PE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O2 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.09Å | |
| C3 | H32 | sing | 1.09Å | 1.09Å | |
| O2 | P1 | sing | 1.61Å | 1.61Å | |
| P1 | OP1 | doub | 1.48Å | 1.48Å | |
| P1 | OP2 | sing | 1.61Å | 1.48Å | |
| P1 | OP3 | sing | 1.61Å | 1.62Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| C4 | O5 | sing | 1.43Å | 1.43Å | |
| C4 | H41 | sing | 1.09Å | 1.09Å | |
| C4 | H42 | sing | 1.09Å | 1.09Å | |
| O5 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.09Å | |
| C6 | H62 | sing | 1.09Å | 1.09Å | |
| C7 | O8 | sing | 1.43Å | 1.43Å | |
| C7 | H71 | sing | 1.09Å | 1.09Å | |
| C7 | H72 | sing | 1.09Å | 1.09Å | |
| O8 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.09Å | |
| C9 | H92 | sing | 1.09Å | 1.09Å | |
| C10 | O11 | sing | 1.43Å | 1.43Å | |
| C10 | H101 | sing | 1.09Å | 1.09Å | |
| C10 | H102 | sing | 1.09Å | 1.09Å | |
| O11 | C12 | sing | 1.43Å | 1.43Å | |
| O20 | C19 | sing | 1.43Å | 1.42Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.09Å | |
| C19 | H192 | sing | 1.09Å | 1.09Å | |
| C18 | O17 | sing | 1.43Å | 1.43Å | |
| C18 | H181 | sing | 1.09Å | 1.09Å | |
| C18 | H182 | sing | 1.09Å | 1.09Å | |
| O17 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.09Å | |
| C16 | H162 | sing | 1.09Å | 1.09Å | |
| C15 | O14 | sing | 1.43Å | 1.43Å | |
| C15 | H151 | sing | 1.09Å | 1.09Å | |
| C15 | H152 | sing | 1.09Å | 1.09Å | |
| O14 | C13 | sing | 1.43Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.09Å | |
| C13 | H132 | sing | 1.09Å | 1.09Å | |
| C12 | H121 | sing | 1.09Å | 1.09Å | |
| C12 | H122 | sing | 1.09Å | 1.09Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C4 | 110.4° | 109.5° |
| O2 | C3 | H31 | 110.1° | 109.5° |
| O2 | C3 | H32 | 109.8° | 109.5° |
| C3 | O2 | P1 | 121.1° | 106.8° |
| C4 | C3 | H31 | 109.2° | 109.5° |
| C4 | C3 | H32 | 108.3° | 109.5° |
| C3 | C4 | O5 | 110.3° | 109.5° |
| C3 | C4 | H41 | 109.3° | 109.5° |
| C3 | C4 | H42 | 108.3° | 109.5° |
| H31 | C3 | H32 | 109.0° | 109.4° |
| O2 | P1 | OP1 | 107.9° | 109.4° |
| O2 | P1 | OP2 | 108.3° | 109.5° |
| O2 | P1 | OP3 | 103.2° | 109.6° |
| OP1 | P1 | OP2 | 119.7° | 109.5° |
| OP1 | P1 | OP3 | 107.9° | 109.5° |
| OP2 | P1 | OP3 | 108.7° | 109.4° |
| P1 | OP2 | HOP2 | 108.2° | 106.8° |
| P1 | OP3 | HOP3 | 103.3° | 106.8° |
| O5 | C4 | H41 | 109.7° | 109.5° |
| O5 | C4 | H42 | 110.0° | 109.5° |
| C4 | O5 | C6 | 110.5° | 106.8° |
| H41 | C4 | H42 | 109.3° | 109.4° |
| O5 | C6 | C7 | 110.7° | 109.5° |
| O5 | C6 | H61 | 110.0° | 109.5° |
| O5 | C6 | H62 | 109.4° | 109.5° |
| C7 | C6 | H61 | 108.3° | 109.5° |
| C7 | C6 | H62 | 109.1° | 109.5° |
| C6 | C7 | O8 | 107.8° | 109.4° |
| C6 | C7 | H71 | 109.9° | 109.4° |
| C6 | C7 | H72 | 109.2° | 109.5° |
| H61 | C6 | H62 | 109.2° | 109.5° |
| O8 | C7 | H71 | 109.9° | 109.5° |
| O8 | C7 | H72 | 110.4° | 109.5° |
