28Å | 1.29Å | Aromatic |
| N13 | C15 | sing | 1.34Å | 1.34Å | Aromatic |
| N13 | C34 | sing | 1.46Å | 1.47Å | |
| N18 | C25 | sing | 1.47Å | 1.47Å | |
| N18 | C26 | sing | 1.47Å | 1.47Å | |
| C19 | N20 | trip | 1.14Å | 1.14Å | |
| C23 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| O24 | C28 | sing | 1.43Å | 1.43Å | |
| O24 | C27 | sing | 1.43Å | 1.44Å | |
| C25 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C29 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| N17 | H9 | sing | 0.97Å | 1.00Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C32 | H17 | sing | 1.08Å | 1.08Å | |
| C33 | H18 | sing | 1.08Å | 1.08Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å | |
| C34 | H20 | sing | 1.09Å | 1.10Å | |
| C34 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C9 | 126.9° | 127.8° |
| C2 | C1 | C15 | 104.3° | 104.4° |
| C1 | C2 | C5 | 124.7° | 127.1° |
| C1 | C2 | N12 | 106.7° | 105.9° |
| C9 | C1 | C15 | 128.8° | 127.8° |
| C1 | C9 | O22 | 121.0° | 120.0° |
| C1 | C9 | N18 | 122.7° | 120.0° |
| C1 | C15 | N13 | 106.7° | 107.2° |
| C1 | C15 | H2 | 126.6° | 126.4° |
| C5 | C2 | N12 | 128.6° | 127.0° |
| C2 | C5 | N17 | 120.3° | 120.0° |
| C2 | C5 | O21 | 121.3° | 120.0° |
| C2 | N12 | N13 | 110.1° | 110.8° |
| N6 | C3 | C8 | 131.5° | 131.3° |
| N6 | C3 | N4 | 108.3° | 108.2° |
| C3 | N6 | C11 | 108.8° | 109.2° |
| C8 | C3 | N4 | 120.1° | 120.5° |
| C3 | C8 | C10 | 117.8° | 119.5° |
| C3 | C8 | H1 | 121.1° | 120.3° |
| C3 | N4 | C16 | 106.6° | 107.2° |
| C3 | N4 | C14 | 123.1° | 121.3° |
| C16 | N4 | C14 | 130.2° | 131.6° |
| N4 | C16 | C11 | 107.4° | 107.0° |
| N4 | C16 | H8 | 126.3° | 126.5° |
| N4 | C14 | C7 | 118.6° | 120.6° |
| N4 | C14 | H7 | 120.7° | 119.7° |
| N17 | C5 | O21 | 118.4° | 120.0° |
| C5 | N17 | C10 | 122.5° | 120.0° |
| C5 | N17 | H9 | 118.7° | 120.0° |
| N6 | C11 | C16 | 108.8° | 108.4° |
| N6 | C11 | C23 | 127.8° | 125.9° |
| C14 | C7 | C19 | 120.5° | 120.4° |
| C14 | C7 | C10 | 120.7° | 119.3° |
| C7 | C14 | H7 | 120.7° | 119.7° |
| C19 | C7 | C10 | 118.8° | 120.3° |
| C7 | C19 | N20 | 179.3° | 179.9° |
| C7 | C10 | C8 | 119.5° | 118.8° |
| C7 | C10 | N17 | 116.7° | 120.6° |
| C8 | C10 | N17 | 123.7° | 120.6° |
| C10 | C8 | H1 | 121.1° | 120.2° |
| O22 | C9 | N18 | 116.4° | 120.0° |
| C9 | N18 | C25 | 120.4° | 121.0° |
| C9 | N18 | C26 | 122.9° | 121.0° |
| C10 | N17 | H9 | 118.8° | 120.0° |
| C16 | C11 | C23 | 123.3° | 125.8° |
| C11 | C16 | H8 | 126.3° | 126.5° |
