GAZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O32 | C3 | doub | 1.21Å | 1.27Å | |
CA3 | C3 | sing | 1.51Å | 1.56Å | |
CA3 | N3 | sing | 1.47Å | 1.44Å | |
C3 | O31 | sing | 1.34Å | 1.26Å | |
O2 | C2 | doub | 1.21Å | 1.21Å | |
N3 | C2 | sing | 1.35Å | 1.41Å | |
C2 | CA2 | sing | 1.51Å | 1.51Å | |
CB2 | CA2 | sing | 1.53Å | 1.47Å | |
CB2 | SG2 | sing | 1.81Å | 1.72Å | |
CA2 | N2 | sing | 1.47Å | 1.46Å | |
SG2 | C12 | doub | 1.55Å | 1.70Å | |
N2 | CD1 | sing | 1.35Å | 1.47Å | |
C12 | C07 | sing | 1.40Å | 1.54Å | |
C07 | O09 | doub | 1.22Å | 1.18Å | |
C07 | C06 | sing | 1.48Å | 1.55Å | |
CD1 | CG1 | sing | 1.51Å | 1.58Å | |
CD1 | OE1 | doub | 1.21Å | 1.25Å | |
CG1 | CB1 | sing | 1.53Å | 1.50Å | |
C05 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
O12 | C1 | doub | 1.21Å | 1.26Å | |
C04 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
CB1 | CA1 | sing | 1.53Å | 1.56Å | |
C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | CA1 | sing | 1.51Å | 1.46Å | |
C1 | O11 | sing | 1.34Å | 1.26Å | |
CA1 | N1 | sing | 1.47Å | 1.42Å | |
C03 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
C03 | O08 | sing | 1.36Å | 1.43Å | |
C02 | O10 | sing | 1.36Å | 1.47Å | |
C14 | O08 | sing | 1.43Å | 1.44Å | |
O10 | C11 | sing | 1.43Å | 1.46Å | |
CA1 | HA11 | sing | 1.09Å | 1.10Å | |
O11 | H2 | sing | 0.97Å | 0.95Å | |
CB1 | HB12 | sing | 1.09Å | 1.10Å | |
CB1 | HB11 | sing | 1.09Å | 1.10Å | |
CG1 | HG13 | sing | 1.09Å | 1.10Å | |
CG1 | HG12 | sing | 1.09Å | 1.10Å | |
N2 | H21 | sing | 0.97Å | 1.00Å | |
CA2 | HA21 | sing | 1.09Å | 1.10Å | |
CB2 | HB21 | sing | 1.09Å | 1.10Å | |
CB2 | HB22 | sing | 1.09Å | 1.10Å | |
N3 | H31 | sing | 0.97Å | 1.00Å | |
CA3 | HA32 | sing | 1.09Å | 1.10Å | |
CA3 | HA31 | sing | 1.09Å | 1.10Å | |
O31 | H3 | sing | 0.97Å | 0.95Å | |
C01 | H011 | sing | 1.08Å | 1.08Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H113 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C14 | H143 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
SG2 | H1 | sing | 1.34Å | 1.30Å | |
N1 | H4 | sing | 1.01Å | 1.00Å | |
N1 | H5 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O32 | C3 | CA3 | 119.5° | 120.0° |
O32 | C3 | O31 | 120.2° | 120.0° |
