PFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | C11 | sing | 1.43Å | 1.44Å | |
| C2 | O2 | sing | 1.45Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | C | sing | 1.34Å | 1.19Å | |
| C | OXT | doub | 1.21Å | 1.23Å | |
| C | CH3 | sing | 1.51Å | 1.49Å | |
| CH3 | HH31 | sing | 1.09Å | 1.10Å | |
| CH3 | HH32 | sing | 1.09Å | 1.10Å | |
| CH3 | HH33 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O3 | P | sing | 1.61Å | 1.61Å | |
| P | O31 | sing | 1.54Å | 1.54Å | |
| P | O32 | doub | 1.54Å | 1.55Å | |
| P | O33 | sing | 1.61Å | 1.56Å | |
| O33 | C31 | sing | 1.43Å | 1.43Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | N | sing | 1.47Å | 1.50Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| N | C1N | sing | 1.47Å | 1.49Å | |
| N | C2N | sing | 1.47Å | 1.49Å | |
| N | C3N | sing | 1.47Å | 1.50Å | |
| C1N | H1N1 | sing | 1.09Å | 1.10Å | |
| C1N | H1N2 | sing | 1.09Å | 1.10Å | |
| C1N | H1N3 | sing | 1.09Å | 1.10Å | |
| C2N | H2N1 | sing | 1.09Å | 1.10Å | |
| C2N | H2N2 | sing | 1.09Å | 1.10Å | |
| C2N | H2N3 | sing | 1.09Å | 1.10Å | |
| C3N | H3N1 | sing | 1.09Å | 1.10Å | |
| C3N | H3N2 | sing | 1.09Å | 1.10Å | |
| C3N | H3N3 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.61Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 113.0° | 109.5° |
| O1 | C1 | H11 | 108.6° | 109.5° |
| O1 | C1 | H12 | 108.6° | 109.4° |
| C1 | O1 | C11 | 108.6° | 114.0° |
| C2 | C1 | H11 | 108.6° | 109.5° |
| C2 | C1 | H12 | 108.6° | 109.5° |
| C1 | C2 | O2 | 114.1° | 109.4° |
| C1 | C2 | C3 | 108.2° | 109.5° |
| C1 | C2 | H2 | 107.7° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| O1 | C11 | C12 | 109.0° | 109.5° |
| O1 | C11 | H111 | 109.6° | 109.5° |
| O1 | C11 | H112 | 109.6° | 109.4° |
| O2 | C2 | C3 | 110.3° | 109.5° |
| O2 | C2 | H2 | 108.3° | 109.4° |
| C2 | O2 | C | 141.1° | 117.0° |
| C3 | C2 | H2 | 107.9° | 109.5° |
| C2 | C3 | O3 | 106.4° | 109.5° |
| C2 | C3 | H31 | 110.2° | 109.5° |
| C2 | C3 | H32 | 110.2° | 109.5° |
| O2 | C | OXT | 125.6° | 120.0° |
| O2 | C | CH3 | 118.3° | 120.0° |
| OXT | C | CH3 | 116.1° | 120.0° |
| C | CH3 | HH31 | 109.5° | 109.5° |
| C | CH3 | HH32 | 109.5° | 109.5° |
| C | CH3 | HH33 | 109.4° | 109.5° |
| HH31 | CH3 | HH32 | 109.5° | 109.5° |
| HH31 | CH3 | HH33 | 109.4° | 109.5° |
| HH32 | CH3 | HH33 | 109.5° | 109.4° |
| O3 | C3 | H31 | 110.2° | 109.4° |
| O3 | C3 | H32 | 110.2° | 109.5° |
| C3 | O3 | P | 120.2° | 122.9° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| C12 | C11 | H111 | 109.6° | 109.5° |
| C12 | C11 | H112 | 109.6° | 109.5° |
| C11 | C12 | C13 | 108.9° | 109.5° |
| C11 | C12 | H121 | 109.6° | 109.4° |
| C11 | C12 | H122 | 109.6° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| C13 | C12 | H121 | 109.6° | 109.4° |
| C13 | C12 | H122 | 109.6° | 109.5° |