| C11 | C23 | C29 | 120.1° | 120.1° |
| C11 | C23 | C30 | 119.4° | 120.2° |
| N12 | N13 | C15 | 112.2° | 111.7° |
| N12 | N13 | C34 | 123.5° | 124.2° |
| C15 | N13 | C34 | 124.3° | 124.1° |
| N13 | C15 | H2 | 126.6° | 126.4° |
| N13 | C34 | H19 | 109.5° | 109.4° |
| N13 | C34 | H20 | 109.5° | 109.5° |
| N13 | C34 | H21 | 109.5° | 109.4° |
| C25 | N18 | C26 | 116.7° | 118.0° |
| N18 | C25 | C28 | 108.0° | 108.4° |
| N18 | C25 | H10 | 109.8° | 109.7° |
| N18 | C25 | H11 | 109.8° | 109.7° |
| N18 | C26 | C27 | 102.4° | 108.4° |
| N18 | C26 | H3 | 111.2° | 109.7° |
| N18 | C26 | H4 | 111.2° | 109.7° |
| C29 | C23 | C30 | 120.3° | 119.8° |
| C23 | C29 | C31 | 120.2° | 119.8° |
| C23 | C29 | H14 | 119.9° | 120.1° |
| C23 | C30 | C32 | 118.4° | 119.9° |
| C23 | C30 | H15 | 120.8° | 120.0° |
| C28 | O24 | C27 | 116.2° | 114.1° |
| O24 | C28 | C25 | 110.6° | 109.2° |
| O24 | C28 | H5 | 109.2° | 109.5° |
| O24 | C28 | H6 | 109.2° | 109.5° |
| O24 | C27 | C26 | 110.1° | 109.2° |
| O24 | C27 | H12 | 109.3° | 109.5° |
| O24 | C27 | H13 | 109.3° | 109.5° |
| C25 | C28 | H5 | 109.2° | 109.6° |
| C25 | C28 | H6 | 109.2° | 109.5° |
| C28 | C25 | H10 | 109.8° | 109.7° |
| C28 | C25 | H11 | 109.9° | 109.7° |
| C27 | C26 | H3 | 111.2° | 109.7° |
| C27 | C26 | H4 | 111.2° | 109.7° |
| C26 | C27 | H12 | 109.3° | 109.5° |
| C26 | C27 | H13 | 109.3° | 109.5° |
| C29 | C31 | C33 | 119.8° | 120.1° |
| C31 | C29 | H14 | 119.9° | 120.1° |
| C29 | C31 | H16 | 120.1° | 119.9° |
| C30 | C32 | C33 | 121.4° | 120.2° |
| C32 | C30 | H15 | 120.8° | 120.1° |
| C30 | C32 | H17 | 119.3° | 119.9° |
| C31 | C33 | C32 | 119.8° | 120.2° |
| C33 | C31 | H16 | 120.1° | 119.9° |
| C31 | C33 | H18 | 120.1° | 119.9° |
| C33 | C32 | H17 | 119.3° | 120.0° |
| C32 | C33 | H18 | 120.1° | 119.9° |
| H3 | C26 | H4 | 109.5° | 109.7° |
| H5 | C28 | H6 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.5° | 109.7° |
| H12 | C27 | H13 | 109.5° | 109.6° |
| H19 | C34 | H20 | 109.5° | 109.5° |
| H19 | C34 | H21 | 109.5° | 109.5° |
| H20 | C34 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C9 | C15 | 176.2° | 179.9° |
| C1 | C2 | C5 | N12 | 178.0° | 180.0° |
| C1 | C2 | C5 | N17 | 32.2° | 180.0° |
| C1 | C2 | C5 | O21 | 146.2° | 0.3° |
| C2 | C1 | C9 | O22 | 26.1° | 49.9° |
| C2 | C1 | C9 | N18 | 155.2° | 130.1° |
| C1 | C2 | N12 | N13 | 0.6° | 0.0° |
| C2 | C1 | C15 | N13 | 2.4° | 0.0° |
| C2 | C1 | C15 | H2 | 177.6° | 180.0° |
