PXQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
OB	C4B	doub	1.22Å	0.00Å
CBB	CAB	sing	1.53Å	0.00Å
CAB	C3B	sing	1.51Å	0.00Å
C4B	C3B	sing	1.41Å	0.00Å
C4B	NB	sing	1.35Å	0.00Å
C3B	C2B	doub	1.36Å	0.00Å
NB	C1B	sing	1.39Å	0.00Å
C2B	C1B	sing	1.41Å	0.00Å
C2B	CMB	sing	1.51Å	0.00Å
C1B	CHB	doub	1.38Å	0.00Å
CMA	C3A	sing	1.51Å	0.00Å
O1A	CGA	doub	1.21Å	0.00Å
CHB	C4A	sing	1.41Å	0.00Å
O2A	CGA	sing	1.34Å	0.00Å
C3A	C4A	doub	1.39Å	0.00Å	Aromatic
C3A	C2A	sing	1.40Å	0.00Å	Aromatic
CGA	CBA	sing	1.51Å	0.00Å
C4A	NA	sing	1.38Å	0.00Å	Aromatic
C2A	CAA	sing	1.51Å	0.00Å
C2A	C1A	doub	1.36Å	0.00Å	Aromatic
CAA	CBA	sing	1.53Å	0.00Å
NA	C1A	sing	1.36Å	0.00Å	Aromatic
C1A	CHA	sing	1.51Å	0.00Å
CHA	C4D	sing	1.51Å	0.00Å
C4D	ND	sing	1.36Å	0.00Å	Aromatic
C4D	C3D	doub	1.35Å	0.00Å	Aromatic
ND	C1D	sing	1.36Å	0.00Å	Aromatic
C1D	CHD	sing	1.51Å	0.00Å
C1D	C2D	doub	1.35Å	0.00Å	Aromatic
C3D	CAD	sing	1.51Å	0.00Å
C3D	C2D	sing	1.41Å	0.00Å	Aromatic
CHD	C4C	sing	1.51Å	0.00Å
CAD	CBD	sing	1.53Å	0.00Å
O2D	CGD	doub	1.21Å	0.00Å
C2D	CMD	sing	1.51Å	0.00Å
CBC	CAC	sing	1.53Å	0.00Å
CBD	CGD	sing	1.51Å	0.00Å
CAC	C3C	sing	1.53Å	0.00Å
CGD	O1D	sing	1.34Å	0.00Å
C4C	C3C	sing	1.51Å	0.00Å
C4C	NC	doub	1.29Å	0.00Å
C3C	C2C	sing	1.54Å	0.00Å
NC	C1C	sing	1.34Å	0.00Å
C2C	CMC	sing	1.53Å	0.00Å
C2C	C1C	sing	1.52Å	0.00Å
C1C	OC	doub	1.21Å	0.00Å
CHA	H1	sing	1.09Å	0.00Å
CHA	H2	sing	1.09Å	0.00Å
NA	H3	sing	0.97Å	0.00Å
CMA	H4	sing	1.09Å	0.00Å
CMA	H5	sing	1.09Å	0.00Å
CMA	H6	sing	1.09Å	0.00Å
CAA	H7	sing	1.09Å	0.00Å
CAA	H8	sing	1.09Å	0.00Å
CBA	H9	sing	1.09Å	0.00Å
CBA	H10	sing	1.09Å	0.00Å
O2A	H11	sing	0.97Å	0.00Å
CHB	H12	sing	1.08Å	0.00Å
NB	H13	sing	0.97Å	0.00Å
CMB	H14	sing	1.09Å	0.00Å
CMB	H15	sing	1.09Å	0.00Å
CMB	H16	sing	1.09Å	0.00Å
CAB	H17	sing	1.09Å	0.00Å
CAB	H18	sing	1.09Å	0.00Å
CBB	H19	sing	1.09Å	0.00Å
CBB	H20	sing	1.09Å	0.00Å
CBB	H21	sing	1.09Å	0.00Å
C2C	H22	sing	1.09Å	0.00Å
C3C	H23	sing	1.09Å	0.00Å
CMC	H24	sing	1.09Å	0.00Å