| C7 | O8 | C9 | 112.3° | 106.8° |
| H71 | C7 | H72 | 109.6° | 109.5° |
| O8 | C9 | C10 | 107.4° | 109.4° |
| O8 | C9 | H91 | 110.6° | 109.6° |
| O8 | C9 | H92 | 110.0° | 109.4° |
| C10 | C9 | H91 | 109.7° | 109.4° |
| C10 | C9 | H92 | 109.8° | 109.5° |
| C9 | C10 | O11 | 110.9° | 109.5° |
| C9 | C10 | H101 | 108.3° | 109.5° |
| C9 | C10 | H102 | 109.0° | 109.5° |
| H91 | C9 | H92 | 109.3° | 109.5° |
| O11 | C10 | H101 | 109.8° | 109.5° |
| O11 | C10 | H102 | 109.7° | 109.5° |
| C10 | O11 | C12 | 110.0° | 106.8° |
| H101 | C10 | H102 | 109.1° | 109.5° |
| O11 | C12 | C13 | 110.8° | 109.5° |
| O11 | C12 | H121 | 109.5° | 109.4° |
| O11 | C12 | H122 | 110.1° | 109.5° |
| C19 | O20 | H20 | 110.2° | 106.9° |
| O20 | C19 | C18 | 110.2° | 109.5° |
| O20 | C19 | H191 | 110.7° | 109.4° |
| O20 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H191 | 109.4° | 109.4° |
| C18 | C19 | H192 | 109.0° | 109.6° |
| C19 | C18 | O17 | 112.5° | 109.5° |
| C19 | C18 | H181 | 107.8° | 109.4° |
| C19 | C18 | H182 | 109.8° | 109.4° |
| H191 | C19 | H192 | 107.9° | 109.5° |
| O17 | C18 | H181 | 108.2° | 109.5° |
| O17 | C18 | H182 | 110.0° | 109.5° |
| C18 | O17 | C16 | 112.9° | 106.8° |
| H181 | C18 | H182 | 108.3° | 109.5° |
| O17 | C16 | C15 | 108.5° | 109.5° |
| O17 | C16 | H161 | 110.5° | 109.5° |
| O17 | C16 | H162 | 110.5° | 109.5° |
| C15 | C16 | H161 | 109.7° | 109.4° |
| C15 | C16 | H162 | 107.7° | 109.5° |
| C16 | C15 | O14 | 110.0° | 109.5° |
| C16 | C15 | H151 | 108.0° | 109.5° |
| C16 | C15 | H152 | 109.7° | 109.5° |
| H161 | C16 | H162 | 109.9° | 109.5° |
| O14 | C15 | H151 | 109.6° | 109.5° |
| O14 | C15 | H152 | 110.1° | 109.4° |
| C15 | O14 | C13 | 110.5° | 106.8° |
| H151 | C15 | H152 | 109.3° | 109.5° |
| O14 | C13 | C12 | 110.3° | 109.5° |
| O14 | C13 | H131 | 109.5° | 109.6° |
| O14 | C13 | H132 | 110.2° | 109.5° |
| C12 | C13 | H131 | 107.6° | 109.4° |
| C12 | C13 | H132 | 109.8° | 109.5° |
| C13 | C12 | H121 | 108.0° | 109.5° |
| C13 | C12 | H122 | 109.2° | 109.5° |
| H131 | C13 | H132 | 109.3° | 109.4° |
| H121 | C12 | H122 | 109.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C4 | H31 | 121.3° | 120.1° |
| O2 | C3 | C4 | H32 | 120.2° | 120.0° |
| O2 | C3 | H31 | H32 | 120.5° | 120.0° |
| C3 | O2 | P1 | OP1 | 58.5° | 60.0° |
| C3 | O2 | P1 | OP2 | 170.7° | 180.0° |
| C3 | O2 | P1 | OP3 | 55.5° | 60.0° |
| O2 | C3 | C4 | O5 | 52.7° | 60.0° |
| O2 | C3 | C4 | H41 | 67.9° | 60.0° |
| O2 | C3 | C4 | H42 | 173.1° | 180.0° |
| C4 | C3 | H31 | H32 | 118.1° | 120.0° |
| C4 | C3 | O2 | P1 | 177.6° | 179.9° |
| C3 | C4 | O5 | H41 | 120.4° | 120.1° |
| C3 | C4 | O5 | H42 | 119.3° | 120.0° |
| C3 | C4 | H41 | H42 | 118.3° | 120.0° |
| C3 | C4 | O5 | C6 | 174.9° | 180.0° |
| H31 | C3 | O2 | P1 | 61.8° | 59.9° |
| H31 | C3 | C4 | O5 | 174.0° | 179.9° |
| H31 | C3 | C4 | H41 | 53.3° | 60.0° |
