PH7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 0.00Å | 1.36Å | |
C1 | CB2 | sing | 0.00Å | 1.47Å | |
C1 | H1 | sing | 0.00Å | 1.10Å | |
C2 | N | sing | 0.00Å | 1.47Å | |
C2 | CD2 | sing | 0.00Å | 1.49Å | |
N | C | sing | 0.00Å | 1.36Å | |
N | HN | sing | 0.00Å | 1.02Å | |
C | O | doub | 0.00Å | 1.23Å | |
C | CC1 | sing | 0.00Å | 1.46Å | |
CB2 | CB3 | doub | 0.00Å | 1.41Å | Aromatic |
CB2 | CB1 | sing | 0.00Å | 1.38Å | Aromatic |
CB3 | CB4 | sing | 0.00Å | 1.42Å | Aromatic |
CB3 | HB3 | sing | 0.00Å | 1.10Å | |
CB6 | CB5 | sing | 0.00Å | 1.40Å | Aromatic |
CB6 | CB4 | doub | 0.00Å | 1.40Å | Aromatic |
CB6 | OAB | sing | 0.00Å | 1.38Å | |
CB1 | CB5 | doub | 0.00Å | 1.38Å | Aromatic |
CB1 | HB1 | sing | 0.00Å | 1.10Å | |
CB5 | HB5 | sing | 0.00Å | 1.10Å | |
CA1 | CA2 | doub | 0.00Å | 1.41Å | Aromatic |
CA1 | CA6 | sing | 0.00Å | 1.42Å | Aromatic |
CA1 | OAB | sing | 0.00Å | 1.41Å | |
CA2 | CA3 | sing | 0.00Å | 1.42Å | Aromatic |
CA2 | BRA2 | sing | 0.00Å | 1.87Å | |
CA3 | CA4 | doub | 0.00Å | 1.41Å | Aromatic |
CA3 | HA3 | sing | 0.00Å | 1.10Å | |
CA4 | CA5 | sing | 0.00Å | 1.41Å | Aromatic |
CA4 | HA4 | sing | 0.00Å | 1.10Å | |
CA5 | CA6 | doub | 0.00Å | 1.41Å | Aromatic |
CA5 | HA5 | sing | 0.00Å | 1.10Å | |
CA6 | HA6 | sing | 0.00Å | 1.10Å | |
CD2 | OC1 | sing | 0.00Å | 1.25Å | |
CD2 | OC2 | doub | 0.00Å | 1.25Å | |
OC1 | HC1 | sing | 0.00Å | 0.95Å | |
CC1 | CC2 | doub | 0.00Å | 1.41Å | Aromatic |
CC1 | CC6 | sing | 0.00Å | 1.42Å | Aromatic |
CC2 | CC3 | sing | 0.00Å | 1.41Å | Aromatic |
CC2 | HC2 | sing | 0.00Å | 1.10Å | |
CC3 | CC4 | doub | 0.00Å | 1.42Å | Aromatic |
CC3 | HC3 | sing | 0.00Å | 1.10Å | |
CC4 | CC5 | sing | 0.00Å | 1.41Å | Aromatic |
CC4 | HC4 | sing | 0.00Å | 1.10Å | |
CC5 | CC6 | doub | 0.00Å | 1.41Å | Aromatic |
CC5 | HC5 | sing | 0.00Å | 1.10Å | |
CC6 | HC6 | sing | 0.00Å | 1.10Å | |
CB4 | HB4 | sing | 0.00Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | CB2 | 130.1° | 90.0° |
C2 | C1 | H1 | 109.9° | 90.0° |
C1 | C2 | N | 126.7° | 90.0° |
C1 | C2 | CD2 | 117.7° | 90.0° |
CB2 | C1 | H1 | 120.0° | 90.0° |
C1 | CB2 | CB3 | 122.6° | 90.0° |
C1 | CB2 | CB1 | 119.2° | 90.0° |
N | C2 | CD2 | 115.5° | 90.0° |
C2 | N | C | 123.9° | 90.0° |
C2 | N | HN | 122.0° | 90.0° |
C2 | CD2 | OC1 | 117.8° | 90.0° |
C2 | CD2 | OC2 | 120.1° | 90.0° |
C | N | HN | 114.0° | 90.0° |