| C9 | C1 | C2 | C5 | 2.8° | 0.0° |
| C9 | C1 | C2 | N12 | 178.8° | 180.0° |
| C1 | C9 | O22 | N18 | 178.8° | 180.0° |
| C9 | C1 | C15 | N13 | 179.3° | 180.0° |
| C1 | C9 | N18 | C25 | 179.9° | 175.2° |
| C1 | C9 | N18 | C26 | 3.3° | 4.9° |
| C9 | C1 | C15 | H2 | 0.7° | 0.0° |
| C15 | C1 | C2 | C5 | 179.7° | 179.9° |
| C15 | C1 | C2 | N12 | 1.9° | 0.0° |
| C15 | C1 | C9 | O22 | 150.1° | 130.1° |
| C15 | C1 | C9 | N18 | 28.6° | 49.9° |
| C1 | C15 | N13 | N12 | 2.3° | 0.0° |
| C1 | C15 | N13 | H2 | 180.0° | 180.0° |
| C1 | C15 | N13 | C34 | 178.8° | 180.0° |
| C2 | C5 | N17 | O21 | 178.4° | 179.7° |
| C2 | C5 | N17 | C10 | 178.4° | 174.9° |
| C5 | C2 | N12 | N13 | 178.9° | 180.0° |
| C2 | C5 | N17 | H9 | 1.5° | 5.1° |
| N12 | C2 | C5 | N17 | 149.8° | 0.1° |
| N12 | C2 | C5 | O21 | 31.8° | 179.7° |
| C2 | N12 | N13 | C15 | 1.0° | 0.0° |
| C2 | N12 | N13 | C34 | 179.9° | 180.0° |
| N6 | C3 | C8 | N4 | 177.9° | 179.8° |
| N6 | C3 | N4 | C16 | 2.1° | 0.0° |
| N6 | C3 | N4 | C14 | 177.9° | 179.7° |
| N6 | C3 | C8 | C10 | 179.7° | 180.0° |
| C3 | N6 | C11 | C16 | 1.0° | 0.4° |
| C3 | N6 | C11 | C23 | 178.0° | 179.9° |
| N6 | C3 | C8 | H1 | 0.3° | 0.1° |
| C8 | C3 | N4 | C16 | 179.5° | 179.8° |
| C8 | C3 | N4 | C14 | 3.7° | 0.5° |
| C8 | C3 | N6 | C11 | 178.9° | 179.9° |
| C3 | C8 | C10 | C7 | 0.8° | 0.0° |
| C3 | C8 | C10 | H1 | 180.0° | 179.9° |
| C3 | C8 | C10 | N17 | 178.4° | 179.9° |
| C3 | N4 | C16 | C14 | 175.3° | 179.6° |
| N4 | C3 | N6 | C11 | 0.7° | 0.2° |
| C3 | N4 | C14 | C7 | 2.8° | 0.5° |
| N4 | C3 | C8 | C10 | 1.7° | 0.2° |
| C3 | N4 | C16 | C11 | 2.7° | 0.3° |
| N4 | C3 | C8 | H1 | 178.3° | 179.8° |
| C3 | N4 | C14 | H7 | 177.2° | 179.5° |
| C3 | N4 | C16 | H8 | 177.3° | 180.0° |
| N4 | C16 | C11 | N6 | 2.3° | 0.4° |
| C16 | N4 | C14 | C7 | 177.5° | 179.9° |
| N4 | C16 | C11 | H8 | 180.0° | 179.8° |
| N4 | C16 | C11 | C23 | 179.5° | 179.9° |
| C16 | N4 | C14 | H7 | 2.5° | 0.1° |
| N4 | C14 | C7 | H7 | 180.0° | 180.0° |
| N4 | C14 | C7 | C19 | 178.7° | 180.0° |
| N4 | C14 | C7 | C10 | 0.1° | 0.3° |
| C14 | N4 | C16 | C11 | 178.0° | 179.4° |
| C14 | N4 | C16 | H8 | 2.0° | 0.4° |
| C5 | N17 | C10 | C7 | 174.0° | 59.8° |
| C5 | N17 | C10 | C8 | 8.4° | 120.2° |
| C5 | N17 | C10 | H9 | 180.0° | 180.0° |
| O21 | C5 | N17 | C10 | 0.0° | 4.8° |
| O21 | C5 | N17 | H9 | 179.9° | 175.2° |
| N6 | C11 | C16 | C23 | 177.1° | 179.6° |
| N6 | C11 | C23 | C29 | 16.5° | 0.1° |
| N6 | C11 | C23 | C30 | 168.0° | 179.8° |