| H31 | C3 | C4 | H42 | 65.7° | 59.9° |
| H32 | C3 | O2 | P1 | 58.2° | 60.0° |
| H32 | C3 | C4 | O5 | 67.5° | 60.0° |
| H32 | C3 | C4 | H41 | 171.8° | 179.9° |
| H32 | C3 | C4 | H42 | 52.9° | 60.0° |
| O2 | P1 | OP1 | OP2 | 124.2° | 120.0° |
| O2 | P1 | OP1 | OP3 | 110.9° | 120.1° |
| O2 | P1 | OP2 | OP3 | 111.5° | 120.1° |
| O2 | P1 | OP2 | HOP2 | 179.9° | 180.0° |
| O2 | P1 | OP3 | HOP3 | 180.0° | 60.1° |
| OP1 | P1 | OP2 | OP3 | 124.5° | 119.9° |
| OP1 | P1 | OP2 | HOP2 | 56.0° | 60.0° |
| OP1 | P1 | OP3 | HOP3 | 66.0° | 179.9° |
| OP2 | P1 | OP3 | HOP3 | 65.2° | 60.0° |
| OP3 | P1 | OP2 | HOP2 | 68.4° | 59.9° |
| O5 | C4 | H41 | H42 | 120.7° | 120.0° |
| C4 | O5 | C6 | C7 | 175.6° | 180.0° |
| C4 | O5 | C6 | H61 | 55.8° | 60.0° |
| C4 | O5 | C6 | H62 | 64.2° | 60.0° |
| H41 | C4 | O5 | C6 | 64.7° | 60.0° |
| H42 | C4 | O5 | C6 | 55.6° | 60.0° |
| O5 | C6 | C7 | H61 | 120.7° | 120.0° |
| O5 | C6 | C7 | H62 | 120.5° | 120.0° |
| O5 | C6 | H61 | H62 | 120.1° | 120.0° |
| O5 | C6 | C7 | O8 | 169.6° | 60.0° |
| O5 | C6 | C7 | H71 | 49.8° | 60.0° |
| O5 | C6 | C7 | H72 | 70.4° | 179.9° |
| C7 | C6 | H61 | H62 | 118.7° | 120.0° |
| C6 | C7 | O8 | H71 | 119.8° | 119.9° |
| C6 | C7 | O8 | H72 | 119.2° | 120.1° |
| C6 | C7 | H71 | H72 | 120.0° | 120.0° |
| C6 | C7 | O8 | C9 | 176.1° | 179.9° |
| H61 | C6 | C7 | O8 | 69.7° | 180.0° |
| H61 | C6 | C7 | H71 | 170.5° | 60.0° |
| H61 | C6 | C7 | H72 | 50.3° | 60.0° |
| H62 | C6 | C7 | O8 | 49.1° | 60.0° |
| H62 | C6 | C7 | H71 | 70.6° | 180.0° |
| H62 | C6 | C7 | H72 | 169.1° | 60.0° |
| O8 | C7 | H71 | H72 | 121.4° | 120.1° |
| C7 | O8 | C9 | C10 | 176.1° | 180.0° |
| C7 | O8 | C9 | H91 | 56.5° | 60.0° |
| C7 | O8 | C9 | H92 | 64.4° | 60.0° |
| H71 | C7 | O8 | C9 | 64.1° | 60.0° |
| H72 | C7 | O8 | C9 | 56.8° | 60.0° |
| O8 | C9 | C10 | H91 | 120.3° | 120.1° |
| O8 | C9 | C10 | H92 | 119.6° | 119.9° |
| O8 | C9 | H91 | H92 | 121.3° | 120.0° |
| O8 | C9 | C10 | O11 | 179.7° | 60.0° |
| O8 | C9 | C10 | H101 | 59.7° | 60.0° |
| O8 | C9 | C10 | H102 | 58.8° | 180.0° |
| C10 | C9 | H91 | H92 | 120.4° | 120.0° |
| C9 | C10 | O11 | H101 | 119.7° | 120.0° |
| C9 | C10 | O11 | H102 | 120.5° | 120.0° |
| C9 | C10 | H101 | H102 | 118.5° | 120.0° |
| C9 | C10 | O11 | C12 | 178.2° | 180.0° |
| H91 | C9 | C10 | O11 | 59.4° | 180.0° |
| H91 | C9 | C10 | H101 | 180.0° | 60.1° |
| H91 | C9 | C10 | H102 | 61.5° | 60.0° |
| H92 | C9 | C10 | O11 | 60.7° | 60.0° |
| H92 | C9 | C10 | H101 | 59.9° | 179.9° |
| H92 | C9 | C10 | H102 | 178.4° | 60.0° |
| O11 | C10 | H101 | H102 | 120.3° | 120.0° |
| C10 | O11 | C12 | C13 | 178.2° | 180.0° |
| C10 | O11 | C12 | H121 | 59.1° | 60.0° |
| C10 | O11 | C12 | H122 | 60.9° | 60.0° |
| H101 | C10 | O11 | C12 | 58.6° | 60.0° |
| H102 | C10 | O11 | C12 | 61.3° | 60.0° |
| O11 | C12 | C13 | O14 | 70.5° | 60.0° |
| O11 | C12 | C13 | H121 | 120.0° | 120.0° |