N | C | O | 123.5° | 90.0° |
N | C | CC1 | 114.0° | 90.0° |
O | C | CC1 | 122.5° | 90.0° |
C | CC1 | CC2 | 119.6° | 90.0° |
C | CC1 | CC6 | 119.8° | 90.0° |
CB3 | CB2 | CB1 | 118.0° | 90.0° |
CB2 | CB3 | CB4 | 119.8° | 90.0° |
CB2 | CB3 | HB3 | 119.8° | 90.0° |
CB2 | CB1 | CB5 | 122.3° | 90.0° |
CB2 | CB1 | HB1 | 118.9° | 90.0° |
CB4 | CB3 | HB3 | 120.4° | 90.0° |
CB3 | CB4 | CB6 | 120.7° | 90.0° |
CB3 | CB4 | HB4 | 120.3° | 90.0° |
CB5 | CB6 | CB4 | 118.2° | 90.0° |
CB5 | CB6 | OAB | 121.5° | 90.0° |
CB6 | CB5 | CB1 | 120.9° | 90.0° |
CB6 | CB5 | HB5 | 120.1° | 90.0° |
CB4 | CB6 | OAB | 120.3° | 90.0° |
CB6 | CB4 | HB4 | 119.0° | 90.0° |
CB6 | OAB | CA1 | 123.0° | 90.0° |
CB5 | CB1 | HB1 | 118.9° | 90.0° |
CB1 | CB5 | HB5 | 119.1° | 90.0° |
CA2 | CA1 | CA6 | 118.4° | 90.0° |
CA2 | CA1 | OAB | 119.9° | 90.0° |
CA1 | CA2 | CA3 | 120.4° | 90.0° |
CA1 | CA2 | BRA2 | 118.7° | 90.0° |
CA6 | CA1 | OAB | 121.5° | 90.0° |
CA1 | CA6 | CA5 | 121.6° | 90.0° |
CA1 | CA6 | HA6 | 119.8° | 90.0° |
CA3 | CA2 | BRA2 | 120.6° | 90.0° |
CA2 | CA3 | CA4 | 119.9° | 90.0° |
CA2 | CA3 | HA3 | 120.5° | 90.0° |
CA4 | CA3 | HA3 | 119.6° | 90.0° |
CA3 | CA4 | CA5 | 120.3° | 90.0° |
CA3 | CA4 | HA4 | 119.8° | 90.0° |
CA5 | CA4 | HA4 | 119.8° | 90.0° |
CA4 | CA5 | CA6 | 119.2° | 90.0° |
CA4 | CA5 | HA5 | 120.5° | 90.0° |
CA6 | CA5 | HA5 | 120.3° | 90.0° |
CA5 | CA6 | HA6 | 118.6° | 90.0° |
OC1 | CD2 | OC2 | 122.0° | 90.0° |
CD2 | OC1 | HC1 | 117.8° | 90.0° |
CC2 | CC1 | CC6 | 120.4° | 90.0° |
CC1 | CC2 | CC3 | 119.6° | 90.0° |
CC1 | CC2 | HC2 | 120.3° | 90.0° |
CC1 | CC6 | CC5 | 120.0° | 90.0° |
CC1 | CC6 | HC6 | 120.6° | 90.0° |
CC3 | CC2 | HC2 | 120.1° | 90.0° |
CC2 | CC3 | CC4 | 119.9° | 90.0° |
CC2 | CC3 | HC3 | 119.6° | 90.0° |
CC4 | CC3 | HC3 | 120.5° | 90.0° |
CC3 | CC4 | CC5 | 120.6° | 90.0° |
CC3 | CC4 | HC4 | 119.9° | 90.0° |
CC5 | CC4 | HC4 | 119.5° | 90.0° |
CC4 | CC5 | CC6 | 119.3° | 90.0° |
CC4 | CC5 | HC5 | 120.7° | 90.0° |
CC6 | CC5 | HC5 | 120.0° | 90.0° |
CC5 | CC6 | HC6 | 119.4° | 90.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | CB2 | H1 | 180.0° | 90.0° |
C1 | C2 | N | CD2 | 176.1° | 90.0° |
C1 | C2 | N | C | 82.6° | 90.0° |
C1 | C2 | N | HN | 97.5° | 90.0° |
C2 | C1 | CB2 | CB3 | 170.2° | 90.0° |
C2 | C1 | CB2 | CB1 | 14.2° | 90.0° |
C1 | C2 | CD2 | OC1 | 8.9° | 90.0° |
