BCO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| O9 | P1 | doub | 1.48Å | 1.52Å | |
| C12 | N5 | sing | 1.38Å | 1.47Å | |
| C12 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| O3 | C2 | sing | 1.43Å | 1.44Å | |
| C6 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C2 | C4 | sing | 1.55Å | 1.44Å | |
| C2 | C1 | sing | 1.55Å | 1.41Å | |
| C8 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| P1 | O6 | sing | 1.61Å | 1.50Å | |
| P1 | O5 | sing | 1.61Å | 1.51Å | |
| P1 | O2 | sing | 1.61Å | 1.56Å | |
| C4 | N1 | sing | 1.46Å | 1.45Å | |
| C4 | O1 | sing | 1.44Å | 1.40Å | |
| N1 | C7 | sing | 1.36Å | 1.34Å | Aromatic |
| O2 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C3 | sing | 1.54Å | 1.47Å | |
| N2 | C7 | doub | 1.30Å | 1.34Å | Aromatic |
| O1 | C3 | sing | 1.44Å | 1.39Å | |
| C3 | C5 | sing | 1.53Å | 1.48Å | |
| C5 | O4 | sing | 1.43Å | 1.41Å | |
| O4 | P2 | sing | 1.61Å | 1.60Å | |
| O10 | P2 | doub | 1.48Å | 1.54Å | |
| P2 | O7 | sing | 1.61Å | 1.63Å | |
| P2 | O12 | sing | 1.61Å | 1.54Å | |
| O7 | P3 | sing | 1.61Å | 1.57Å | |
| P3 | O13 | doub | 1.48Å | 1.51Å | |
| P3 | O14 | sing | 1.61Å | 1.49Å | |
| P3 | O8 | sing | 1.61Å | 1.59Å | |
| O8 | C11 | sing | 1.43Å | 1.41Å | |
| C14 | C9 | sing | 1.53Å | 1.57Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C13 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C10 | O11 | sing | 1.43Å | 1.41Å | |
| C10 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | O15 | doub | 1.21Å | 1.24Å | |
| C16 | N6 | sing | 1.35Å | 1.46Å | |
| N6 | C17 | sing | 1.46Å | 1.45Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | O16 | doub | 1.21Å | 1.22Å | |
| C19 | N7 | sing | 1.35Å | 1.46Å | |
| N7 | C20 | sing | 1.47Å | 1.44Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | S1 | sing | 1.81Å | 1.81Å | |
| S1 | C22 | sing | 1.71Å | 1.83Å | |
| C22 | O17 | doub | 1.21Å | 1.26Å | |
| C22 | C23 | sing | 1.51Å | 1.55Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| O5 | H1 | sing | 0.97Å | 0.95Å | |
| O6 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| O12 | H14 | sing | 0.97Å | 0.95Å | |
| O14 | H15 | sing | 0.97Å | 0.95Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C10 | H24 | sing | 1.09Å | 1.10Å | |
| O11 | H25 | sing | 0.97Å | 0.95Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| N7 | H29 | sing | 0.97Å | 1.00Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| C18 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C15 | N3 | 120.7° | 122.4° |
| C15 | N4 | C12 | 121.9° | 121.2° |
| N4 | C15 | H8 | 119.6° | 118.8° |
| C15 | N3 | C6 | 121.0° | 120.7° |
| N3 | C15 | H8 | 119.7° | 118.8° |
| N4 | C12 | N5 | 120.8° | 120.8° |
| N4 | C12 | C8 | 118.2° | 118.5° |
| N3 | C6 | C8 | 118.9° | 119.1° |
| N3 | C6 | N1 | 134.9° | 135.0° |