| C12 | C13 | C14 | 108.0° | 109.5° |
| C12 | C13 | H131 | 109.8° | 109.5° |
| C12 | C13 | H132 | 109.8° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| O3 | P | O31 | 110.6° | 109.5° |
| O3 | P | O32 | 104.1° | 109.5° |
| O3 | P | O33 | 107.9° | 109.4° |
| O31 | P | O32 | 116.9° | 109.5° |
| O31 | P | O33 | 108.1° | 109.5° |
| O32 | P | O33 | 108.9° | 109.5° |
| P | O33 | C31 | 115.7° | 123.0° |
| O33 | C31 | C32 | 105.6° | 109.4° |
| O33 | C31 | H311 | 110.5° | 109.5° |
| O33 | C31 | H312 | 110.4° | 109.5° |
| C32 | C31 | H311 | 110.4° | 109.5° |
| C32 | C31 | H312 | 110.4° | 109.5° |
| C31 | C32 | N | 114.7° | 109.5° |
| C31 | C32 | H321 | 108.1° | 109.5° |
| C31 | C32 | H322 | 108.1° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| N | C32 | H321 | 108.2° | 109.5° |
| N | C32 | H322 | 108.2° | 109.5° |
| C32 | N | C1N | 106.6° | 109.5° |
| C32 | N | C2N | 109.7° | 109.5° |
| C32 | N | C3N | 117.2° | 109.5° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| C1N | N | C2N | 109.2° | 109.4° |
| C1N | N | C3N | 108.2° | 109.4° |
| N | C1N | H1N1 | 109.5° | 109.5° |
| N | C1N | H1N2 | 109.4° | 109.5° |
| N | C1N | H1N3 | 109.5° | 109.4° |
| C2N | N | C3N | 105.9° | 109.5° |
| N | C2N | H2N1 | 109.5° | 109.4° |
| N | C2N | H2N2 | 109.5° | 109.4° |
| N | C2N | H2N3 | 109.5° | 109.5° |
| N | C3N | H3N1 | 109.5° | 109.5° |
| N | C3N | H3N2 | 109.5° | 109.5° |
| N | C3N | H3N3 | 109.5° | 109.5° |
| H1N1 | C1N | H1N2 | 109.5° | 109.5° |
| H1N1 | C1N | H1N3 | 109.5° | 109.5° |
| H1N2 | C1N | H1N3 | 109.5° | 109.5° |
| H2N1 | C2N | H2N2 | 109.5° | 109.5° |
| H2N1 | C2N | H2N3 | 109.5° | 109.5° |
| H2N2 | C2N | H2N3 | 109.5° | 109.5° |
| H3N1 | C3N | H3N2 | 109.4° | 109.5° |
| H3N1 | C3N | H3N3 | 109.4° | 109.4° |
| H3N2 | C3N | H3N3 | 109.5° | 109.4° |
| C14 | C13 | H131 | 109.8° | 109.4° |
| C14 | C13 | H132 | 109.8° | 109.5° |
| C13 | C14 | C15 | 106.3° | 109.5° |
| C13 | C14 | H141 | 110.3° | 109.4° |
| C13 | C14 | H142 | 110.2° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| C15 | C14 | H141 | 110.3° | 109.4° |
| C15 | C14 | H142 | 110.3° | 109.5° |
| C14 | C15 | C16 | 110.1° | 109.5° |
| C14 | C15 | H151 | 109.3° | 109.5° |
| C14 | C15 | H152 | 109.3° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| C16 | C15 | H151 | 109.3° | 109.5° |
| C16 | C15 | H152 | 109.3° | 109.5° |
| C15 | C16 | C17 | 109.8° | 109.4° |
| C15 | C16 | H161 | 109.4° | 109.5° |
| C15 | C16 | H162 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| C17 | C16 | H161 | 109.4° | 109.5° |
| C17 | C16 | H162 | 109.4° | 109.5° |
| C16 | C17 | C18 | 110.0° | 109.4° |
| C16 | C17 | H171 | 109.3° | 109.5° |
| C16 | C17 | H172 | 109.3° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| C18 | C17 | H171 | 109.3° | 109.4° |