CMC	H25	sing	1.09Å	0.00Å
CMC	H26	sing	1.09Å	0.00Å
CAC	H27	sing	1.09Å	0.00Å
CAC	H28	sing	1.09Å	0.00Å
CBC	H29	sing	1.09Å	0.00Å
CBC	H30	sing	1.09Å	0.00Å
CBC	H31	sing	1.09Å	0.00Å
CHD	H32	sing	1.09Å	0.00Å
CHD	H33	sing	1.09Å	0.00Å
ND	H34	sing	0.97Å	0.00Å
CMD	H35	sing	1.09Å	0.00Å
CMD	H36	sing	1.09Å	0.00Å
CMD	H37	sing	1.09Å	0.00Å
CAD	H38	sing	1.09Å	0.00Å
CAD	H39	sing	1.09Å	0.00Å
CBD	H40	sing	1.09Å	0.00Å
CBD	H41	sing	1.09Å	0.00Å
O1D	H42	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
OB	C4B	C3B	90.0°	125.6°
OB	C4B	NB	90.0°	125.7°
CBB	CAB	C3B	90.0°	109.4°
CBB	CAB	H17	90.0°	109.5°
CBB	CAB	H18	90.0°	109.4°
CAB	CBB	H19	90.0°	109.5°
CAB	CBB	H20	90.0°	109.5°
CAB	CBB	H21	90.0°	109.5°
CAB	C3B	C4B	90.0°	126.0°
CAB	C3B	C2B	90.0°	126.0°
C3B	CAB	H17	90.0°	109.5°
C3B	CAB	H18	90.0°	109.5°
C3B	C4B	NB	90.0°	108.7°
C4B	C3B	C2B	90.0°	108.1°
C4B	NB	C1B	90.0°	108.3°
C4B	NB	H13	90.0°	125.9°
C3B	C2B	C1B	90.0°	107.4°
C3B	C2B	CMB	90.0°	126.3°
NB	C1B	C2B	90.0°	107.5°
NB	C1B	CHB	90.0°	126.2°
C1B	NB	H13	90.0°	125.8°
C1B	C2B	CMB	90.0°	126.3°
C2B	C1B	CHB	90.0°	126.2°
C2B	CMB	H14	90.0°	109.5°
C2B	CMB	H15	90.0°	109.5°
C2B	CMB	H16	90.0°	109.5°
C1B	CHB	C4A	90.0°	120.0°
C1B	CHB	H12	90.0°	120.0°
CMA	C3A	C4A	90.0°	126.5°
CMA	C3A	C2A	90.0°	126.5°
C3A	CMA	H4	90.0°	109.5°
C3A	CMA	H5	90.0°	109.5°
C3A	CMA	H6	90.0°	109.5°
O1A	CGA	O2A	90.0°	120.0°
O1A	CGA	CBA	90.0°	119.9°
CHB	C4A	C3A	90.0°	126.3°
CHB	C4A	NA	90.0°	126.3°
C4A	CHB	H12	90.0°	120.0°
O2A	CGA	CBA	90.0°	120.0°
CGA	O2A	H11	90.0°	117.0°
C4A	C3A	C2A	90.0°	107.0°
C3A	C4A	NA	90.0°	107.4°
C3A	C2A	CAA	90.0°	126.0°
C3A	C2A	C1A	90.0°	108.0°
CGA	CBA	CAA	90.0°	109.5°
CGA	CBA	H9	90.0°	109.4°
CGA	CBA	H10	90.0°	109.5°
C4A	NA	C1A	90.0°	108.6°
C4A	NA	H3	90.0°	125.7°
CAA	C2A	C1A	90.0°	126.0°
C2A	CAA	CBA	90.0°	109.5°
C2A	CAA	H7	90.0°	109.5°
C2A	CAA	H8	90.0°	109.5°
C2A	C1A	NA	90.0°	109.0°
C2A	C1A	CHA	90.0°	125.5°
CBA	CAA	H7	90.0°	109.5°
CBA	CAA	H8	90.0°	109.5°