| O9 | P1 | O6 | 109.8° | 109.5° |
| O9 | P1 | O5 | 108.9° | 109.5° |
| O9 | P1 | O2 | 110.2° | 109.5° |
| N5 | C12 | C8 | 121.0° | 120.7° |
| C12 | N5 | H9 | 109.5° | 120.0° |
| C12 | N5 | H10 | 109.5° | 120.0° |
| C12 | C8 | C6 | 119.3° | 118.1° |
| C12 | C8 | N2 | 132.8° | 134.7° |
| O3 | C2 | C4 | 109.0° | 110.9° |
| O3 | C2 | C1 | 109.9° | 110.9° |
| O3 | C2 | H4 | 110.8° | 110.8° |
| C2 | O3 | H5 | 109.5° | 114.0° |
| C8 | C6 | N1 | 106.2° | 106.0° |
| C6 | C8 | N2 | 107.9° | 107.1° |
| C6 | N1 | C4 | 125.1° | 126.3° |
| C6 | N1 | C7 | 108.9° | 107.5° |
| C4 | C2 | C1 | 104.9° | 102.1° |
| C2 | C4 | N1 | 116.7° | 110.6° |
| C2 | C4 | O1 | 106.7° | 103.5° |
| C4 | C2 | H4 | 110.8° | 110.9° |
| C2 | C4 | H6 | 108.5° | 110.6° |
| C2 | C1 | O2 | 110.6° | 110.5° |
| C2 | C1 | C3 | 104.0° | 104.2° |
| C2 | C1 | H3 | 111.1° | 110.6° |
| C1 | C2 | H4 | 111.2° | 110.9° |
| C8 | N2 | C7 | 107.9° | 109.5° |
| O6 | P1 | O5 | 108.9° | 109.5° |
| O6 | P1 | O2 | 110.0° | 109.5° |
| P1 | O6 | H2 | 109.5° | 113.9° |
| O5 | P1 | O2 | 109.0° | 109.5° |
| P1 | O5 | H1 | 109.5° | 114.0° |
| P1 | O2 | C1 | 122.2° | 123.0° |
| N1 | C4 | O1 | 107.3° | 110.6° |
| C4 | N1 | C7 | 126.0° | 126.3° |
| N1 | C4 | H6 | 108.4° | 110.6° |
| C4 | O1 | C3 | 108.2° | 107.0° |
| O1 | C4 | H6 | 109.0° | 110.8° |
| N1 | C7 | N2 | 109.1° | 109.9° |
| N1 | C7 | H7 | 125.5° | 125.0° |
| O2 | C1 | C3 | 109.4° | 110.5° |
| O2 | C1 | H3 | 111.3° | 110.5° |
| C1 | C3 | O1 | 106.9° | 107.3° |
| C1 | C3 | C5 | 111.1° | 109.9° |
| C3 | C1 | H3 | 110.3° | 110.5° |
| C1 | C3 | H11 | 109.6° | 109.9° |
| N2 | C7 | H7 | 125.4° | 125.0° |
| O1 | C3 | C5 | 108.9° | 109.9° |
| O1 | C3 | H11 | 110.8° | 109.8° |
| C3 | C5 | O4 | 117.9° | 109.5° |
| C5 | C3 | H11 | 109.5° | 110.0° |
| C3 | C5 | H12 | 107.3° | 109.4° |
| C3 | C5 | H13 | 107.3° | 109.4° |
| C5 | O4 | P2 | 119.6° | 123.0° |
| O4 | C5 | H12 | 107.3° | 109.5° |
| O4 | C5 | H13 | 107.3° | 109.5° |
| O4 | P2 | O10 | 108.9° | 109.4° |
| O4 | P2 | O7 | 110.1° | 109.5° |
| O4 | P2 | O12 | 108.9° | 109.5° |
| O10 | P2 | O7 | 108.9° | 109.5° |
| O10 | P2 | O12 | 109.7° | 109.5° |
| O7 | P2 | O12 | 110.4° | 109.5° |
| P2 | O7 | P3 | 121.3° | 134.0° |
| P2 | O12 | H14 | 109.5° | 114.0° |
| O7 | P3 | O13 | 109.3° | 109.4° |
| O7 | P3 | O14 | 110.0° | 109.4° |
| O7 | P3 | O8 | 109.8° | 109.5° |
| O13 | P3 | O14 | 109.3° | 109.5° |
| O13 | P3 | O8 | 109.6° | 109.5° |
| O14 | P3 | O8 | 108.8° | 109.5° |
| P3 | O14 | H15 | 109.5° | 114.0° |
| P3 | O8 | C11 | 120.4° | 123.0° |
| O8 | C11 | C9 | 117.4° | 109.4° |
| O8 | C11 | H16 | 107.4° | 109.4° |
| O8 | C11 | H17 | 107.4° | 109.5° |
| C14 | C9 | C11 | 108.5° | 109.5° |
| C14 | C9 | C13 | 108.5° | 109.5° |
| C14 | C9 | C10 | 108.5° | 109.5° |
| C9 | C14 | H21 | 109.5° | 109.5° |