| N6 | C11 | C16 | H8 | 177.7° | 179.8° |
| C14 | C7 | C19 | C10 | 178.8° | 179.7° |
| C14 | C7 | C10 | C8 | 1.7° | 0.0° |
| C14 | C7 | C10 | N17 | 179.5° | 180.0° |
| C14 | C7 | C19 | N20 | 43.8° | 19.3° |
| C19 | C7 | C10 | C8 | 179.5° | 179.7° |
| C19 | C7 | C10 | N17 | 1.8° | 0.3° |
| C19 | C7 | C14 | H7 | 1.3° | 0.1° |
| C7 | C10 | C8 | N17 | 177.6° | 180.0° |
| C10 | C7 | C19 | N20 | 135.0° | 161.0° |
| C7 | C10 | C8 | H1 | 179.2° | 180.0° |
| C10 | C7 | C14 | H7 | 179.9° | 179.8° |
| C7 | C10 | N17 | H9 | 6.0° | 120.2° |
| C8 | C10 | N17 | H9 | 171.6° | 59.8° |
| O22 | C9 | N18 | C25 | 1.3° | 4.8° |
| O22 | C9 | N18 | C26 | 177.9° | 175.1° |
| C9 | N18 | C25 | C26 | 176.8° | 179.9° |
| C9 | N18 | C25 | C28 | 118.1° | 129.4° |
| C9 | N18 | C26 | C27 | 113.8° | 129.4° |
| C9 | N18 | C26 | H3 | 5.0° | 9.7° |
| C9 | N18 | C26 | H4 | 127.3° | 110.9° |
| C9 | N18 | C25 | H10 | 122.2° | 9.7° |
| C9 | N18 | C25 | H11 | 1.7° | 110.9° |
| N17 | C10 | C8 | H1 | 1.6° | 0.0° |
| C16 | C11 | C23 | C29 | 160.0° | 179.6° |
| C16 | C11 | C23 | C30 | 15.4° | 0.7° |
| C11 | C23 | C29 | C30 | 175.4° | 179.7° |
| C11 | C23 | C29 | C31 | 178.1° | 180.0° |
| C11 | C23 | C30 | C32 | 178.4° | 179.9° |
| C23 | C11 | C16 | H8 | 0.6° | 0.3° |
| C11 | C23 | C29 | H14 | 1.9° | 0.1° |
| C11 | C23 | C30 | H15 | 1.7° | 0.0° |
| N12 | N13 | C15 | C34 | 178.9° | 180.0° |
| N12 | N13 | C15 | H2 | 177.7° | 180.0° |
| N12 | N13 | C34 | H19 | 0.0° | 90.0° |
| N12 | N13 | C34 | H20 | 120.0° | 150.0° |
| N12 | N13 | C34 | H21 | 120.0° | 30.0° |
| C15 | N13 | C34 | H19 | 178.8° | 90.0° |
| C15 | N13 | C34 | H20 | 58.8° | 30.0° |
| C15 | N13 | C34 | H21 | 61.2° | 150.0° |
| C34 | N13 | C15 | H2 | 1.2° | 0.0° |
| N13 | C34 | H19 | H20 | 120.0° | 120.0° |
| N13 | C34 | H19 | H21 | 120.0° | 119.9° |
| N13 | C34 | H20 | H21 | 120.0° | 119.9° |
| N18 | C25 | C28 | O24 | 47.6° | 52.4° |
| N18 | C25 | C28 | H10 | 119.7° | 119.7° |
| N18 | C25 | C28 | H11 | 119.7° | 119.7° |
| C25 | N18 | C26 | C27 | 62.9° | 50.5° |
| C25 | N18 | C26 | H3 | 178.2° | 170.3° |
| C25 | N18 | C26 | H4 | 55.9° | 69.2° |
| N18 | C25 | C28 | H5 | 72.6° | 67.6° |
| N18 | C25 | C28 | H6 | 167.7° | 172.3° |
| N18 | C25 | H10 | H11 | 120.7° | 120.5° |
| N18 | C26 | C27 | O24 | 59.0° | 52.3° |
| C26 | N18 | C25 | C28 | 58.7° | 50.5° |
| N18 | C26 | C27 | H3 | 118.9° | 119.8° |
| N18 | C26 | C27 | H4 | 118.9° | 119.7° |
| N18 | C26 | H3 | H4 | 123.3° | 120.5° |