CAA	CBA	H9	90.0°	109.5°
CAA	CBA	H10	90.0°	109.5°
NA	C1A	CHA	90.0°	125.5°
C1A	NA	H3	90.0°	125.7°
C1A	CHA	C4D	90.0°	109.5°
C1A	CHA	H1	90.0°	109.4°
C1A	CHA	H2	90.0°	109.5°
CHA	C4D	ND	90.0°	125.9°
CHA	C4D	C3D	90.0°	125.9°
C4D	CHA	H1	90.0°	109.5°
C4D	CHA	H2	90.0°	109.5°
ND	C4D	C3D	90.0°	108.2°
C4D	ND	C1D	90.0°	108.8°
C4D	ND	H34	90.0°	125.7°
C4D	C3D	CAD	90.0°	126.3°
C4D	C3D	C2D	90.0°	107.4°
ND	C1D	CHD	90.0°	125.9°
ND	C1D	C2D	90.0°	108.2°
C1D	ND	H34	90.0°	125.6°
CHD	C1D	C2D	90.0°	125.9°
C1D	CHD	C4C	90.0°	109.5°
C1D	CHD	H32	90.0°	109.4°
C1D	CHD	H33	90.0°	109.4°
C1D	C2D	C3D	90.0°	107.4°
C1D	C2D	CMD	90.0°	126.3°
CAD	C3D	C2D	90.0°	126.3°
C3D	CAD	CBD	90.0°	109.5°
C3D	CAD	H38	90.0°	109.5°
C3D	CAD	H39	90.0°	109.5°
C3D	C2D	CMD	90.0°	126.3°
CHD	C4C	C3C	90.0°	125.0°
CHD	C4C	NC	90.0°	125.1°
C4C	CHD	H32	90.0°	109.5°
C4C	CHD	H33	90.0°	109.5°
CAD	CBD	CGD	90.0°	109.5°
CBD	CAD	H38	90.0°	109.4°
CBD	CAD	H39	90.0°	109.4°
CAD	CBD	H40	90.0°	109.4°
CAD	CBD	H41	90.0°	109.5°
O2D	CGD	CBD	90.0°	120.0°
O2D	CGD	O1D	90.0°	120.0°
C2D	CMD	H35	90.0°	109.5°
C2D	CMD	H36	90.0°	109.6°
C2D	CMD	H37	90.0°	109.5°
CBC	CAC	C3C	90.0°	109.5°
CBC	CAC	H27	90.0°	109.5°
CBC	CAC	H28	90.0°	109.5°
CAC	CBC	H29	90.0°	109.4°
CAC	CBC	H30	90.0°	109.5°
CAC	CBC	H31	90.0°	109.5°
CBD	CGD	O1D	90.0°	120.0°
CGD	CBD	H40	90.0°	109.5°
CGD	CBD	H41	90.0°	109.5°
CAC	C3C	C4C	90.0°	110.8°
CAC	C3C	C2C	90.0°	110.7°
CAC	C3C	H23	90.0°	110.7°
C3C	CAC	H27	90.0°	109.5°
C3C	CAC	H28	90.0°	109.4°
CGD	O1D	H42	90.0°	117.0°
C3C	C4C	NC	90.0°	109.9°
C4C	C3C	C2C	90.0°	103.2°
C4C	C3C	H23	90.0°	110.7°
C4C	NC	C1C	90.0°	115.6°
C3C	C2C	CMC	90.0°	110.8°
C3C	C2C	C1C	90.0°	102.7°
C3C	C2C	H22	90.0°	110.9°
C2C	C3C	H23	90.0°	110.6°
NC	C1C	C2C	90.0°	108.7°
NC	C1C	OC	90.0°	125.7°
CMC	C2C	C1C	90.0°	110.8°
CMC	C2C	H22	90.0°	110.6°
C2C	CMC	H24	90.0°	109.5°
C2C	CMC	H25	90.0°	109.5°
C2C	CMC	H26	90.0°	109.4°
C2C	C1C	OC	90.0°	125.7°
C1C	C2C	H22	90.0°	110.8°