| C18 | C17 | H172 | 109.3° | 109.5° |
| C17 | C18 | C19 | 108.0° | 109.4° |
| C17 | C18 | H181 | 109.8° | 109.5° |
| C17 | C18 | H182 | 109.8° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| C19 | C18 | H181 | 109.8° | 109.5° |
| C19 | C18 | H182 | 109.8° | 109.5° |
| C18 | C19 | C20 | 109.4° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H192 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| C20 | C19 | H191 | 109.5° | 109.5° |
| C20 | C19 | H192 | 109.5° | 109.5° |
| C19 | C20 | C21 | 109.7° | 109.5° |
| C19 | C20 | H201 | 109.4° | 109.5° |
| C19 | C20 | H202 | 109.4° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| C21 | C20 | H201 | 109.4° | 109.5° |
| C21 | C20 | H202 | 109.4° | 109.5° |
| C20 | C21 | C22 | 107.0° | 109.5° |
| C20 | C21 | H211 | 110.1° | 109.5° |
| C20 | C21 | H212 | 110.1° | 109.4° |
| H201 | C20 | H202 | 109.4° | 109.4° |
| C22 | C21 | H211 | 110.1° | 109.5° |
| C22 | C21 | H212 | 110.1° | 109.5° |
| C21 | C22 | C23 | 108.9° | 109.5° |
| C21 | C22 | H221 | 109.6° | 109.5° |
| C21 | C22 | H222 | 109.6° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| C23 | C22 | H221 | 109.6° | 109.5° |
| C23 | C22 | H222 | 109.6° | 109.4° |
| C22 | C23 | C24 | 109.1° | 109.5° |
| C22 | C23 | H231 | 109.5° | 109.5° |
| C22 | C23 | H232 | 109.6° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| C24 | C23 | H231 | 109.6° | 109.5° |
| C24 | C23 | H232 | 109.5° | 109.5° |
| C23 | C24 | C25 | 106.9° | 109.5° |
| C23 | C24 | H241 | 110.1° | 109.5° |
| C23 | C24 | H242 | 110.1° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| C25 | C24 | H241 | 110.1° | 109.5° |
| C25 | C24 | H242 | 110.1° | 109.4° |
| C24 | C25 | C26 | 109.9° | 109.5° |
| C24 | C25 | H251 | 109.4° | 109.5° |
| C24 | C25 | H252 | 109.3° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| C26 | C25 | H251 | 109.4° | 109.5° |
| C26 | C25 | H252 | 109.4° | 109.5° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C25 | C26 | H263 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.4° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H11 | 120.5° | 120.0° |
| O1 | C1 | C2 | H12 | 120.5° | 119.9° |
| O1 | C1 | H11 | H12 | 118.4° | 119.9° |
| O1 | C1 | C2 | O2 | 0.4° | 65.0° |
| O1 | C1 | C2 | C3 | 123.7° | 175.0° |
| O1 | C1 | C2 | H2 | 119.9° | 54.9° |
| C1 | O1 | C11 | C12 | 121.1° | 180.0° |
| C1 | O1 | C11 | H111 | 1.2° | 60.0° |
| C1 | O1 | C11 | H112 | 119.0° | 60.0° |
| C2 | C1 | H11 | H12 | 118.4° | 120.0° |
| C2 | C1 | O1 | C11 | 175.4° | 179.9° |
| C1 | C2 | O2 | C3 | 122.1° | 120.0° |
| C1 | C2 | O2 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 116.3° | 120.1° |
| C1 | C2 | O2 | C | 98.6° | 90.0° |
| C1 | C2 | C3 | O3 | 87.2° | 175.1° |
| C1 | C2 | C3 | H31 | 153.3° | 65.0° |