| O11 | C12 | C13 | H122 | 121.5° | 120.0° |
| O11 | C12 | C13 | H131 | 170.1° | 60.0° |
| O11 | C12 | C13 | H132 | 51.2° | 180.0° |
| O11 | C12 | H121 | H122 | 120.6° | 120.0° |
| O20 | C19 | C18 | H191 | 122.0° | 119.9° |
| O20 | C19 | C18 | H192 | 120.2° | 120.1° |
| O20 | C19 | H191 | H192 | 119.8° | 120.0° |
| O20 | C19 | C18 | O17 | 48.0° | 60.0° |
| O20 | C19 | C18 | H181 | 71.3° | 180.0° |
| O20 | C19 | C18 | H182 | 170.9° | 60.1° |
| H20 | O20 | C19 | C18 | 180.0° | 179.9° |
| H20 | O20 | C19 | H191 | 58.7° | 60.0° |
| H20 | O20 | C19 | H192 | 60.2° | 60.0° |
| C18 | C19 | H191 | H192 | 118.5° | 120.1° |
| C19 | C18 | O17 | H181 | 119.0° | 120.0° |
| C19 | C18 | O17 | H182 | 122.8° | 120.0° |
| C19 | C18 | H181 | H182 | 118.8° | 119.9° |
| C19 | C18 | O17 | C16 | 63.9° | 180.0° |
| H191 | C19 | C18 | O17 | 74.0° | 60.0° |
| H191 | C19 | C18 | H181 | 166.7° | 60.1° |
| H191 | C19 | C18 | H182 | 48.9° | 180.0° |
| H192 | C19 | C18 | O17 | 168.1° | 179.9° |
| H192 | C19 | C18 | H181 | 48.9° | 59.9° |
| H192 | C19 | C18 | H182 | 68.9° | 60.0° |
| O17 | C18 | H181 | H182 | 119.3° | 120.0° |
| C18 | O17 | C16 | C15 | 179.3° | 180.0° |
| C18 | O17 | C16 | H161 | 59.1° | 60.1° |
| C18 | O17 | C16 | H162 | 62.8° | 60.0° |
| H181 | C18 | O17 | C16 | 177.1° | 60.1° |
| H182 | C18 | O17 | C16 | 58.9° | 60.0° |
| O17 | C16 | C15 | H161 | 120.7° | 120.0° |
| O17 | C16 | C15 | H162 | 119.6° | 120.0° |
| O17 | C16 | H161 | H162 | 122.2° | 120.1° |
| O17 | C16 | C15 | O14 | 173.7° | 59.9° |
| O17 | C16 | C15 | H151 | 54.1° | 180.0° |
| O17 | C16 | C15 | H152 | 65.0° | 60.0° |
| C15 | C16 | H161 | H162 | 118.3° | 119.9° |
| C16 | C15 | O14 | H151 | 118.6° | 120.0° |
| C16 | C15 | O14 | H152 | 121.1° | 120.0° |
| C16 | C15 | H151 | H152 | 119.3° | 120.0° |
| C16 | C15 | O14 | C13 | 175.6° | 180.0° |
| H161 | C16 | C15 | O14 | 65.6° | 60.1° |
| H161 | C16 | C15 | H151 | 174.8° | 60.0° |
| H161 | C16 | C15 | H152 | 55.7° | 180.0° |
| H162 | C16 | C15 | O14 | 54.0° | 180.0° |
| H162 | C16 | C15 | H151 | 65.6° | 60.0° |
| H162 | C16 | C15 | H152 | 175.3° | 60.0° |
| O14 | C15 | H151 | H152 | 120.8° | 120.0° |
| C15 | O14 | C13 | C12 | 175.6° | 180.0° |
| C15 | O14 | C13 | H131 | 57.3° | 60.0° |
| C15 | O14 | C13 | H132 | 63.0° | 60.0° |
| H151 | C15 | O14 | C13 | 57.0° | 60.0° |
| H152 | C15 | O14 | C13 | 63.3° | 60.1° |
| O14 | C13 | C12 | H131 | 119.4° | 120.1° |
| O14 | C13 | C12 | H132 | 121.7° | 120.0° |
| O14 | C13 | H131 | H132 | 120.9° | 120.0° |
| O14 | C13 | C12 | H121 | 169.5° | 180.0° |
| O14 | C13 | C12 | H122 | 51.0° | 59.9° |
| C12 | C13 | H131 | H132 | 119.2° | 120.0° |
| C13 | C12 | H121 | H122 | 118.6° | 120.0° |
| H131 | C13 | C12 | H121 | 50.1° | 60.0° |
| H131 | C13 | C12 | H122 | 68.4° | 180.0° |
| H132 | C13 | C12 | H121 | 68.8° | 60.0° |
| H132 | C13 | C12 | H122 | 172.6° | 60.0° |