C1 | C2 | CD2 | OC2 | 167.5° | 90.0° |
CB2 | C1 | C2 | N | 3.4° | 90.0° |
CB2 | C1 | C2 | CD2 | 179.4° | 90.0° |
C1 | CB2 | CB3 | CB1 | 175.7° | 90.0° |
C1 | CB2 | CB3 | CB4 | 173.2° | 90.0° |
C1 | CB2 | CB3 | HB3 | 6.8° | 90.0° |
C1 | CB2 | CB1 | CB5 | 175.3° | 90.0° |
C1 | CB2 | CB1 | HB1 | 4.7° | 90.0° |
H1 | C1 | C2 | N | 176.6° | 90.0° |
H1 | C1 | C2 | CD2 | 0.6° | 90.0° |
H1 | C1 | CB2 | CB3 | 9.8° | 90.0° |
H1 | C1 | CB2 | CB1 | 165.8° | 90.0° |
C2 | N | C | HN | 180.0° | 90.0° |
C2 | N | C | O | 2.0° | 90.0° |
C2 | N | C | CC1 | 178.9° | 90.0° |
N | C2 | CD2 | OC1 | 174.7° | 90.0° |
N | C2 | CD2 | OC2 | 8.9° | 90.0° |
CD2 | C2 | N | C | 101.3° | 90.0° |
CD2 | C2 | N | HN | 78.6° | 90.0° |
C2 | CD2 | OC1 | OC2 | 176.3° | 90.0° |
C2 | CD2 | OC1 | HC1 | 180.0° | 90.0° |
N | C | O | CC1 | 179.0° | 90.0° |
N | C | CC1 | CC2 | 155.4° | 90.0° |
N | C | CC1 | CC6 | 30.7° | 90.0° |
HN | N | C | O | 178.0° | 90.0° |
HN | N | C | CC1 | 1.0° | 90.0° |
O | C | CC1 | CC2 | 25.5° | 90.0° |
O | C | CC1 | CC6 | 148.4° | 90.0° |
C | CC1 | CC2 | CC6 | 173.9° | 90.0° |
C | CC1 | CC2 | CC3 | 170.0° | 90.0° |
C | CC1 | CC2 | HC2 | 10.0° | 90.0° |
C | CC1 | CC6 | CC5 | 168.9° | 90.0° |
C | CC1 | CC6 | HC6 | 11.1° | 90.0° |
CB2 | CB3 | CB4 | HB3 | 180.0° | 90.0° |
CB2 | CB3 | CB4 | CB6 | 3.9° | 90.0° |
CB3 | CB2 | CB1 | CB5 | 0.5° | 90.0° |
CB3 | CB2 | CB1 | HB1 | 179.5° | 90.0° |
CB2 | CB3 | CB4 | HB4 | 176.1° | 90.0° |
CB1 | CB2 | CB3 | CB4 | 2.5° | 90.0° |
CB1 | CB2 | CB3 | HB3 | 177.5° | 90.0° |
CB2 | CB1 | CB5 | CB6 | 0.1° | 90.0° |
CB2 | CB1 | CB5 | HB1 | 180.0° | 90.0° |
CB2 | CB1 | CB5 | HB5 | 179.8° | 90.0° |
CB3 | CB4 | CB6 | CB5 | 3.2° | 90.0° |
CB3 | CB4 | CB6 | HB4 | 180.0° | 90.0° |
CB3 | CB4 | CB6 | OAB | 175.7° | 90.0° |
HB3 | CB3 | CB4 | CB6 | 176.1° | 90.0° |
HB3 | CB3 | CB4 | HB4 | 3.9° | 90.0° |
CB5 | CB6 | CB4 | OAB | 178.9° | 90.0° |
CB6 | CB5 | CB1 | HB5 | 180.0° | 90.0° |
CB6 | CB5 | CB1 | HB1 | 179.8° | 90.0° |
CB5 | CB6 | OAB | CA1 | 6.4° | 90.0° |
CB5 | CB6 | CB4 | HB4 | 176.8° | 90.0° |
CB4 | CB6 | CB5 | CB1 | 1.2° | 90.0° |
CB4 | CB6 | CB5 | HB5 | 178.9° | 90.0° |
CB4 | CB6 | OAB | CA1 | 172.5° | 90.0° |
OAB | CB6 | CB5 | CB1 | 177.7° | 90.0° |
OAB | CB6 | CB5 | HB5 | 2.3° | 90.0° |
CB6 | OAB | CA1 | CA2 | 94.2° | 90.0° |
CB6 | OAB | CA1 | CA6 | 90.4° | 90.0° |