| C1 | C2 | C3 | H32 | 32.4° | 55.0° |
| H11 | C1 | O1 | C11 | 64.1° | 60.0° |
| H11 | C1 | C2 | O2 | 120.1° | 55.1° |
| H11 | C1 | C2 | C3 | 3.2° | 65.0° |
| H11 | C1 | C2 | H2 | 119.6° | 174.9° |
| H12 | C1 | O1 | C11 | 54.9° | 60.0° |
| H12 | C1 | C2 | O2 | 121.0° | 175.1° |
| H12 | C1 | C2 | C3 | 115.8° | 55.1° |
| H12 | C1 | C2 | H2 | 0.6° | 65.0° |
| O1 | C11 | C12 | H111 | 119.9° | 120.0° |
| O1 | C11 | C12 | H112 | 119.9° | 120.0° |
| O1 | C11 | H111 | H112 | 120.2° | 120.0° |
| O1 | C11 | C12 | C13 | 152.3° | 180.0° |
| O1 | C11 | C12 | H121 | 87.7° | 60.0° |
| O1 | C11 | C12 | H122 | 32.4° | 60.0° |
| O2 | C2 | C3 | H2 | 118.2° | 119.9° |
| C2 | O2 | C | OXT | 26.1° | 0.0° |
| C2 | O2 | C | CH3 | 153.8° | 180.0° |
| O2 | C2 | C3 | O3 | 147.3° | 65.0° |
| O2 | C2 | C3 | H31 | 27.8° | 55.0° |
| O2 | C2 | C3 | H32 | 93.1° | 175.0° |
| C3 | C2 | O2 | C | 139.3° | 150.0° |
| C2 | C3 | O3 | H31 | 119.5° | 119.9° |
| C2 | C3 | O3 | H32 | 119.5° | 120.0° |
| C2 | C3 | H31 | H32 | 121.4° | 120.0° |
| C2 | C3 | O3 | P | 95.7° | 180.0° |
| H2 | C2 | O2 | C | 21.4° | 30.0° |
| H2 | C2 | C3 | O3 | 29.1° | 55.0° |
| H2 | C2 | C3 | H31 | 90.4° | 174.9° |
| H2 | C2 | C3 | H32 | 148.7° | 65.0° |
| O2 | C | OXT | CH3 | 179.9° | 180.0° |
| O2 | C | CH3 | HH31 | 179.9° | 90.0° |
| O2 | C | CH3 | HH32 | 59.8° | 150.0° |
| O2 | C | CH3 | HH33 | 60.1° | 30.0° |
| OXT | C | CH3 | HH31 | 0.0° | 90.0° |
| OXT | C | CH3 | HH32 | 120.0° | 30.0° |
| OXT | C | CH3 | HH33 | 120.0° | 150.0° |
| C | CH3 | HH31 | HH32 | 120.0° | 120.1° |
| C | CH3 | HH31 | HH33 | 120.0° | 120.0° |
| C | CH3 | HH32 | HH33 | 120.0° | 120.0° |
| HH31 | CH3 | HH32 | HH33 | 120.0° | 120.0° |
| O3 | C3 | H31 | H32 | 121.4° | 120.0° |
| C3 | O3 | P | O31 | 61.4° | 65.1° |
| C3 | O3 | P | O32 | 64.9° | 55.0° |
| C3 | O3 | P | O33 | 179.5° | 175.0° |
| H31 | C3 | O3 | P | 23.8° | 60.1° |
| H32 | C3 | O3 | P | 144.8° | 60.0° |
| C12 | C11 | H111 | H112 | 120.2° | 120.0° |
| C11 | C12 | C13 | H121 | 119.9° | 119.9° |
| C11 | C12 | C13 | H122 | 119.9° | 120.0° |
| C11 | C12 | H121 | H122 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 110.7° | 180.0° |
| C11 | C12 | C13 | H131 | 129.5° | 60.0° |
| C11 | C12 | C13 | H132 | 9.0° | 59.9° |
| H111 | C11 | C12 | C13 | 32.4° | 60.0° |
| H111 | C11 | C12 | H121 | 152.3° | 180.0° |
| H111 | C11 | C12 | H122 | 87.5° | 60.0° |
| H112 | C11 | C12 | C13 | 87.7° | 60.0° |
| H112 | C11 | C12 | H121 | 32.2° | 59.9° |
| H112 | C11 | C12 | H122 | 152.3° | 180.0° |
| C13 | C12 | H121 | H122 | 120.3° | 120.1° |
| C12 | C13 | C14 | H131 | 119.8° | 120.0° |
| C12 | C13 | C14 | H132 | 119.8° | 120.1° |
| C12 | C13 | H131 | H132 | 120.7° | 120.0° |
| C12 | C13 | C14 | C15 | 154.5° | NaN° |
| C12 | C13 | C14 | H141 | 86.0° | 60.1° |
| C12 | C13 | C14 | H142 | 35.0° | 59.9° |