H1	CHA	H2	90.0°	109.5°
H4	CMA	H5	90.0°	109.5°
H4	CMA	H6	90.0°	109.5°
H5	CMA	H6	90.0°	109.5°
H7	CAA	H8	90.0°	109.5°
H9	CBA	H10	90.0°	109.4°
H14	CMB	H15	90.0°	109.4°
H14	CMB	H16	90.0°	109.5°
H15	CMB	H16	90.0°	109.4°
H17	CAB	H18	90.0°	109.5°
H19	CBB	H20	90.0°	109.5°
H19	CBB	H21	90.0°	109.5°
H20	CBB	H21	90.0°	109.5°
H24	CMC	H25	90.0°	109.5°
H24	CMC	H26	90.0°	109.4°
H25	CMC	H26	90.0°	109.5°
H27	CAC	H28	90.0°	109.5°
H29	CBC	H30	90.0°	109.5°
H29	CBC	H31	90.0°	109.5°
H30	CBC	H31	90.0°	109.5°
H32	CHD	H33	90.0°	109.5°
H35	CMD	H36	90.0°	109.4°
H35	CMD	H37	90.0°	109.4°
H36	CMD	H37	90.0°	109.5°
H38	CAD	H39	90.0°	109.5°
H40	CBD	H41	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OB	C4B	C3B	CAB	90.0°	0.1°
OB	C4B	C3B	NB	90.0°	179.7°
OB	C4B	C3B	C2B	90.0°	180.0°
OB	C4B	NB	C1B	90.0°	180.0°
OB	C4B	NB	H13	90.0°	0.2°
CBB	CAB	C3B	H17	90.0°	120.0°
CBB	CAB	C3B	H18	90.0°	119.9°
CBB	CAB	C3B	C4B	90.0°	84.8°
CBB	CAB	C3B	C2B	90.0°	95.1°
CBB	CAB	H17	H18	90.0°	120.0°
CAB	CBB	H19	H20	90.0°	120.0°
CAB	CBB	H19	H21	90.0°	120.0°
CAB	CBB	H20	H21	90.0°	120.0°
CAB	C3B	C4B	C2B	90.0°	179.9°
CAB	C3B	C4B	NB	90.0°	179.8°
CAB	C3B	C2B	C1B	90.0°	180.0°
CAB	C3B	C2B	CMB	90.0°	0.1°
C3B	CAB	H17	H18	90.0°	120.0°
C3B	CAB	CBB	H19	90.0°	60.0°
C3B	CAB	CBB	H20	90.0°	180.0°
C3B	CAB	CBB	H21	90.0°	60.0°
C3B	C4B	NB	C1B	90.0°	0.3°
C4B	C3B	C2B	C1B	90.0°	0.1°
C4B	C3B	C2B	CMB	90.0°	179.8°
C3B	C4B	NB	H13	90.0°	179.9°
C4B	C3B	CAB	H17	90.0°	35.2°
C4B	C3B	CAB	H18	90.0°	155.3°
NB	C4B	C3B	C2B	90.0°	0.3°
C4B	NB	C1B	H13	90.0°	179.7°
C4B	NB	C1B	C2B	90.0°	0.3°
C4B	NB	C1B	CHB	90.0°	179.8°
C3B	C2B	C1B	NB	90.0°	0.1°
C3B	C2B	C1B	CMB	90.0°	179.9°
C3B	C2B	C1B	CHB	90.0°	180.0°
C3B	C2B	CMB	H14	90.0°	179.9°
C3B	C2B	CMB	H15	90.0°	59.9°
C3B	C2B	CMB	H16	90.0°	60.1°
C2B	C3B	CAB	H17	90.0°	144.9°
C2B	C3B	CAB	H18	90.0°	24.9°
NB	C1B	C2B	CHB	90.0°	179.9°
NB	C1B	C2B	CMB	90.0°	180.0°
NB	C1B	CHB	C4A	90.0°	7.8°