C3 | CA3 | N3 | 114.2° | 109.5° |
CA3 | C3 | O31 | 120.3° | 120.0° |
C3 | CA3 | HA32 | 108.3° | 109.5° |
C3 | CA3 | HA31 | 108.3° | 109.5° |
CA3 | N3 | C2 | 120.2° | 120.0° |
CA3 | N3 | H31 | 119.9° | 120.0° |
N3 | CA3 | HA32 | 108.3° | 109.4° |
N3 | CA3 | HA31 | 108.3° | 109.5° |
C3 | O31 | H3 | 109.5° | 117.0° |
O2 | C2 | N3 | 120.1° | 120.0° |
O2 | C2 | CA2 | 117.9° | 120.0° |
N3 | C2 | CA2 | 122.0° | 120.0° |
C2 | N3 | H31 | 119.9° | 120.0° |
C2 | CA2 | CB2 | 100.7° | 109.5° |
C2 | CA2 | N2 | 108.5° | 109.5° |
C2 | CA2 | HA21 | 111.4° | 109.5° |
CA2 | CB2 | SG2 | 110.1° | 109.5° |
CB2 | CA2 | N2 | 111.6° | 109.5° |
CB2 | CA2 | HA21 | 111.9° | 109.5° |
CA2 | CB2 | HB21 | 109.3° | 109.5° |
CA2 | CB2 | HB22 | 109.3° | 109.4° |
CB2 | SG2 | C12 | 122.8° | 103.0° |
SG2 | CB2 | HB21 | 109.3° | 109.5° |
SG2 | CB2 | HB22 | 109.3° | 109.4° |
CB2 | SG2 | H1 | 106.1° | 103.0° |
CA2 | N2 | CD1 | 125.5° | 120.1° |
CA2 | N2 | H21 | 117.2° | 120.0° |
N2 | CA2 | HA21 | 112.1° | 109.4° |
SG2 | C12 | C07 | 116.6° | 120.0° |
SG2 | C12 | H121 | 121.7° | 120.0° |
C12 | SG2 | H1 | 106.1° | 103.0° |
N2 | CD1 | CG1 | 116.9° | 120.0° |
N2 | CD1 | OE1 | 123.0° | 120.0° |
CD1 | N2 | H21 | 117.2° | 120.0° |
C12 | C07 | O09 | 116.1° | 119.9° |
C12 | C07 | C06 | 125.0° | 120.0° |
C07 | C12 | H121 | 121.7° | 120.0° |
O09 | C07 | C06 | 118.8° | 120.1° |
C07 | C06 | C05 | 123.7° | 120.1° |
C07 | C06 | C01 | 115.9° | 120.0° |
CG1 | CD1 | OE1 | 120.1° | 120.0° |
CD1 | CG1 | CB1 | 114.3° | 109.5° |
CD1 | CG1 | HG13 | 108.2° | 109.4° |
CD1 | CG1 | HG12 | 108.3° | 109.4° |
CG1 | CB1 | CA1 | 114.2° | 109.5° |
CG1 | CB1 | HB12 | 108.3° | 109.5° |
CG1 | CB1 | HB11 | 108.3° | 109.5° |
CB1 | CG1 | HG13 | 108.3° | 109.5° |
CB1 | CG1 | HG12 | 108.2° | 109.5° |
C06 | C05 | C04 | 119.4° | 120.0° |
C05 | C06 | C01 | 120.3° | 119.9° |
C06 | C05 | H051 | 120.3° | 120.0° |
C05 | C04 | C03 | 120.8° | 120.2° |
C05 | C04 | H041 | 119.6° | 119.9° |
C04 | C05 | H051 | 120.3° | 120.0° |
C06 | C01 | C02 | 121.0° | 119.9° |
C06 | C01 | H011 | 119.5° | 120.1° |
O12 | C1 | CA1 | 120.8° | 119.9° |
O12 | C1 | O11 | 122.3° | 120.1° |
C04 | C03 | C02 | 119.1° | 120.2° |
C04 | C03 | O08 | 121.6° | 119.9° |