| C9 | C14 | H22 | 109.5° | 109.5° |
| C9 | C14 | H23 | 109.5° | 109.5° |
| C11 | C9 | C13 | 110.6° | 109.5° |
| C11 | C9 | C10 | 110.1° | 109.5° |
| C9 | C11 | H16 | 107.4° | 109.5° |
| C9 | C11 | H17 | 107.5° | 109.5° |
| C13 | C9 | C10 | 110.7° | 109.4° |
| C9 | C13 | H18 | 109.5° | 109.5° |
| C9 | C13 | H19 | 109.5° | 109.5° |
| C9 | C13 | H20 | 109.5° | 109.5° |
| C9 | C10 | O11 | 106.7° | 109.4° |
| C9 | C10 | C16 | 115.7° | 109.5° |
| C9 | C10 | H24 | 107.8° | 109.5° |
| O11 | C10 | C16 | 110.2° | 109.4° |
| O11 | C10 | H24 | 108.8° | 109.4° |
| C10 | O11 | H25 | 109.5° | 114.0° |
| C10 | C16 | O15 | 120.6° | 120.0° |
| C10 | C16 | N6 | 119.7° | 120.0° |
| C16 | C10 | H24 | 107.4° | 109.5° |
| O15 | C16 | N6 | 119.7° | 120.0° |
| C16 | N6 | C17 | 120.0° | 120.0° |
| C16 | N6 | H26 | 120.0° | 120.0° |
| N6 | C17 | C18 | 120.0° | 109.5° |
| C17 | N6 | H26 | 120.0° | 119.9° |
| N6 | C17 | H27 | 106.8° | 109.5° |
| N6 | C17 | H39 | 106.8° | 109.5° |
| C17 | C18 | C19 | 117.4° | 109.5° |
| C18 | C17 | H27 | 106.8° | 109.5° |
| C17 | C18 | H28 | 107.5° | 109.5° |
| C18 | C17 | H39 | 106.8° | 109.4° |
| C17 | C18 | H40 | 107.4° | 109.5° |
| C18 | C19 | O16 | 120.0° | 120.0° |
| C18 | C19 | N7 | 119.9° | 120.0° |
| C19 | C18 | H28 | 107.4° | 109.5° |
| C19 | C18 | H40 | 107.5° | 109.4° |
| O16 | C19 | N7 | 120.0° | 120.0° |
| C19 | N7 | C20 | 120.4° | 120.0° |
| C19 | N7 | H29 | 119.8° | 120.1° |
| N7 | C20 | C21 | 118.7° | 109.5° |
| C20 | N7 | H29 | 119.8° | 120.0° |
| N7 | C20 | H30 | 107.2° | 109.5° |
| N7 | C20 | H31 | 107.1° | 109.5° |
| C20 | C21 | S1 | 117.6° | 109.5° |
| C21 | C20 | H30 | 107.1° | 109.5° |
| C21 | C20 | H31 | 107.1° | 109.5° |
| C20 | C21 | H32 | 107.4° | 109.4° |
| C20 | C21 | H33 | 107.4° | 109.5° |
| C21 | S1 | C22 | 110.2° | 100.0° |
| S1 | C21 | H32 | 107.4° | 109.5° |
| S1 | C21 | H33 | 107.4° | 109.5° |
| S1 | C22 | O17 | 119.9° | 120.0° |
| S1 | C22 | C23 | 120.3° | 120.0° |
| O17 | C22 | C23 | 119.5° | 119.9° |
| C22 | C23 | C24 | 117.7° | 109.5° |
| C22 | C23 | H34 | 107.3° | 109.5° |
| C22 | C23 | H41 | 107.4° | 109.4° |
| C23 | C24 | C25 | 117.7° | 109.5° |
| C24 | C23 | H34 | 107.4° | 109.5° |
| C23 | C24 | H35 | 107.4° | 109.5° |
| C24 | C23 | H41 | 107.4° | 109.4° |
| C23 | C24 | H42 | 107.4° | 109.4° |
| C25 | C24 | H35 | 107.4° | 109.5° |
| C24 | C25 | H36 | 109.5° | 109.5° |
| C24 | C25 | H37 | 109.4° | 109.5° |
| C24 | C25 | H38 | 109.5° | 109.4° |
| C25 | C24 | H42 | 107.4° | 109.4° |
| H9 | N5 | H10 | 109.4° | 120.0° |
| H12 | C5 | H13 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.4° | 109.4° |
| H18 | C13 | H20 | 109.4° | 109.4° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H21 | C14 | H23 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.4° |