NB	C1B	CHB	H12	90.0°	172.2°
C2B	C1B	CHB	C4A	90.0°	172.1°
C2B	C1B	CHB	H12	90.0°	7.9°
C2B	C1B	NB	H13	90.0°	180.0°
C1B	C2B	CMB	H14	90.0°	0.0°
C1B	C2B	CMB	H15	90.0°	120.0°
C1B	C2B	CMB	H16	90.0°	120.0°
CMB	C2B	C1B	CHB	90.0°	0.1°
C2B	CMB	H14	H15	90.0°	120.0°
C2B	CMB	H14	H16	90.0°	120.0°
C2B	CMB	H15	H16	90.0°	120.0°
C1B	CHB	C4A	H12	90.0°	180.0°
C1B	CHB	C4A	C3A	90.0°	163.6°
C1B	CHB	C4A	NA	90.0°	16.9°
CHB	C1B	NB	H13	90.0°	0.1°
CMA	C3A	C4A	CHB	90.0°	0.4°
CMA	C3A	C4A	C2A	90.0°	179.6°
CMA	C3A	C4A	NA	90.0°	180.0°
CMA	C3A	C2A	CAA	90.0°	0.1°
CMA	C3A	C2A	C1A	90.0°	179.9°
C3A	CMA	H4	H5	90.0°	120.0°
C3A	CMA	H4	H6	90.0°	120.0°
C3A	CMA	H5	H6	90.0°	120.0°
O1A	CGA	O2A	CBA	90.0°	179.9°
O1A	CGA	CBA	CAA	90.0°	0.0°
O1A	CGA	CBA	H9	90.0°	120.1°
O1A	CGA	CBA	H10	90.0°	120.0°
O1A	CGA	O2A	H11	90.0°	0.1°
CHB	C4A	C3A	NA	90.0°	179.6°
CHB	C4A	C3A	C2A	90.0°	180.0°
CHB	C4A	NA	C1A	90.0°	180.0°
CHB	C4A	NA	H3	90.0°	0.2°
O2A	CGA	CBA	CAA	90.0°	180.0°
O2A	CGA	CBA	H9	90.0°	60.0°
O2A	CGA	CBA	H10	90.0°	60.0°
C4A	C3A	C2A	CAA	90.0°	179.7°
C4A	C3A	C2A	C1A	90.0°	0.3°
C3A	C4A	NA	C1A	90.0°	0.4°
C3A	C4A	NA	H3	90.0°	179.8°
C4A	C3A	CMA	H4	90.0°	90.0°
C4A	C3A	CMA	H5	90.0°	150.0°
C4A	C3A	CMA	H6	90.0°	30.0°
C3A	C4A	CHB	H12	90.0°	16.4°
C2A	C3A	C4A	NA	90.0°	0.4°
C3A	C2A	CAA	C1A	90.0°	180.0°
C3A	C2A	CAA	CBA	90.0°	90.0°
C3A	C2A	C1A	NA	90.0°	0.0°
C3A	C2A	C1A	CHA	90.0°	180.0°
C2A	C3A	CMA	H4	90.0°	90.5°
C2A	C3A	CMA	H5	90.0°	29.5°
C2A	C3A	CMA	H6	90.0°	149.5°
C3A	C2A	CAA	H7	90.0°	30.0°
C3A	C2A	CAA	H8	90.0°	150.0°
CGA	CBA	CAA	C2A	90.0°	180.0°
CGA	CBA	CAA	H9	90.0°	120.0°
CGA	CBA	CAA	H10	90.0°	120.0°
CGA	CBA	CAA	H7	90.0°	60.0°
CGA	CBA	CAA	H8	90.0°	60.0°
CGA	CBA	H9	H10	90.0°	120.0°
CBA	CGA	O2A	H11	90.0°	180.0°
C4A	NA	C1A	C2A	90.0°	0.2°
C4A	NA	C1A	H3	90.0°	179.8°
C4A	NA	C1A	CHA	90.0°	179.8°
NA	C4A	CHB	H12	90.0°	163.1°
C2A	CAA	CBA	H7	90.0°	120.0°
C2A	CAA	CBA	H8	90.0°	120.0°
CAA	C2A	C1A	NA	90.0°	180.0°
CAA	C2A	C1A	CHA	90.0°	0.1°