C03 | C04 | H041 | 119.7° | 119.9° |
CB1 | CA1 | C1 | 111.6° | 109.5° |
CB1 | CA1 | N1 | 106.3° | 109.5° |
CB1 | CA1 | HA11 | 108.9° | 109.4° |
CA1 | CB1 | HB12 | 108.3° | 109.4° |
CA1 | CB1 | HB11 | 108.3° | 109.5° |
C01 | C02 | C03 | 119.4° | 120.0° |
C01 | C02 | O10 | 120.1° | 120.0° |
C02 | C01 | H011 | 119.4° | 120.0° |
CA1 | C1 | O11 | 117.0° | 120.0° |
C1 | CA1 | N1 | 108.9° | 109.5° |
C1 | CA1 | HA11 | 110.2° | 109.5° |
C1 | O11 | H2 | 109.5° | 116.9° |
N1 | CA1 | HA11 | 110.9° | 109.5° |
CA1 | N1 | H4 | 109.5° | 111.0° |
CA1 | N1 | H5 | 109.5° | 111.0° |
C02 | C03 | O08 | 119.3° | 119.9° |
C03 | C02 | O10 | 120.6° | 120.0° |
C03 | O08 | C14 | 118.0° | 117.0° |
C02 | O10 | C11 | 118.0° | 117.0° |
O08 | C14 | H143 | 109.5° | 109.5° |
O08 | C14 | H141 | 109.5° | 109.5° |
O08 | C14 | H142 | 109.5° | 109.4° |
O10 | C11 | H112 | 109.5° | 109.5° |
O10 | C11 | H111 | 109.5° | 109.4° |
O10 | C11 | H113 | 109.5° | 109.5° |
HB12 | CB1 | HB11 | 109.5° | 109.5° |
HG13 | CG1 | HG12 | 109.5° | 109.5° |
HB21 | CB2 | HB22 | 109.5° | 109.5° |
HA32 | CA3 | HA31 | 109.5° | 109.5° |
H112 | C11 | H111 | 109.4° | 109.4° |
H112 | C11 | H113 | 109.5° | 109.5° |
H111 | C11 | H113 | 109.5° | 109.5° |
H143 | C14 | H141 | 109.5° | 109.5° |
H143 | C14 | H142 | 109.5° | 109.5° |
H141 | C14 | H142 | 109.5° | 109.4° |
H4 | N1 | H5 | 109.5° | 111.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O32 | C3 | CA3 | O31 | 180.0° | 179.9° |
O32 | C3 | CA3 | N3 | 170.5° | 0.0° |
O32 | C3 | CA3 | HA32 | 68.8° | 120.0° |
O32 | C3 | CA3 | HA31 | 49.8° | 120.0° |
O32 | C3 | O31 | H3 | 0.0° | 0.1° |
C3 | CA3 | N3 | HA32 | 120.7° | 120.0° |
C3 | CA3 | N3 | HA31 | 120.7° | 120.0° |
C3 | CA3 | N3 | C2 | 61.6° | 180.0° |
C3 | CA3 | N3 | H31 | 118.4° | 0.1° |
C3 | CA3 | HA32 | HA31 | 117.8° | 120.0° |
CA3 | C3 | O31 | H3 | 180.0° | 180.0° |
N3 | CA3 | C3 | O31 | 9.5° | 180.0° |
CA3 | N3 | C2 | O2 | 0.4° | 0.1° |
CA3 | N3 | C2 | H31 | 180.0° | 179.9° |
CA3 | N3 | C2 | CA2 | 178.6° | 180.0° |
N3 | CA3 | HA32 | HA31 | 117.9° | 120.0° |
O31 | C3 | CA3 | HA32 | 111.2° | 60.0° |
O31 | C3 | CA3 | HA31 | 130.2° | 60.0° |
O2 | C2 | N3 | CA2 | 178.2° | 179.9° |
O2 | C2 | CA2 | CB2 | 89.7° | 120.0° |
O2 | C2 | CA2 | N2 | 27.6° | 0.1° |
O2 | C2 | CA2 | HA21 | 151.5° | 120.0° |
O2 | C2 | N3 | H31 | 179.6° | 180.0° |
N3 | C2 | CA2 | CB2 | 88.6° | 60.0° |
N3 | C2 | CA2 | N2 | 154.1° | 180.0° |
N3 | C2 | CA2 | HA21 | 30.2° | 60.1° |
C2 | N3 | CA3 | HA32 | 59.1° | 60.0° |
C2 | N3 | CA3 | HA31 | 177.7° | 59.9° |
C2 | CA2 | CB2 | N2 | 115.0° | 120.0° |
C2 | CA2 | CB2 | HA21 | 118.4° | 120.1° |
C2 | CA2 | CB2 | SG2 | 164.4° | 180.0° |
C2 | CA2 | N2 | HA21 | 123.5° | 120.0° |
C2 | CA2 | N2 | CD1 | 136.5° | 85.0° |
C2 | CA2 | N2 | H21 | 43.5° | 95.0° |
C2 | CA2 | CB2 | HB21 | 75.5° | 59.9° |
C2 | CA2 | CB2 | HB22 | 44.4° | 60.0° |
CA2 | C2 | N3 | H31 | 1.4° | 0.1° |
CA2 | CB2 | SG2 | HB21 | 120.1° | 120.1° |
CA2 | CB2 | SG2 | HB22 | 120.1° | 119.9° |
CB2 | CA2 | N2 | HA21 | 126.4° | 120.0° |
CA2 | CB2 | SG2 | C12 | 70.1° | 180.0° |
CB2 | CA2 | N2 | CD1 | 113.4° | 155.0° |
CB2 | CA2 | N2 | H21 | 66.6° | 25.0° |
CA2 | CB2 | HB21 | HB22 | 119.7° | 119.9° |
CA2 | CB2 | SG2 | H1 | 51.8° | 73.1° |
SG2 | CB2 | CA2 | N2 | 80.6° | 60.0° |
CB2 | SG2 | C12 | H1 | 121.9° | 106.9° |
CB2 | SG2 | C12 | C07 | 161.5° | 180.0° |
SG2 | CB2 | CA2 | HA21 | 46.0° | 59.9° |
SG2 | CB2 | HB21 | HB22 | 119.7° | 120.0° |
CB2 | SG2 | C12 | H121 | 18.5° | 0.0° |
CA2 | N2 | CD1 | H21 | 180.0° | 180.0° |
CA2 | N2 | CD1 | CG1 | 179.5° | 180.0° |
CA2 | N2 | CD1 | OE1 | 0.6° | 0.0° |
N2 | CA2 | CB2 | HB21 | 39.5° | 60.1° |
N2 | CA2 | CB2 | HB22 | 159.4° | 180.0° |
SG2 | C12 | C07 | H121 | 180.0° | 180.0° |
SG2 | C12 | C07 | O09 | 13.9° | 0.0° |
SG2 | C12 | C07 | C06 | 166.8° | 180.0° |
C12 | SG2 | CB2 | HB21 | 169.8° | 60.0° |
C12 | SG2 | CB2 | HB22 | 50.0° | 60.0° |
N2 | CD1 | CG1 | OE1 | 179.8° | 180.0° |
N2 | CD1 | CG1 | CB1 | 173.9° | 180.0° |
N2 | CD1 | CG1 | HG13 | 65.3° | 60.0° |
N2 | CD1 | CG1 | HG12 | 53.2° | 60.0° |
CD1 | N2 | CA2 | HA21 | 13.0° | 35.0° |
C12 | C07 | O09 | C06 | 179.3° | 179.9° |
C12 | C07 | C06 | C05 | 28.8° | 0.1° |
C12 | C07 | C06 | C01 | 153.2° | 179.4° |
C07 | C12 | SG2 | H1 | 39.7° | 73.1° |
O09 | C07 | C06 | C05 | 150.4° | 180.0° |
O09 | C07 | C06 | C01 | 27.5° | 0.5° |
O09 | C07 | C12 | H121 | 166.1° | 180.0° |
C07 | C06 | C05 | C01 | 177.8° | 179.5° |
C07 | C06 | C05 | C04 | 178.7° | 180.0° |
C07 | C06 | C01 | C02 | 178.4° | 180.0° |
C07 | C06 | C01 | H011 | 1.6° | 0.3° |
C07 | C06 | C05 | H051 | 1.3° | 0.5° |
C06 | C07 | C12 | H121 | 13.2° | 0.1° |
CD1 | CG1 | CB1 | HG13 | 120.7° | 120.0° |
CD1 | CG1 | CB1 | HG12 | 120.7° | 120.0° |
CD1 | CG1 | CB1 | CA1 | 154.4° | 180.0° |
CD1 | CG1 | CB1 | HB12 | 84.9° | 60.0° |
CD1 | CG1 | CB1 | HB11 | 33.7° | 60.0° |
CD1 | CG1 | HG13 | HG12 | 117.8° | 119.9° |
CG1 | CD1 | N2 | H21 | 0.5° | 0.0° |
OE1 | CD1 | CG1 | CB1 | 5.9° | 0.0° |
OE1 | CD1 | CG1 | HG13 | 114.8° | 120.0° |
OE1 | CD1 | CG1 | HG12 | 126.6° | 120.0° |
OE1 | CD1 | N2 | H21 | 179.4° | 180.0° |
CG1 | CB1 | CA1 | HB12 | 120.7° | 120.0° |
CG1 | CB1 | CA1 | HB11 | 120.7° | 120.0° |
CG1 | CB1 | CA1 | C1 | 80.5° | 175.0° |
CG1 | CB1 | CA1 | N1 | 160.9° | 65.0° |
CG1 | CB1 | CA1 | HA11 | 41.4° | 55.0° |
CG1 | CB1 | HB12 | HB11 | 117.9° | 120.0° |
CB1 | CG1 | HG13 | HG12 | 117.8° | 120.1° |
C06 | C05 | C04 | H051 | 180.0° | 179.5° |
C06 | C05 | C04 | C03 | 0.8° | 0.2° |
C05 | C06 | C01 | C02 | 0.4° | 0.6° |
C05 | C06 | C01 | H011 | 179.6° | 179.8° |
C06 | C05 | C04 | H041 | 179.1° | 179.7° |
C04 | C05 | C06 | C01 | 0.9° | 0.5° |
C05 | C04 | C03 | H041 | 180.0° | 179.9° |
C05 | C04 | C03 | C02 | 0.4° | 0.1° |
C05 | C04 | C03 | O08 | 179.6° | 180.0° |
C06 | C01 | C02 | H011 | 180.0° | 179.7° |
C06 | C01 | C02 | C03 | 0.0° | 0.3° |
C06 | C01 | C02 | O10 | 179.7° | 179.8° |
C01 | C06 | C05 | H051 | 179.1° | 180.0° |
O12 | C1 | CA1 | CB1 | 86.9° | 100.0° |
O12 | C1 | CA1 | O11 | 178.9° | 179.9° |
O12 | C1 | CA1 | N1 | 156.0° | 20.0° |
O12 | C1 | CA1 | HA11 | 34.2° | 140.0° |
O12 | C1 | O11 | H2 | 0.0° | 0.1° |
C04 | C03 | C02 | C01 | 0.1° | 0.0° |
C04 | C03 | C02 | O08 | 179.2° | 179.9° |
C04 | C03 | C02 | O10 | 179.8° | 179.9° |
C04 | C03 | O08 | C14 | 17.5° | 0.1° |
C03 | C04 | C05 | H051 | 179.1° | 179.7° |
CB1 | CA1 | C1 | N1 | 117.0° | 120.0° |
CB1 | CA1 | C1 | HA11 | 121.1° | 120.0° |
CB1 | CA1 | C1 | O11 | 94.2° | 80.0° |
CB1 | CA1 | N1 | HA11 | 118.2° | 120.0° |
CA1 | CB1 | HB12 | HB11 | 117.9° | 120.0° |
CA1 | CB1 | CG1 | HG13 | 33.7° | 60.0° |
CA1 | CB1 | CG1 | HG12 | 84.8° | 60.0° |
CB1 | CA1 | N1 | H4 | 180.0° | 60.0° |
CB1 | CA1 | N1 | H5 | 60.0° | 64.0° |
C01 | C02 | C03 | O10 | 179.7° | 180.0° |
C01 | C02 | C03 | O08 | 179.1° | 179.9° |
C01 | C02 | O10 | C11 | 13.8° | 0.0° |
C1 | CA1 | N1 | HA11 | 121.4° | 120.0° |
CA1 | C1 | O11 | H2 | 178.9° | 180.0° |
C1 | CA1 | CB1 | HB12 | 40.2° | 65.0° |
C1 | CA1 | CB1 | HB11 | 158.8° | 55.0° |
C1 | CA1 | N1 | H4 | 59.6° | 60.0° |
C1 | CA1 | N1 | H5 | 60.4° | 176.0° |
O11 | C1 | CA1 | N1 | 22.8° | 160.0° |
O11 | C1 | CA1 | HA11 | 144.7° | 39.9° |
N1 | CA1 | CB1 | HB12 | 78.4° | 55.0° |
N1 | CA1 | CB1 | HB11 | 40.2° | 175.0° |
CA1 | N1 | H4 | H5 | 120.0° | 124.0° |
C02 | C03 | O08 | C14 | 163.3° | 180.0° |
C03 | C02 | O10 | C11 | 166.5° | 180.0° |
C03 | C02 | C01 | H011 | 180.0° | 180.0° |
C02 | C03 | C04 | H041 | 179.6° | 180.0° |
O08 | C03 | C02 | O10 | 0.6° | 0.0° |
O08 | C03 | C04 | H041 | 0.4° | 0.1° |
C03 | O08 | C14 | H143 | 180.0° | 60.0° |
C03 | O08 | C14 | H141 | 60.0° | 60.1° |
C03 | O08 | C14 | H142 | 60.0° | 180.0° |
O10 | C02 | C01 | H011 | 0.3° | 0.1° |
C02 | O10 | C11 | H112 | 180.0° | 60.0° |
C02 | O10 | C11 | H111 | 60.0° | 59.9° |
C02 | O10 | C11 | H113 | 60.0° | 180.0° |
O08 | C14 | H143 | H141 | 120.0° | 120.1° |
O08 | C14 | H143 | H142 | 120.0° | 120.0° |
O08 | C14 | H141 | H142 | 120.0° | 120.0° |
O10 | C11 | H112 | H111 | 120.0° | 119.9° |
O10 | C11 | H112 | H113 | 120.0° | 120.0° |
O10 | C11 | H111 | H113 | 120.0° | 120.0° |
HA11 | CA1 | CB1 | HB12 | 162.1° | 175.0° |
HA11 | CA1 | CB1 | HB11 | 79.3° | 65.0° |
HA11 | CA1 | N1 | H4 | 61.8° | 180.0° |
HA11 | CA1 | N1 | H5 | 178.2° | 56.0° |
HB12 | CB1 | CG1 | HG13 | 154.4° | 180.0° |
HB12 | CB1 | CG1 | HG12 | 35.8° | 59.9° |
HB11 | CB1 | CG1 | HG13 | 87.0° | 60.0° |
HB11 | CB1 | CG1 | HG12 | 154.5° | 179.9° |
H21 | N2 | CA2 | HA21 | 167.0° | 145.0° |
HA21 | CA2 | CB2 | HB21 | 166.1° | 180.0° |
HA21 | CA2 | CB2 | HB22 | 74.1° | 60.0° |
HB21 | CB2 | SG2 | H1 | 68.4° | 166.9° |
HB22 | CB2 | SG2 | H1 | 171.8° | 46.9° |
H31 | N3 | CA3 | HA32 | 120.9° | 120.1° |
H31 | N3 | CA3 | HA31 | 2.3° | 120.0° |
H041 | C04 | C05 | H051 | 0.9° | 0.2° |
H112 | C11 | H111 | H113 | 120.0° | 120.0° |
H121 | C12 | SG2 | H1 | 140.3° | 106.9° |
H143 | C14 | H141 | H142 | 120.0° | 120.0° |