| H27 | C17 | H39 | 109.5° | 109.4° |
| H28 | C18 | H40 | 109.4° | 109.5° |
| H30 | C20 | H31 | 109.5° | 109.4° |
| H32 | C21 | H33 | 109.5° | 109.5° |
| H34 | C23 | H41 | 109.5° | 109.5° |
| H35 | C24 | H42 | 109.5° | 109.5° |
| H36 | C25 | H37 | 109.5° | 109.5° |
| H36 | C25 | H38 | 109.5° | 109.4° |
| H37 | C25 | H38 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C15 | N3 | H8 | 180.0° | 179.8° |
| N4 | C15 | N3 | C6 | 0.0° | 0.0° |
| C15 | N4 | C12 | N5 | 180.0° | 180.0° |
| C15 | N4 | C12 | C8 | 0.2° | 0.4° |
| N3 | C15 | N4 | C12 | 0.1° | 0.2° |
| C15 | N3 | C6 | C8 | 0.0° | 0.0° |
| C15 | N3 | C6 | N1 | 179.8° | 179.5° |
| N4 | C12 | N5 | C8 | 179.8° | 179.6° |
| N4 | C12 | C8 | C6 | 0.1° | 0.4° |
| N4 | C12 | C8 | N2 | 179.9° | 179.9° |
| C12 | N4 | C15 | H8 | 179.8° | 180.0° |
| N4 | C12 | N5 | H9 | 0.0° | 0.1° |
| N4 | C12 | N5 | H10 | 120.0° | 180.0° |
| N3 | C6 | C8 | C12 | 0.0° | 0.2° |
| N3 | C6 | C8 | N1 | 179.9° | 179.6° |
| N3 | C6 | C8 | N2 | 180.0° | 180.0° |
| N3 | C6 | N1 | C4 | 0.3° | 0.4° |
| N3 | C6 | N1 | C7 | 180.0° | 179.9° |
| C6 | N3 | C15 | H8 | 179.9° | 179.8° |
| O9 | P1 | O6 | O5 | 119.2° | 120.0° |
| O9 | P1 | O6 | O2 | 121.5° | 120.0° |
| O9 | P1 | O5 | O2 | 120.3° | 120.0° |
| O9 | P1 | O2 | C1 | 85.3° | 55.0° |
| O9 | P1 | O5 | H1 | 0.0° | 180.0° |
| O9 | P1 | O6 | H2 | 0.0° | 60.0° |
| N5 | C12 | C8 | C6 | 179.9° | 180.0° |
| N5 | C12 | C8 | N2 | 0.1° | 0.3° |
| C12 | N5 | H9 | H10 | 120.0° | 179.9° |
| C12 | C8 | C6 | N2 | 180.0° | 179.8° |
| C12 | C8 | C6 | N1 | 179.9° | 179.8° |
| C12 | C8 | N2 | C7 | 180.0° | 180.0° |
| C8 | C12 | N5 | H9 | 179.8° | 179.5° |
| C8 | C12 | N5 | H10 | 60.2° | 0.4° |
| O3 | C2 | C4 | C1 | 117.7° | 118.2° |
| O3 | C2 | C4 | H4 | 122.3° | 123.6° |
| O3 | C2 | C1 | H4 | 123.1° | 123.6° |
| O3 | C2 | C4 | N1 | 150.9° | 86.3° |
| O3 | C2 | C4 | O1 | 89.1° | 155.2° |
| O3 | C2 | C1 | O2 | 30.1° | 20.4° |
| O3 | C2 | C1 | C3 | 87.2° | 139.1° |
| O3 | C2 | C1 | H3 | 154.2° | 102.2° |
| O3 | C2 | C4 | H6 | 28.2° | 36.6° |
| C8 | C6 | N1 | C4 | 179.8° | 179.9° |
| C8 | C6 | N1 | C7 | 0.2° | 0.4° |
| C6 | C8 | N2 | C7 | 0.0° | 0.3° |
| C6 | N1 | C4 | C2 | 61.4° | 84.7° |
| N1 | C6 | C8 | N2 | 0.1° | 0.4° |
| C6 | N1 | C4 | C7 | 179.6° | 179.7° |
| C6 | N1 | C4 | O1 | 179.0° | 161.3° |
| C6 | N1 | C7 | N2 | 0.2° | 0.2° |
| C6 | N1 | C4 | H6 | 61.4° | 38.2° |
| C6 | N1 | C7 | H7 | 179.8° | 179.7° |
| C4 | C2 | C1 | H4 | 119.8° | 118.2° |
| C2 | C4 | N1 | O1 | 119.6° | 114.0° |
| C2 | C4 | N1 | H6 | 122.8° | 122.9° |
| C2 | C4 | O1 | H6 | 117.0° | 118.5° |
| C2 | C4 | N1 | C7 | 119.0° | 95.0° |
| C4 | C2 | C1 | O2 | 147.2° | 97.8° |
| C4 | C2 | C1 | C3 | 29.9° | 20.9° |
| C2 | C4 | O1 | C3 | 15.1° | 40.1° |
| C4 | C2 | C1 | H3 | 88.7° | 139.6° |