| H121 | C12 | C13 | C14 | 9.2° | 60.1° |
| H121 | C12 | C13 | H131 | 110.6° | 180.0° |
| H121 | C12 | C13 | H132 | 129.0° | 60.0° |
| H122 | C12 | C13 | C14 | 129.4° | 60.0° |
| H122 | C12 | C13 | H131 | 9.6° | 60.0° |
| H122 | C12 | C13 | H132 | 110.9° | 179.9° |
| O3 | P | O31 | O32 | 118.8° | 120.1° |
| O3 | P | O31 | O33 | 118.0° | 119.9° |
| O3 | P | O32 | O33 | 114.9° | 120.0° |
| O3 | P | O33 | C31 | 162.9° | 175.0° |
| O31 | P | O32 | O33 | 122.8° | 120.0° |
| O31 | P | O33 | C31 | 43.3° | 65.0° |
| O32 | P | O33 | C31 | 84.7° | 55.0° |
| P | O33 | C31 | C32 | 124.2° | 180.0° |
| P | O33 | C31 | H311 | 116.4° | 60.0° |
| P | O33 | C31 | H312 | 4.9° | 60.0° |
| O33 | C31 | C32 | H311 | 119.4° | 120.0° |
| O33 | C31 | C32 | H312 | 119.4° | 120.0° |
| O33 | C31 | H311 | H312 | 121.8° | 120.0° |
| O33 | C31 | C32 | N | 179.7° | 66.5° |
| O33 | C31 | C32 | H321 | 58.9° | 173.5° |
| O33 | C31 | C32 | H322 | 59.5° | 53.5° |
| C32 | C31 | H311 | H312 | 121.8° | 120.0° |
| C31 | C32 | N | H321 | 120.7° | 120.0° |
| C31 | C32 | N | H322 | 120.8° | 120.0° |
| C31 | C32 | H321 | H322 | 117.6° | 120.0° |
| C31 | C32 | N | C1N | 121.5° | 54.4° |
| C31 | C32 | N | C2N | 120.4° | 174.4° |
| C31 | C32 | N | C3N | 0.2° | 65.6° |
| H311 | C31 | C32 | N | 60.9° | 53.5° |
| H311 | C31 | C32 | H321 | 178.3° | 66.5° |
| H311 | C31 | C32 | H322 | 59.8° | 173.5° |
| H312 | C31 | C32 | N | 60.3° | 173.5° |
| H312 | C31 | C32 | H321 | 60.5° | 53.5° |
| H312 | C31 | C32 | H322 | 178.9° | 66.5° |
| N | C32 | H321 | H322 | 117.7° | 120.0° |
| C32 | N | C1N | C2N | 118.4° | 120.0° |
| C32 | N | C1N | C3N | 126.9° | 120.0° |
| C32 | N | C2N | C3N | 127.3° | 120.0° |
| C32 | N | C1N | H1N1 | 180.0° | 60.0° |
| C32 | N | C1N | H1N2 | 60.0° | 180.0° |
| C32 | N | C1N | H1N3 | 60.0° | 60.0° |
| C32 | N | C2N | H2N1 | 180.0° | 60.0° |
| C32 | N | C2N | H2N2 | 60.0° | 180.0° |
| C32 | N | C2N | H2N3 | 60.0° | 60.0° |
| C32 | N | C3N | H3N1 | 180.0° | 71.0° |
| C32 | N | C3N | H3N2 | 60.0° | 168.9° |
| C32 | N | C3N | H3N3 | 60.0° | 48.9° |
| H321 | C32 | N | C1N | 0.7° | 65.6° |
| H321 | C32 | N | C2N | 118.8° | 54.4° |
| H321 | C32 | N | C3N | 120.5° | 174.4° |
| H322 | C32 | N | C1N | 117.7° | 174.4° |
| H322 | C32 | N | C2N | 0.4° | 65.6° |
| H322 | C32 | N | C3N | 121.0° | 54.4° |
| C1N | N | C2N | C3N | 116.2° | 119.9° |
| N | C1N | H1N1 | H1N2 | 120.0° | 120.0° |
| N | C1N | H1N1 | H1N3 | 120.0° | 119.9° |
| N | C1N | H1N2 | H1N3 | 120.0° | 120.0° |
| C1N | N | C2N | H2N1 | 63.5° | 179.9° |
| C1N | N | C2N | H2N2 | 56.5° | 60.0° |
| C1N | N | C2N | H2N3 | 176.4° | 60.0° |
| C1N | N | C3N | H3N1 | 59.6° | 49.0° |
| C1N | N | C3N | H3N2 | 179.6° | 71.0° |
| C1N | N | C3N | H3N3 | 60.4° | 169.0° |
| C2N | N | C1N | H1N1 | 61.6° | 60.0° |