OAB | CB6 | CB4 | HB4 | 4.3° | 90.0° |
HB1 | CB1 | CB5 | HB5 | 0.2° | 90.0° |
CA2 | CA1 | CA6 | OAB | 175.5° | 90.0° |
CA1 | CA2 | CA3 | BRA2 | 174.0° | 90.0° |
CA1 | CA2 | CA3 | CA4 | 2.2° | 90.0° |
CA1 | CA2 | CA3 | HA3 | 177.8° | 90.0° |
CA2 | CA1 | CA6 | CA5 | 0.9° | 90.0° |
CA2 | CA1 | CA6 | HA6 | 179.2° | 90.0° |
CA6 | CA1 | CA2 | CA3 | 2.5° | 90.0° |
CA6 | CA1 | CA2 | BRA2 | 171.6° | 90.0° |
CA1 | CA6 | CA5 | CA4 | 1.1° | 90.0° |
CA1 | CA6 | CA5 | HA6 | 180.0° | 90.0° |
CA1 | CA6 | CA5 | HA5 | 178.9° | 90.0° |
OAB | CA1 | CA2 | CA3 | 178.1° | 90.0° |
OAB | CA1 | CA2 | BRA2 | 3.9° | 90.0° |
OAB | CA1 | CA6 | CA5 | 176.3° | 90.0° |
OAB | CA1 | CA6 | HA6 | 3.7° | 90.0° |
CA2 | CA3 | CA4 | HA3 | 180.0° | 90.0° |
CA2 | CA3 | CA4 | CA5 | 0.2° | 90.0° |
CA2 | CA3 | CA4 | HA4 | 179.8° | 90.0° |
BRA2 | CA2 | CA3 | CA4 | 171.8° | 90.0° |
BRA2 | CA2 | CA3 | HA3 | 8.2° | 90.0° |
CA3 | CA4 | CA5 | HA4 | 180.0° | 90.0° |
CA3 | CA4 | CA5 | CA6 | 1.5° | 90.0° |
CA3 | CA4 | CA5 | HA5 | 178.6° | 90.0° |
HA3 | CA3 | CA4 | CA5 | 179.8° | 90.0° |
HA3 | CA3 | CA4 | HA4 | 0.2° | 90.0° |
CA4 | CA5 | CA6 | HA5 | 180.0° | 90.0° |
CA4 | CA5 | CA6 | HA6 | 178.8° | 90.0° |
HA4 | CA4 | CA5 | CA6 | 178.5° | 90.0° |
HA4 | CA4 | CA5 | HA5 | 1.5° | 90.0° |
HA5 | CA5 | CA6 | HA6 | 1.1° | 90.0° |
OC2 | CD2 | OC1 | HC1 | 3.7° | 90.0° |
CC1 | CC2 | CC3 | HC2 | 180.0° | 90.0° |
CC1 | CC2 | CC3 | CC4 | 0.0° | 90.0° |
CC1 | CC2 | CC3 | HC3 | 179.9° | 90.0° |
CC2 | CC1 | CC6 | CC5 | 4.9° | 90.0° |
CC2 | CC1 | CC6 | HC6 | 175.1° | 90.0° |
CC6 | CC1 | CC2 | CC3 | 3.8° | 90.0° |
CC6 | CC1 | CC2 | HC2 | 176.1° | 90.0° |
CC1 | CC6 | CC5 | CC4 | 2.1° | 90.0° |
CC1 | CC6 | CC5 | HC6 | 180.0° | 90.0° |
CC1 | CC6 | CC5 | HC5 | 177.9° | 90.0° |
CC2 | CC3 | CC4 | HC3 | 180.0° | 90.0° |
CC2 | CC3 | CC4 | CC5 | 2.9° | 90.0° |
CC2 | CC3 | CC4 | HC4 | 177.2° | 90.0° |
HC2 | CC2 | CC3 | CC4 | 180.0° | 90.0° |
HC2 | CC2 | CC3 | HC3 | 0.0° | 90.0° |
CC3 | CC4 | CC5 | HC4 | 179.9° | 90.0° |
CC3 | CC4 | CC5 | CC6 | 1.8° | 90.0° |
CC3 | CC4 | CC5 | HC5 | 178.2° | 90.0° |
HC3 | CC3 | CC4 | CC5 | 177.1° | 90.0° |
HC3 | CC3 | CC4 | HC4 | 2.8° | 90.0° |
CC4 | CC5 | CC6 | HC5 | 180.0° | 90.0° |
CC4 | CC5 | CC6 | HC6 | 177.9° | 90.0° |
HC4 | CC4 | CC5 | CC6 | 178.3° | 90.0° |
HC4 | CC4 | CC5 | HC5 | 1.7° | 90.0° |
HC5 | CC5 | CC6 | HC6 | 2.1° | 90.0° |