| C4 | C2 | O3 | H5 | 178.2° | 61.4° |
| C2 | C1 | O2 | P1 | 67.0° | 125.2° |
| C1 | C2 | C4 | N1 | 91.4° | 155.5° |
| C1 | C2 | C4 | O1 | 28.6° | 37.0° |
| C2 | C1 | O2 | C3 | 114.0° | 114.8° |
| C2 | C1 | O2 | H3 | 124.0° | 122.6° |
| C2 | C1 | C3 | H3 | 119.2° | 118.8° |
| C2 | C1 | C3 | O1 | 21.2° | 2.0° |
| C2 | C1 | C3 | C5 | 139.8° | 121.5° |
| C1 | C2 | O3 | H5 | 67.3° | 174.1° |
| C1 | C2 | C4 | H6 | 145.9° | 81.6° |
| C2 | C1 | C3 | H11 | 99.0° | 117.4° |
| C8 | N2 | C7 | N1 | 0.1° | 0.0° |
| C8 | N2 | C7 | H7 | 179.9° | 180.0° |
| O6 | P1 | O5 | O2 | 120.0° | 120.0° |
| O6 | P1 | O2 | C1 | 35.9° | 175.0° |
| O6 | P1 | O5 | H1 | 119.7° | 60.0° |
| O5 | P1 | O2 | C1 | 155.3° | 65.0° |
| O5 | P1 | O6 | H2 | 119.2° | 60.0° |
| P1 | O2 | C1 | C3 | 179.1° | 120.0° |
| O2 | P1 | O5 | H1 | 120.3° | 60.0° |
| O2 | P1 | O6 | H2 | 121.5° | 180.0° |
| P1 | O2 | C1 | H3 | 57.0° | 2.6° |
| N1 | C4 | O1 | H6 | 117.2° | 123.0° |
| C4 | N1 | C7 | N2 | 179.8° | 180.0° |
| N1 | C4 | O1 | C3 | 110.7° | 158.5° |
| N1 | C4 | C2 | H4 | 28.7° | 37.3° |
| C4 | N1 | C7 | H7 | 0.2° | 0.0° |
| O1 | C4 | N1 | C7 | 0.6° | 19.1° |
| C4 | O1 | C3 | C1 | 3.7° | 26.5° |
| C4 | O1 | C3 | C5 | 123.7° | 146.0° |
| O1 | C4 | C2 | H4 | 148.6° | 81.2° |
| C4 | O1 | C3 | H11 | 115.8° | 92.9° |
| N1 | C7 | N2 | H7 | 180.0° | 180.0° |
| C7 | N1 | C4 | H6 | 118.2° | 142.2° |
| O2 | C1 | C3 | H3 | 122.7° | 122.6° |
| O2 | C1 | C3 | O1 | 139.3° | 120.7° |
| O2 | C1 | C3 | C5 | 102.0° | 119.9° |
| O2 | C1 | C2 | H4 | 93.0° | 144.0° |
| O2 | C1 | C3 | H11 | 19.1° | 1.3° |
| C1 | C3 | O1 | C5 | 120.1° | 119.5° |
| C1 | C3 | O1 | H11 | 119.5° | 119.4° |
| C1 | C3 | C5 | H11 | 121.2° | 121.1° |
| C1 | C3 | C5 | O4 | 2.6° | 175.0° |
| C3 | C1 | C2 | H4 | 149.7° | 97.3° |
| C1 | C3 | C5 | H12 | 123.8° | 55.0° |
| C1 | C3 | C5 | H13 | 118.6° | 65.0° |
| O1 | C3 | C5 | H11 | 121.3° | 121.0° |
| O1 | C3 | C5 | O4 | 114.9° | 67.1° |
| O1 | C3 | C1 | H3 | 98.0° | 116.8° |
| C3 | O1 | C4 | H6 | 132.1° | 78.5° |
| O1 | C3 | C5 | H12 | 6.3° | 172.8° |
| O1 | C3 | C5 | H13 | 123.9° | 52.9° |
| C3 | C5 | O4 | H12 | 121.2° | 120.0° |
| C3 | C5 | O4 | H13 | 121.2° | 120.0° |
| C3 | C5 | O4 | P2 | 178.7° | 180.0° |
| C5 | C3 | C1 | H3 | 20.6° | 2.7° |
| C3 | C5 | H12 | H13 | 116.2° | 120.0° |
| C5 | O4 | P2 | O10 | 167.2° | 55.0° |
| C5 | O4 | P2 | O7 | 47.9° | 175.0° |
| C5 | O4 | P2 | O12 | 73.3° | 65.0° |
| O4 | C5 | C3 | H11 | 123.8° | 53.9° |
| O4 | C5 | H12 | H13 | 116.2° | 120.0° |
| O4 | P2 | O10 | O7 | 120.1° | 120.0° |
| O4 | P2 | O10 | O12 | 119.0° | 120.0° |
| O4 | P2 | O7 | O12 | 120.2° | 120.0° |
| O4 | P2 | O7 | P3 | 152.3° | 160.0° |
| P2 | O4 | C5 | H12 | 60.1° | 60.0° |
| P2 | O4 | C5 | H13 | 57.5° | 60.0° |
| O4 | P2 | O12 | H14 | 119.0° | 60.0° |
| O10 | P2 | O7 | O12 | 120.5° | 120.0° |