| C2N | N | C1N | H1N2 | 178.4° | 60.0° |
| C2N | N | C1N | H1N3 | 58.4° | 180.0° |
| N | C2N | H2N1 | H2N2 | 120.0° | 120.0° |
| N | C2N | H2N1 | H2N3 | 120.0° | 120.0° |
| N | C2N | H2N2 | H2N3 | 120.0° | 120.0° |
| C2N | N | C3N | H3N1 | 57.4° | 169.0° |
| C2N | N | C3N | H3N2 | 62.6° | 48.9° |
| C2N | N | C3N | H3N3 | 177.4° | 71.1° |
| C3N | N | C1N | H1N1 | 53.2° | 180.0° |
| C3N | N | C1N | H1N2 | 66.8° | 60.0° |
| C3N | N | C1N | H1N3 | 173.2° | 60.1° |
| C3N | N | C2N | H2N1 | 52.7° | 60.0° |
| C3N | N | C2N | H2N2 | 172.7° | 60.0° |
| C3N | N | C2N | H2N3 | 67.3° | 180.0° |
| N | C3N | H3N1 | H3N2 | 120.0° | 120.1° |
| N | C3N | H3N1 | H3N3 | 120.0° | 120.0° |
| N | C3N | H3N2 | H3N3 | 120.0° | 120.0° |
| H1N1 | C1N | H1N2 | H1N3 | 120.0° | 120.0° |
| H2N1 | C2N | H2N2 | H2N3 | 120.0° | 120.1° |
| H3N1 | C3N | H3N2 | H3N3 | 120.0° | 119.9° |
| C14 | C13 | H131 | H132 | 120.7° | 120.0° |
| C13 | C14 | C15 | H141 | 119.5° | 119.9° |
| C13 | C14 | C15 | H142 | 119.5° | 120.1° |
| C13 | C14 | H141 | H142 | 121.4° | 120.0° |
| C13 | C14 | C15 | C16 | 148.3° | 180.0° |
| C13 | C14 | C15 | H151 | 28.2° | 60.0° |
| C13 | C14 | C15 | H152 | 91.6° | 59.9° |
| H131 | C13 | C14 | C15 | 34.7° | 60.0° |
| H131 | C13 | C14 | H141 | 154.2° | 180.0° |
| H131 | C13 | C14 | H142 | 84.8° | 60.1° |
| H132 | C13 | C14 | C15 | 85.7° | 59.9° |
| H132 | C13 | C14 | H141 | 33.8° | 60.0° |
| H132 | C13 | C14 | H142 | 154.8° | 180.0° |
| C15 | C14 | H141 | H142 | 121.5° | 120.1° |
| C14 | C15 | C16 | H151 | 120.1° | 120.0° |
| C14 | C15 | C16 | H152 | 120.1° | 120.1° |
| C14 | C15 | H151 | H152 | 119.7° | 120.0° |
| C14 | C15 | C16 | C17 | 81.9° | 180.0° |
| C14 | C15 | C16 | H161 | 158.1° | 60.0° |
| C14 | C15 | C16 | H162 | 38.2° | 60.0° |
| H141 | C14 | C15 | C16 | 92.2° | 60.1° |
| H141 | C14 | C15 | H151 | 147.7° | 180.0° |
| H141 | C14 | C15 | H152 | 27.9° | 60.0° |
| H142 | C14 | C15 | C16 | 28.8° | 60.0° |
| H142 | C14 | C15 | H151 | 91.3° | 60.0° |
| H142 | C14 | C15 | H152 | 148.9° | 180.0° |
| C16 | C15 | H151 | H152 | 119.7° | 120.0° |
| C15 | C16 | C17 | H161 | 120.0° | 120.0° |
| C15 | C16 | C17 | H162 | 120.1° | 120.0° |
| C15 | C16 | H161 | H162 | 119.9° | 120.0° |
| C15 | C16 | C17 | C18 | 158.0° | 180.0° |
| C15 | C16 | C17 | H171 | 81.9° | 60.1° |
| C15 | C16 | C17 | H172 | 38.0° | 60.0° |
| H151 | C15 | C16 | C17 | 38.2° | 60.0° |
| H151 | C15 | C16 | H161 | 81.8° | 180.0° |
| H151 | C15 | C16 | H162 | 158.3° | 60.0° |
| H152 | C15 | C16 | C17 | 158.1° | 60.0° |
| H152 | C15 | C16 | H161 | 38.0° | 60.0° |
| H152 | C15 | C16 | H162 | 81.9° | 180.0° |
| C17 | C16 | H161 | H162 | 119.8° | 120.1° |
| C16 | C17 | C18 | H171 | 120.1° | 119.9° |
| C16 | C17 | C18 | H172 | 120.1° | 120.0° |
| C16 | C17 | H171 | H172 | 119.8° | 120.0° |