C2A	CAA	H7	H8	90.0°	120.0°
C2A	CAA	CBA	H9	90.0°	60.0°
C2A	CAA	CBA	H10	90.0°	60.0°
C1A	C2A	CAA	CBA	90.0°	90.0°
C2A	C1A	NA	CHA	90.0°	180.0°
C2A	C1A	CHA	C4D	90.0°	85.0°
C2A	C1A	CHA	H1	90.0°	155.0°
C2A	C1A	CHA	H2	90.0°	35.0°
C2A	C1A	NA	H3	90.0°	180.0°
C1A	C2A	CAA	H7	90.0°	150.0°
C1A	C2A	CAA	H8	90.0°	30.0°
CBA	CAA	H7	H8	90.0°	120.0°
CAA	CBA	H9	H10	90.0°	120.0°
NA	C1A	CHA	C4D	90.0°	95.0°
NA	C1A	CHA	H1	90.0°	25.0°
NA	C1A	CHA	H2	90.0°	145.0°
C1A	CHA	C4D	H1	90.0°	120.0°
C1A	CHA	C4D	H2	90.0°	120.0°
C1A	CHA	C4D	ND	90.0°	94.9°
C1A	CHA	C4D	C3D	90.0°	85.5°
C1A	CHA	H1	H2	90.0°	120.0°
CHA	C1A	NA	H3	90.0°	0.0°
CHA	C4D	ND	C3D	90.0°	179.6°
CHA	C4D	ND	C1D	90.0°	180.0°
CHA	C4D	C3D	CAD	90.0°	0.3°
CHA	C4D	C3D	C2D	90.0°	180.0°
C4D	CHA	H1	H2	90.0°	120.0°
CHA	C4D	ND	H34	90.0°	0.2°
C4D	ND	C1D	H34	90.0°	179.8°
C4D	ND	C1D	CHD	90.0°	179.8°
C4D	ND	C1D	C2D	90.0°	0.2°
ND	C4D	C3D	CAD	90.0°	179.9°
ND	C4D	C3D	C2D	90.0°	0.4°
ND	C4D	CHA	H1	90.0°	145.1°
ND	C4D	CHA	H2	90.0°	25.0°
C3D	C4D	ND	C1D	90.0°	0.4°
C4D	C3D	C2D	C1D	90.0°	0.3°
C4D	C3D	CAD	C2D	90.0°	179.6°
C4D	C3D	CAD	CBD	90.0°	89.6°
C4D	C3D	C2D	CMD	90.0°	179.8°
C3D	C4D	CHA	H1	90.0°	34.4°
C3D	C4D	CHA	H2	90.0°	154.5°
C3D	C4D	ND	H34	90.0°	179.8°
C4D	C3D	CAD	H38	90.0°	30.3°
C4D	C3D	CAD	H39	90.0°	150.4°
ND	C1D	CHD	C2D	90.0°	180.0°
ND	C1D	C2D	C3D	90.0°	0.1°
ND	C1D	CHD	C4C	90.0°	95.0°
ND	C1D	C2D	CMD	90.0°	180.0°
ND	C1D	CHD	H32	90.0°	145.0°
ND	C1D	CHD	H33	90.0°	25.0°
CHD	C1D	C2D	C3D	90.0°	180.0°
C1D	CHD	C4C	H32	90.0°	120.0°
C1D	CHD	C4C	H33	90.0°	120.0°
CHD	C1D	C2D	CMD	90.0°	0.0°
C1D	CHD	C4C	C3C	90.0°	176.5°
C1D	CHD	C4C	NC	90.0°	3.6°
C1D	CHD	H32	H33	90.0°	120.0°
CHD	C1D	ND	H34	90.0°	0.1°
C1D	C2D	C3D	CAD	90.0°	180.0°
C1D	C2D	C3D	CMD	90.0°	179.9°
C2D	C1D	CHD	C4C	90.0°	85.0°
C2D	C1D	CHD	H32	90.0°	35.0°
C2D	C1D	CHD	H33	90.0°	154.9°
C2D	C1D	ND	H34	90.0°	180.0°
C1D	C2D	CMD	H35	90.0°	90.0°
C1D	C2D	CMD	H36	90.0°	150.0°
C1D	C2D	CMD	H37	90.0°	29.9°