| O10 | P2 | O7 | P3 | 88.4° | 40.0° |
| O10 | P2 | O12 | H14 | 0.0° | 180.0° |
| P2 | O7 | P3 | O13 | 144.4° | 40.0° |
| P2 | O7 | P3 | O14 | 95.5° | 80.0° |
| P2 | O7 | P3 | O8 | 24.2° | 160.0° |
| O7 | P2 | O12 | H14 | 120.0° | 60.0° |
| O12 | P2 | O7 | P3 | 32.1° | 80.0° |
| O7 | P3 | O13 | O14 | 120.5° | 119.9° |
| O7 | P3 | O13 | O8 | 120.4° | 120.0° |
| O7 | P3 | O14 | O8 | 120.4° | 120.0° |
| O7 | P3 | O8 | C11 | 111.2° | 175.0° |
| O7 | P3 | O14 | H15 | 120.0° | 60.1° |
| O13 | P3 | O14 | O8 | 119.6° | 120.1° |
| O13 | P3 | O8 | C11 | 8.9° | 55.0° |
| O13 | P3 | O14 | H15 | 0.0° | 180.0° |
| O14 | P3 | O8 | C11 | 128.3° | 65.0° |
| P3 | O8 | C11 | C9 | 179.1° | 180.0° |
| O8 | P3 | O14 | H15 | 119.6° | 59.9° |
| P3 | O8 | C11 | H16 | 58.0° | 60.0° |
| P3 | O8 | C11 | H17 | 59.7° | 60.0° |
| O8 | C11 | C9 | C14 | 60.8° | 60.0° |
| O8 | C11 | C9 | H16 | 121.1° | 120.0° |
| O8 | C11 | C9 | H17 | 121.1° | 120.0° |
| O8 | C11 | C9 | C13 | 179.6° | 60.0° |
| O8 | C11 | C9 | C10 | 57.8° | 180.0° |
| O8 | C11 | H16 | H17 | 116.4° | 120.0° |
| C14 | C9 | C11 | C13 | 118.9° | 120.0° |
| C14 | C9 | C11 | C10 | 118.6° | 120.0° |
| C14 | C9 | C13 | C10 | 118.9° | 120.0° |
| C14 | C9 | C10 | O11 | 36.9° | 54.3° |
| C14 | C9 | C10 | C16 | 160.0° | 174.2° |
| C14 | C9 | C11 | H16 | 60.4° | 60.0° |
| C14 | C9 | C11 | H17 | 178.1° | 180.0° |
| C14 | C9 | C13 | H18 | 180.0° | 53.6° |
| C14 | C9 | C13 | H19 | 60.0° | 66.4° |
| C14 | C9 | C13 | H20 | 60.0° | 173.6° |
| C9 | C14 | H21 | H22 | 120.0° | 120.0° |
| C9 | C14 | H21 | H23 | 120.0° | 120.0° |
| C9 | C14 | H22 | H23 | 120.0° | 120.0° |
| C14 | C9 | C10 | H24 | 79.8° | 65.7° |
| C11 | C9 | C13 | C10 | 122.2° | 120.0° |
| C11 | C9 | C10 | O11 | 155.5° | 65.8° |
| C11 | C9 | C10 | C16 | 81.4° | 54.2° |
| C9 | C11 | H16 | H17 | 116.4° | 120.1° |
| C11 | C9 | C13 | H18 | 61.1° | 66.5° |
| C11 | C9 | C13 | H19 | 178.9° | 173.6° |
| C11 | C9 | C13 | H20 | 58.9° | 53.5° |
| C11 | C9 | C14 | H21 | 180.0° | 63.4° |
| C11 | C9 | C14 | H22 | 60.0° | 176.6° |
| C11 | C9 | C14 | H23 | 60.0° | 56.6° |
| C11 | C9 | C10 | H24 | 38.8° | 174.3° |
| C13 | C9 | C10 | O11 | 81.9° | 174.3° |
| C13 | C9 | C10 | C16 | 41.2° | 65.8° |
| C13 | C9 | C11 | H16 | 58.5° | 180.0° |
| C13 | C9 | C11 | H17 | 59.2° | 60.0° |
| C9 | C13 | H18 | H19 | 120.0° | 120.0° |
| C9 | C13 | H18 | H20 | 120.0° | 120.0° |
| C9 | C13 | H19 | H20 | 120.0° | 120.1° |
| C13 | C9 | C14 | H21 | 59.8° | 176.6° |
| C13 | C9 | C14 | H22 | 179.8° | 56.5° |
| C13 | C9 | C14 | H23 | 60.2° | 63.4° |
| C13 | C9 | C10 | H24 | 161.4° | 54.3° |
| C9 | C10 | O11 | C16 | 126.4° | 120.0° |
| C9 | C10 | O11 | H24 | 116.0° | 120.0° |
| C9 | C10 | C16 | H24 | 120.4° | 120.1° |
| C9 | C10 | C16 | O15 | 70.7° | 111.8° |