| C26 | N18 | C25 | H10 | 61.0° | 170.2° |
| C26 | N18 | C25 | H11 | 178.5° | 69.2° |
| N18 | C26 | C27 | H12 | 179.1° | 67.6° |
| N18 | C26 | C27 | H13 | 61.1° | 172.2° |
| C23 | C29 | C31 | H14 | 180.0° | 179.9° |
| C29 | C23 | C30 | C32 | 2.9° | 0.3° |
| C23 | C29 | C31 | C33 | 1.0° | 0.0° |
| C29 | C23 | C30 | H15 | 177.1° | 179.7° |
| C23 | C29 | C31 | H16 | 179.0° | 180.0° |
| C30 | C23 | C29 | C31 | 2.7° | 0.3° |
| C23 | C30 | C32 | H15 | 180.0° | 180.0° |
| C23 | C30 | C32 | C33 | 1.5° | 0.1° |
| C30 | C23 | C29 | H14 | 177.3° | 179.8° |
| C23 | C30 | C32 | H17 | 178.5° | 180.0° |
| O24 | C28 | C25 | H5 | 120.2° | 120.0° |
| O24 | C28 | C25 | H6 | 120.2° | 119.9° |
| C28 | O24 | C27 | C26 | 59.8° | 62.6° |
| O24 | C28 | H5 | H6 | 119.5° | 120.1° |
| O24 | C28 | C25 | H10 | 72.1° | 172.1° |
| O24 | C28 | C25 | H11 | 167.3° | 67.3° |
| C28 | O24 | C27 | H12 | 179.9° | 57.3° |
| C28 | O24 | C27 | H13 | 60.3° | 177.5° |
| C27 | O24 | C28 | C25 | 52.5° | 62.7° |
| O24 | C27 | C26 | H12 | 120.1° | 119.9° |
| O24 | C27 | C26 | H13 | 120.1° | 119.9° |
| O24 | C27 | C26 | H3 | 177.9° | 172.1° |
| O24 | C27 | C26 | H4 | 59.9° | 67.4° |
| C27 | O24 | C28 | H5 | 67.6° | 57.3° |
| C27 | O24 | C28 | H6 | 172.7° | 177.4° |
| O24 | C27 | H12 | H13 | 119.7° | 120.2° |
| C25 | C28 | H5 | H6 | 119.5° | 120.1° |
| C28 | C25 | H10 | H11 | 120.7° | 120.6° |
| C27 | C26 | H3 | H4 | 123.3° | 120.5° |
| C26 | C27 | H12 | H13 | 119.7° | 120.1° |
| C29 | C31 | C33 | H16 | 180.0° | 179.9° |
| C29 | C31 | C33 | C32 | 0.4° | 0.4° |
| C29 | C31 | C33 | H18 | 179.7° | 180.0° |
| C30 | C32 | C33 | C31 | 0.1° | 0.4° |
| C30 | C32 | C33 | H17 | 180.0° | 179.9° |
| C30 | C32 | C33 | H18 | 179.9° | 180.0° |
| C31 | C33 | C32 | H18 | 180.0° | 179.6° |
| C33 | C31 | C29 | H14 | 179.0° | 179.9° |
| C31 | C33 | C32 | H17 | 179.9° | 179.7° |
| C33 | C32 | C30 | H15 | 178.5° | 180.0° |
| C32 | C33 | C31 | H16 | 179.6° | 179.7° |
| H3 | C26 | C27 | H12 | 62.1° | 52.1° |
| H3 | C26 | C27 | H13 | 57.8° | 68.0° |
| H4 | C26 | C27 | H12 | 60.2° | 172.6° |
| H4 | C26 | C27 | H13 | 179.9° | 52.5° |
| H5 | C28 | C25 | H10 | 167.7° | 52.1° |
| H5 | C28 | C25 | H11 | 47.2° | 172.7° |
| H6 | C28 | C25 | H10 | 48.0° | 68.1° |
| H6 | C28 | C25 | H11 | 72.5° | 52.5° |
| H14 | C29 | C31 | H16 | 1.0° | 0.0° |
| H15 | C30 | C32 | H17 | 1.5° | 0.1° |
| H16 | C31 | C33 | H18 | 0.3° | 0.0° |
| H17 | C32 | C33 | H18 | 0.1° | 0.1° |
| H19 | C34 | H20 | H21 | 120.0° | 120.1° |