C3D	CAD	CBD	H38	90.0°	120.0°
C3D	CAD	CBD	H39	90.0°	120.0°
CAD	C3D	C2D	CMD	90.0°	0.1°
C3D	CAD	CBD	CGD	90.0°	NaN°
C3D	CAD	H38	H39	90.0°	120.0°
C3D	CAD	CBD	H40	90.0°	60.0°
C3D	CAD	CBD	H41	90.0°	60.0°
C2D	C3D	CAD	CBD	90.0°	90.0°
C3D	C2D	CMD	H35	90.0°	90.0°
C3D	C2D	CMD	H36	90.0°	30.0°
C3D	C2D	CMD	H37	90.0°	150.0°
C2D	C3D	CAD	H38	90.0°	150.0°
C2D	C3D	CAD	H39	90.0°	30.0°
CHD	C4C	C3C	CAC	90.0°	61.5°
CHD	C4C	C3C	NC	90.0°	180.0°
CHD	C4C	C3C	C2C	90.0°	180.0°
CHD	C4C	NC	C1C	90.0°	180.0°
CHD	C4C	C3C	H23	90.0°	61.6°
C4C	CHD	H32	H33	90.0°	120.1°
CAD	CBD	CGD	O2D	90.0°	0.0°
CAD	CBD	CGD	H40	90.0°	119.9°
CAD	CBD	CGD	H41	90.0°	120.0°
CAD	CBD	CGD	O1D	90.0°	179.9°
CBD	CAD	H38	H39	90.0°	120.0°
CAD	CBD	H40	H41	90.0°	120.0°
O2D	CGD	CBD	O1D	90.0°	179.9°
O2D	CGD	CBD	H40	90.0°	119.9°
O2D	CGD	CBD	H41	90.0°	120.1°
O2D	CGD	O1D	H42	90.0°	0.1°
C2D	CMD	H35	H36	90.0°	120.1°
C2D	CMD	H35	H37	90.0°	120.0°
C2D	CMD	H36	H37	90.0°	120.0°
CBC	CAC	C3C	H27	90.0°	120.0°
CBC	CAC	C3C	H28	90.0°	120.0°
CBC	CAC	C3C	C4C	90.0°	177.5°
CBC	CAC	C3C	C2C	90.0°	63.7°
CBC	CAC	C3C	H23	90.0°	59.3°
CBC	CAC	H27	H28	90.0°	120.1°
CAC	CBC	H29	H30	90.0°	120.0°
CAC	CBC	H29	H31	90.0°	120.0°
CAC	CBC	H30	H31	90.0°	120.0°
CGD	CBD	CAD	H38	90.0°	60.0°
CGD	CBD	CAD	H39	90.0°	60.0°
CGD	CBD	H40	H41	90.0°	120.0°
CBD	CGD	O1D	H42	90.0°	180.0°
CAC	C3C	C4C	C2C	90.0°	118.5°
CAC	C3C	C4C	H23	90.0°	123.2°
CAC	C3C	C4C	NC	90.0°	118.5°
CAC	C3C	C2C	H23	90.0°	123.0°
CAC	C3C	C2C	CMC	90.0°	123.1°
CAC	C3C	C2C	C1C	90.0°	118.6°
CAC	C3C	C2C	H22	90.0°	0.2°
C3C	CAC	H27	H28	90.0°	120.0°
C3C	CAC	CBC	H29	90.0°	174.3°
C3C	CAC	CBC	H30	90.0°	54.3°
C3C	CAC	CBC	H31	90.0°	65.8°
O1D	CGD	CBD	H40	90.0°	60.0°
O1D	CGD	CBD	H41	90.0°	60.0°
C4C	C3C	C2C	H23	90.0°	118.4°
C3C	C4C	NC	C1C	90.0°	0.0°
C4C	C3C	C2C	CMC	90.0°	118.3°
C4C	C3C	C2C	C1C	90.0°	0.0°
C4C	C3C	C2C	H22	90.0°	118.4°
C4C	C3C	CAC	H27	90.0°	57.5°
C4C	C3C	CAC	H28	90.0°	62.5°
C3C	C4C	CHD	H32	90.0°	63.6°