| C9 | C10 | C16 | N6 | 109.8° | 68.2° |
| C10 | C9 | C11 | H16 | 178.9° | 60.1° |
| C10 | C9 | C11 | H17 | 63.3° | 60.0° |
| C10 | C9 | C13 | H18 | 61.1° | 173.6° |
| C10 | C9 | C13 | H19 | 58.8° | 53.6° |
| C10 | C9 | C13 | H20 | 178.9° | 66.4° |
| C10 | C9 | C14 | H21 | 60.4° | 56.6° |
| C10 | C9 | C14 | H22 | 59.6° | 63.4° |
| C10 | C9 | C14 | H23 | 179.6° | 176.7° |
| C9 | C10 | O11 | H25 | 180.0° | 60.0° |
| O11 | C10 | C16 | H24 | 118.4° | 119.9° |
| O11 | C10 | C16 | O15 | 168.1° | 8.2° |
| O11 | C10 | C16 | N6 | 11.4° | 171.9° |
| C10 | C16 | O15 | N6 | 179.5° | 179.9° |
| C10 | C16 | N6 | C17 | 179.0° | 175.6° |
| C16 | C10 | O11 | H25 | 53.6° | 60.0° |
| C10 | C16 | N6 | H26 | 1.0° | 4.5° |
| O15 | C16 | N6 | C17 | 0.5° | 4.4° |
| O15 | C16 | C10 | H24 | 49.7° | 128.1° |
| O15 | C16 | N6 | H26 | 179.5° | 175.6° |
| C16 | N6 | C17 | H26 | 180.0° | 180.0° |
| C16 | N6 | C17 | C18 | 78.7° | 180.0° |
| N6 | C16 | C10 | H24 | 129.8° | 51.9° |
| C16 | N6 | C17 | H27 | 42.8° | 59.9° |
| C16 | N6 | C17 | H39 | 159.9° | 60.0° |
| N6 | C17 | C18 | H27 | 121.5° | 120.0° |
| N6 | C17 | C18 | H39 | 121.5° | 120.0° |
| N6 | C17 | C18 | C19 | 161.5° | 180.0° |
| N6 | C17 | H27 | H39 | 115.2° | 120.0° |
| N6 | C17 | C18 | H28 | 40.4° | 60.0° |
| N6 | C17 | C18 | H40 | 77.3° | 60.0° |
| C17 | C18 | C19 | H28 | 121.2° | 120.0° |
| C17 | C18 | C19 | H40 | 121.2° | 120.0° |
| C17 | C18 | C19 | O16 | 152.3° | 0.0° |
| C17 | C18 | C19 | N7 | 27.5° | 180.0° |
| C18 | C17 | N6 | H26 | 101.3° | 0.0° |
| C18 | C17 | H27 | H39 | 115.3° | 119.9° |
| C17 | C18 | H28 | H40 | 116.4° | 120.0° |
| C18 | C19 | O16 | N7 | 179.7° | 180.0° |
| C18 | C19 | N7 | C20 | 179.8° | 180.0° |
| C19 | C18 | C17 | H27 | 77.0° | 59.9° |
| C19 | C18 | H28 | H40 | 116.4° | 119.9° |
| C18 | C19 | N7 | H29 | 0.2° | 0.0° |
| C19 | C18 | C17 | H39 | 40.1° | 60.0° |
| O16 | C19 | N7 | C20 | 0.0° | 0.0° |
| O16 | C19 | C18 | H28 | 86.6° | 120.0° |
| O16 | C19 | N7 | H29 | 180.0° | 180.0° |
| O16 | C19 | C18 | H40 | 31.1° | 120.0° |
| C19 | N7 | C20 | H29 | 180.0° | 180.0° |
| C19 | N7 | C20 | C21 | 107.0° | 180.0° |
| N7 | C19 | C18 | H28 | 93.7° | 59.9° |
| C19 | N7 | C20 | H30 | 14.3° | 60.0° |
| C19 | N7 | C20 | H31 | 131.7° | 60.0° |
| N7 | C19 | C18 | H40 | 148.6° | 60.0° |
| N7 | C20 | C21 | H30 | 121.3° | 120.0° |
| N7 | C20 | C21 | H31 | 121.3° | 120.0° |
| N7 | C20 | C21 | S1 | 145.5° | 180.0° |
| N7 | C20 | H30 | H31 | 115.9° | 120.0° |
| N7 | C20 | C21 | H32 | 93.4° | 60.0° |
| N7 | C20 | C21 | H33 | 24.3° | 60.0° |
| C20 | C21 | S1 | H32 | 121.2° | 120.0° |
| C20 | C21 | S1 | H33 | 121.1° | 120.0° |
| C20 | C21 | S1 | C22 | 140.6° | 180.0° |
| C21 | C20 | N7 | H29 | 73.0° | 0.0° |
| C21 | C20 | H30 | H31 | 115.8° | 120.0° |
| C20 | C21 | H32 | H33 | 116.3° | 120.0° |
| C21 | S1 | C22 | O17 | 12.2° | 0.0° |
| C21 | S1 | C22 | C23 | 161.7° | 180.0° |
| S1 | C21 | C20 | H30 | 24.2° | 60.0° |
| S1 | C21 | C20 | H31 | 93.2° | 60.0° |
| S1 | C21 | H32 | H33 | 116.3° | 120.0° |
| S1 | C22 | O17 | C23 | 173.9° | 180.0° |
| S1 | C22 | C23 | C24 | 148.1° | 180.0° |
| C22 | S1 | C21 | H32 | 19.5° | 60.0° |
| C22 | S1 | C21 | H33 | 98.2° | 60.0° |
| S1 | C22 | C23 | H34 | 90.7° | 59.9° |
| S1 | C22 | C23 | H41 | 26.9° | 60.0° |
| O17 | C22 | C23 | C24 | 38.0° | 0.0° |
| O17 | C22 | C23 | H34 | 83.2° | 120.0° |
| O17 | C22 | C23 | H41 | 159.2° | 120.0° |
| C22 | C23 | C24 | H34 | 121.2° | 120.1° |
| C22 | C23 | C24 | H41 | 121.2° | 120.0° |
| C22 | C23 | C24 | C25 | 170.2° | 180.0° |
| C22 | C23 | H34 | H41 | 116.2° | 120.0° |
| C22 | C23 | C24 | H35 | 68.6° | 59.9° |
| C22 | C23 | C24 | H42 | 49.0° | 60.0° |
| C23 | C24 | C25 | H35 | 121.2° | 120.0° |
| C23 | C24 | C25 | H42 | 121.2° | 120.0° |
| C24 | C23 | H34 | H41 | 116.3° | 120.0° |
| C23 | C24 | H35 | H42 | 116.2° | 120.0° |
| C23 | C24 | C25 | H36 | 180.0° | 180.0° |
| C23 | C24 | C25 | H37 | 60.0° | 60.0° |
| C23 | C24 | C25 | H38 | 60.0° | 60.0° |
| C25 | C24 | C23 | H34 | 49.0° | 59.9° |
| C25 | C24 | H35 | H42 | 116.3° | 120.0° |
| C24 | C25 | H36 | H37 | 120.0° | 120.1° |
| C24 | C25 | H36 | H38 | 120.0° | 119.9° |
| C24 | C25 | H37 | H38 | 120.0° | 120.0° |
| C25 | C24 | C23 | H41 | 68.6° | 60.0° |
| H3 | C1 | C2 | H4 | 31.1° | 21.4° |
| H3 | C1 | C3 | H11 | 141.8° | 123.9° |
| H4 | C2 | O3 | H5 | 56.0° | 62.2° |
| H4 | C2 | C4 | H6 | 94.0° | 160.2° |
| H11 | C3 | C5 | H12 | 115.0° | 66.1° |
| H11 | C3 | C5 | H13 | 2.6° | 173.9° |
| H18 | C13 | H19 | H20 | 120.0° | 119.9° |
| H21 | C14 | H22 | H23 | 120.0° | 120.0° |
| H24 | C10 | O11 | H25 | 64.0° | 180.0° |
| H26 | N6 | C17 | H27 | 137.2° | 120.0° |
| H26 | N6 | C17 | H39 | 20.1° | 120.0° |
| H27 | C17 | C18 | H28 | 161.8° | 180.0° |
| H27 | C17 | C18 | H40 | 44.2° | 60.0° |
| H28 | C18 | C17 | H39 | 81.1° | 60.0° |
| H29 | N7 | C20 | H30 | 165.7° | 120.1° |
| H29 | N7 | C20 | H31 | 48.3° | 120.0° |
| H30 | C20 | C21 | H32 | 145.3° | 180.0° |
| H30 | C20 | C21 | H33 | 97.0° | 60.0° |
| H31 | C20 | C21 | H32 | 28.0° | 60.0° |
| H31 | C20 | C21 | H33 | 145.7° | 180.0° |
| H34 | C23 | C24 | H35 | 170.2° | 180.0° |
| H34 | C23 | C24 | H42 | 72.2° | 60.0° |
| H35 | C24 | C25 | H36 | 58.8° | 60.0° |
| H35 | C24 | C25 | H37 | 178.8° | NaN° |
| H35 | C24 | C25 | H38 | 61.2° | 60.0° |
| H35 | C24 | C23 | H41 | 52.6° | 60.0° |
| H36 | C25 | H37 | H38 | 120.0° | 120.0° |
| H36 | C25 | C24 | H42 | 58.8° | 60.1° |
| H37 | C25 | C24 | H42 | 61.2° | 60.0° |
| H38 | C25 | C24 | H42 | 178.8° | 180.0° |
| H39 | C17 | C18 | H40 | 161.2° | 180.0° |
| H41 | C23 | C24 | H42 | 170.2° | 180.0° |