| C16 | C17 | C18 | C19 | 115.6° | 180.0° |
| C16 | C17 | C18 | H181 | 4.2° | 60.0° |
| C16 | C17 | C18 | H182 | 124.6° | 60.0° |
| H161 | C16 | C17 | C18 | 38.0° | 60.0° |
| H161 | C16 | C17 | H171 | 158.1° | 180.0° |
| H161 | C16 | C17 | H172 | 82.1° | 60.0° |
| H162 | C16 | C17 | C18 | 81.9° | 60.0° |
| H162 | C16 | C17 | H171 | 38.2° | 59.9° |
| H162 | C16 | C17 | H172 | 158.0° | 180.0° |
| C18 | C17 | H171 | H172 | 119.7° | 120.0° |
| C17 | C18 | C19 | H181 | 119.8° | 120.0° |
| C17 | C18 | C19 | H182 | 119.8° | 120.0° |
| C17 | C18 | H181 | H182 | 120.7° | 120.0° |
| C17 | C18 | C19 | C20 | 170.4° | 180.0° |
| C17 | C18 | C19 | H191 | 69.6° | 60.0° |
| C17 | C18 | C19 | H192 | 50.4° | 60.0° |
| H171 | C17 | C18 | C19 | 124.3° | 60.0° |
| H171 | C17 | C18 | H181 | 115.9° | 180.0° |
| H171 | C17 | C18 | H182 | 4.5° | 60.0° |
| H172 | C17 | C18 | C19 | 4.5° | 60.0° |
| H172 | C17 | C18 | H181 | 124.2° | 60.0° |
| H172 | C17 | C18 | H182 | 115.3° | 180.0° |
| C19 | C18 | H181 | H182 | 120.7° | 120.0° |
| C18 | C19 | C20 | H191 | 120.0° | 120.0° |
| C18 | C19 | C20 | H192 | 120.0° | 119.9° |
| C18 | C19 | H191 | H192 | 120.1° | 120.0° |
| C18 | C19 | C20 | C21 | 99.9° | 180.0° |
| C18 | C19 | C20 | H201 | 20.1° | 60.0° |
| C18 | C19 | C20 | H202 | 140.1° | 60.0° |
| H181 | C18 | C19 | C20 | 50.6° | 60.0° |
| H181 | C18 | C19 | H191 | 170.6° | 180.0° |
| H181 | C18 | C19 | H192 | 69.4° | 60.0° |
| H182 | C18 | C19 | C20 | 69.8° | 60.1° |
| H182 | C18 | C19 | H191 | 50.2° | 59.9° |
| H182 | C18 | C19 | H192 | 170.2° | 180.0° |
| C20 | C19 | H191 | H192 | 120.0° | 120.0° |
| C19 | C20 | C21 | H201 | 120.1° | 120.0° |
| C19 | C20 | C21 | H202 | 120.1° | 120.0° |
| C19 | C20 | H201 | H202 | 119.9° | 120.0° |
| C19 | C20 | C21 | C22 | 148.4° | NaN° |
| C19 | C20 | C21 | H211 | 92.0° | 60.0° |
| C19 | C20 | C21 | H212 | 28.8° | 60.0° |
| H191 | C19 | C20 | C21 | 140.1° | 60.0° |
| H191 | C19 | C20 | H201 | 99.9° | 180.0° |
| H191 | C19 | C20 | H202 | 20.1° | 60.0° |
| H192 | C19 | C20 | C21 | 20.1° | 60.1° |
| H192 | C19 | C20 | H201 | 140.1° | 60.0° |
| H192 | C19 | C20 | H202 | 100.0° | 179.9° |
| C21 | C20 | H201 | H202 | 119.9° | 120.0° |
| C20 | C21 | C22 | H211 | 119.6° | 120.0° |
| C20 | C21 | C22 | H212 | 119.6° | 120.0° |
| C20 | C21 | H211 | H212 | 121.2° | 120.0° |
| C20 | C21 | C22 | C23 | 135.7° | 180.0° |
| C20 | C21 | C22 | H221 | 15.8° | 60.0° |
| C20 | C21 | C22 | H222 | 104.4° | 60.0° |
| H201 | C20 | C21 | C22 | 28.3° | 60.0° |
| H201 | C20 | C21 | H211 | 147.9° | NaN° |
| H201 | C20 | C21 | H212 | 91.3° | 60.0° |
| H202 | C20 | C21 | C22 | 91.6° | 60.0° |
| H202 | C20 | C21 | H211 | 28.0° | 60.0° |
| H202 | C20 | C21 | H212 | 148.8° | 180.0° |
| C22 | C21 | H211 | H212 | 121.2° | 120.0° |
| C21 | C22 | C23 | H221 | 119.9° | 120.0° |
| C21 | C22 | C23 | H222 | 119.9° | 120.0° |
| C21 | C22 | H221 | H222 | 120.3° | 120.0° |
| C21 | C22 | C23 | C24 | 164.5° | 180.0° |
| C21 | C22 | C23 | H231 | 75.6° | 60.0° |
| C21 | C22 | C23 | H232 | 44.5° | 60.0° |
| H211 | C21 | C22 | C23 | 104.7° | 60.0° |
| H211 | C21 | C22 | H221 | 135.4° | 180.0° |
| H211 | C21 | C22 | H222 | 15.2° | 60.0° |
| H212 | C21 | C22 | C23 | 16.1° | 60.1° |
| H212 | C21 | C22 | H221 | 103.8° | 60.0° |
| H212 | C21 | C22 | H222 | 136.0° | 180.0° |
| C23 | C22 | H221 | H222 | 120.3° | 120.0° |
| C22 | C23 | C24 | H231 | 119.9° | 120.0° |
| C22 | C23 | C24 | H232 | 120.0° | 119.9° |
| C22 | C23 | H231 | H232 | 120.2° | 120.0° |
| C22 | C23 | C24 | C25 | 151.2° | 180.0° |
| C22 | C23 | C24 | H241 | 89.2° | 60.0° |
| C22 | C23 | C24 | H242 | 31.6° | 60.1° |
| H221 | C22 | C23 | C24 | 44.5° | 60.0° |
| H221 | C22 | C23 | H231 | 164.5° | 180.0° |
| H221 | C22 | C23 | H232 | 75.4° | 60.0° |
| H222 | C22 | C23 | C24 | 75.6° | 60.0° |
| H222 | C22 | C23 | H231 | 44.3° | 60.0° |
| H222 | C22 | C23 | H232 | 164.4° | 180.0° |
| C24 | C23 | H231 | H232 | 120.1° | 120.0° |
| C23 | C24 | C25 | H241 | 119.6° | 120.0° |
| C23 | C24 | C25 | H242 | 119.6° | 120.0° |
| C23 | C24 | H241 | H242 | 121.2° | 120.0° |
| C23 | C24 | C25 | C26 | 128.3° | 180.0° |
| C23 | C24 | C25 | H251 | 111.6° | 60.0° |
| C23 | C24 | C25 | H252 | 8.3° | 60.0° |
| H231 | C23 | C24 | C25 | 31.3° | 60.0° |
| H231 | C23 | C24 | H241 | 150.9° | NaN° |
| H231 | C23 | C24 | H242 | 88.3° | 60.0° |
| H232 | C23 | C24 | C25 | 88.8° | 60.0° |
| H232 | C23 | C24 | H241 | 30.8° | 60.0° |
| H232 | C23 | C24 | H242 | 151.6° | 180.0° |
| C25 | C24 | H241 | H242 | 121.2° | 120.0° |
| C24 | C25 | C26 | H251 | 120.1° | 120.0° |
| C24 | C25 | C26 | H252 | 120.0° | 120.0° |
| C24 | C25 | H251 | H252 | 119.8° | 120.0° |
| C24 | C25 | C26 | H261 | 180.0° | 180.0° |
| C24 | C25 | C26 | H262 | 60.0° | 60.0° |
| C24 | C25 | C26 | H263 | 60.0° | 60.0° |
| H241 | C24 | C25 | C26 | 8.7° | 60.0° |
| H241 | C24 | C25 | H251 | 128.8° | 180.0° |
| H241 | C24 | C25 | H252 | 111.3° | 60.0° |
| H242 | C24 | C25 | C26 | 112.1° | 60.0° |
| H242 | C24 | C25 | H251 | 8.0° | 60.0° |
| H242 | C24 | C25 | H252 | 127.9° | 180.0° |
| C26 | C25 | H251 | H252 | 119.8° | 120.0° |
| C25 | C26 | H261 | H262 | 120.0° | 120.0° |
| C25 | C26 | H261 | H263 | 120.0° | 120.0° |
| C25 | C26 | H262 | H263 | 120.0° | 120.0° |
| H251 | C25 | C26 | H261 | 59.9° | 60.0° |
| H251 | C25 | C26 | H262 | 179.9° | 180.0° |
| H251 | C25 | C26 | H263 | 60.1° | 60.0° |
| H252 | C25 | C26 | H261 | 60.0° | 60.0° |
| H252 | C25 | C26 | H262 | 60.0° | 60.0° |
| H252 | C25 | C26 | H263 | 180.0° | 180.0° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