C3C	C4C	CHD	H33	90.0°	56.5°
NC	C4C	C3C	C2C	90.0°	0.0°
C4C	NC	C1C	C2C	90.0°	0.0°
C4C	NC	C1C	OC	90.0°	180.0°
NC	C4C	C3C	H23	90.0°	118.3°
NC	C4C	CHD	H32	90.0°	116.4°
NC	C4C	CHD	H33	90.0°	123.6°
C3C	C2C	C1C	NC	90.0°	0.0°
C3C	C2C	CMC	C1C	90.0°	113.3°
C3C	C2C	CMC	H22	90.0°	123.4°
C3C	C2C	C1C	H22	90.0°	118.5°
C3C	C2C	C1C	OC	90.0°	180.0°
C3C	C2C	CMC	H24	90.0°	174.7°
C3C	C2C	CMC	H25	90.0°	65.2°
C3C	C2C	CMC	H26	90.0°	54.8°
C2C	C3C	CAC	H27	90.0°	56.3°
C2C	C3C	CAC	H28	90.0°	176.3°
NC	C1C	C2C	CMC	90.0°	118.4°
NC	C1C	C2C	OC	90.0°	180.0°
NC	C1C	C2C	H22	90.0°	118.5°
CMC	C2C	C1C	H22	90.0°	123.1°
CMC	C2C	C1C	OC	90.0°	61.6°
CMC	C2C	C3C	H23	90.0°	0.1°
C2C	CMC	H24	H25	90.0°	120.1°
C2C	CMC	H24	H26	90.0°	119.9°
C2C	CMC	H25	H26	90.0°	120.0°
C1C	C2C	C3C	H23	90.0°	118.4°
C1C	C2C	CMC	H24	90.0°	61.4°
C1C	C2C	CMC	H25	90.0°	178.6°
C1C	C2C	CMC	H26	90.0°	58.5°
OC	C1C	C2C	H22	90.0°	61.5°
H4	CMA	H5	H6	90.0°	120.0°
H7	CAA	CBA	H9	90.0°	180.0°
H7	CAA	CBA	H10	90.0°	60.0°
H8	CAA	CBA	H9	90.0°	60.0°
H8	CAA	CBA	H10	90.0°	NaN°
H14	CMB	H15	H16	90.0°	120.0°
H17	CAB	CBB	H19	90.0°	60.0°
H17	CAB	CBB	H20	90.0°	60.0°
H17	CAB	CBB	H21	90.0°	180.0°
H18	CAB	CBB	H19	90.0°	180.0°
H18	CAB	CBB	H20	90.0°	60.0°
H18	CAB	CBB	H21	90.0°	60.0°
H19	CBB	H20	H21	90.0°	120.0°
H22	C2C	C3C	H23	90.0°	123.2°
H22	C2C	CMC	H24	90.0°	61.8°
H22	C2C	CMC	H25	90.0°	58.2°
H22	C2C	CMC	H26	90.0°	178.2°
H23	C3C	CAC	H27	90.0°	179.3°
H23	C3C	CAC	H28	90.0°	60.7°
H24	CMC	H25	H26	90.0°	119.9°
H27	CAC	CBC	H29	90.0°	65.8°
H27	CAC	CBC	H30	90.0°	174.3°
H27	CAC	CBC	H31	90.0°	54.2°
H28	CAC	CBC	H29	90.0°	54.3°
H28	CAC	CBC	H30	90.0°	65.7°
H28	CAC	CBC	H31	90.0°	174.3°
H29	CBC	H30	H31	90.0°	120.0°
H35	CMD	H36	H37	90.0°	119.9°
H38	CAD	CBD	H40	90.0°	NaN°
H38	CAD	CBD	H41	90.0°	60.0°
H39	CAD	CBD	H40	90.0°	60.0°
H39	CAD	CBD	H41	90.0°	180.0°

Release date:	2021-01-20
Definition date:	2020-05-01
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE