PNW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.42Å
C1	C2	sing	1.53Å	1.53Å
C1	O5	sing	1.43Å	1.43Å
N1	O7	doub	1.22Å	1.22Å
N1	O8	sing	1.22Å	1.22Å
N1	C10	sing	1.48Å	1.41Å
O1	C7	sing	1.36Å	1.37Å
C2	O2	sing	1.43Å	1.43Å
C2	C3	sing	1.53Å	1.53Å
C3	O3	sing	1.43Å	1.44Å
C3	C4	sing	1.53Å	1.53Å
C4	O4	sing	1.43Å	1.43Å
C4	C5	sing	1.53Å	1.53Å
C5	O5	sing	1.43Å	1.43Å
C5	C6	sing	1.53Å	1.53Å
C6	O6	sing	1.43Å	1.43Å
C7	C8	doub	1.39Å	1.39Å	Aromatic
C7	C12	sing	1.39Å	1.40Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.40Å	Aromatic
C11	C12	doub	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	105.5°	109.5°
O1	C1	O5	104.7°	109.5°
C1	O1	C7	120.2°	117.0°
O1	C1	H1	115.7°	109.5°
C2	C1	O5	111.6°	109.4°
C1	C2	O2	110.3°	109.5°
C1	C2	C3	113.9°	109.2°
C2	C1	H1	109.3°	109.5°
C1	C2	H2	105.5°	109.5°
C1	O5	C5	109.7°	114.1°
O5	C1	H1	110.0°	109.5°
O7	N1	O8	120.1°	120.0°
O7	N1	C10	119.6°	120.0°
O8	N1	C10	120.3°	120.0°
N1	C10	C9	118.5°	120.0°
N1	C10	C11	120.9°	119.9°
O1	C7	C8	116.5°	120.0°
O1	C7	C12	122.3°	120.0°
O2	C2	C3	108.5°	109.5°
O2	C2	H2	111.3°	109.5°
C2	O2	HO2	109.5°	114.0°
C2	C3	O3	106.0°	109.6°
C2	C3	C4	108.1°	109.0°
C3	C2	H2	107.4°	109.6°
C2	C3	H3	112.9°	109.5°
O3	C3	C4	110.4°	109.5°
O3	C3	H3	110.7°	109.6°
C3	O3	HO3	109.5°	114.0°
C3	C4	O4	107.3°	109.5°
C3	C4	C5	108.2°	109.1°
C4	C3	H3	108.7°	109.6°
C3	C4	H4	112.2°	109.5°
O4	C4	C5	110.8°	109.5°
O4	C4	H4	109.7°	109.6°
C4	O4	HO4	109.5°	114.0°
C4	C5	O5	105.0°	109.4°
C4	C5	C6	114.2°	109.5°
C5	C4	H4	108.7°	109.5°
C4	C5	H5	108.3°	109.5°
O5	C5	C6	105.9°	109.5°
O5	C5	H5	116.3°	109.5°
C5	C6	O6	113.5°	109.4°
C6	C5	H5	107.4°	109.5°
C5	C6	H61	108.1°	109.5°
C5	C6	H62	108.1°	109.4°
O6	C6	H61	108.1°	109.5°
O6	C6	H62	108.1°	109.5°
C6	O6	HO6	109.5°	113.9°
C8	C7	C12	121.2°	119.9°
C7	C8	C9	120.2°	119.9°
C7	C8	H8	119.8°	120.0°
C7	C12	C11	118.4°	119.9°
C7	C12	H12	120.8°	120.1°
C8	C9	C10	119.0°	120.1°
C9	C8	H8	119.9°	120.0°
C8	C9	H9	120.5°	120.0°
C9	C10	C11	120.5°	120.1°
C10	C9	H9	120.5°	119.9°
C10	C11	C12	120.5°	120.0°
C10	C11	H11	119.7°	120.0°
C12	C11	H11	119.7°	120.0°
C11	C12	H12	120.8°	120.0°
H61	C6	H62	110.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	O5	113.1°	120.0°
O1	C1	C2	H1	125.0°	120.0°
O1	C1	O5	H1	124.9°	120.0°
O1	C1	C2	O2	77.6°	62.5°
O1	C1	C2	C3	160.3°	177.6°
O1	C1	O5	C5	174.0°	178.9°
C1	O1	C7	C8	175.0°	180.0°
C1	O1	C7	C12	3.4°	0.2°
O1	C1	C2	H2	42.7°	57.6°
C2	C1	O5	H1	121.5°	120.0°
C2	C1	O1	C7	170.0°	175.0°
C1	C2	O2	C3	125.3°	119.7°
C1	C2	O2	H2	116.7°	120.1°
C1	C2	C3	H2	116.5°	119.9°
C1	C2	C3	O3	163.9°	176.8°
C1	C2	C3	C4	45.6°	57.0°
C2	C1	O5	C5	60.4°	61.2°
C1	C2	O2	HO2	180.0°	60.0°
C1	C2	C3	H3	74.7°	63.0°
O5	C1	O1	C7	72.1°	65.1°
O5	C1	C2	O2	169.3°	177.5°
O5	C1	C2	C3	47.2°	57.6°
C1	O5	C5	C4	71.6°	61.2°
C1	O5	C5	C6	167.2°	178.9°
O5	C1	C2	H2	70.4°	62.3°
C1	O5	C5	H5	48.0°	58.8°
O7	N1	O8	C10	179.3°	180.0°
O7	N1	C10	C9	2.0°	0.0°
O7	N1	C10	C11	174.5°	180.0°
O8	N1	C10	C9	178.8°	180.0°
O8	N1	C10	C11	4.8°	0.0°
N1	C10	C9	C8	178.4°	180.0°
N1	C10	C9	C11	176.5°	180.0°
N1	C10	C11	C12	179.3°	179.7°
N1	C10	C9	H9	1.6°	0.0°
N1	C10	C11	H11	0.7°	0.0°
O1	C7	C8	C12	178.4°	179.8°
O1	C7	C8	C9	177.0°	180.0°
O1	C7	C12	C11	177.8°	179.7°
C7	O1	C1	H1	49.1°	54.9°
O1	C7	C8	H8	3.1°	0.0°
O1	C7	C12	H12	2.2°	0.1°
O2	C2	C3	H2	120.4°	120.1°
O2	C2	C3	O3	72.9°	63.2°
O2	C2	C3	C4	168.7°	176.9°
O2	C2	C1	H1	47.4°	57.5°
O2	C2	C3	H3	48.4°	57.0°
C2	C3	O3	C4	116.8°	119.6°
C2	C3	O3	H3	122.8°	120.2°
C2	C3	C4	H3	122.9°	119.9°
C2	C3	C4	O4	176.2°	176.8°
C2	C3	C4	C5	56.7°	56.9°
C3	C2	C1	H1	74.7°	62.4°
C3	C2	O2	HO2	54.7°	179.7°
C2	C3	O3	HO3	180.0°	60.0°
C2	C3	C4	H4	63.3°	63.0°
O3	C3	C4	H3	121.6°	120.3°
O3	C3	C4	O4	68.2°	63.3°
O3	C3	C4	C5	172.2°	176.8°
O3	C3	C2	H2	47.5°	56.9°
O3	C3	C4	H4	52.3°	56.9°
C3	C4	O4	C5	117.9°	119.7°
C3	C4	O4	H4	122.1°	120.2°
C3	C4	C5	H4	122.1°	119.9°
C3	C4	C5	O5	70.3°	57.6°
C3	C4	C5	C6	174.2°	177.6°
C4	C3	C2	H2	70.9°	63.0°
C4	C3	O3	HO3	63.2°	179.6°
C3	C4	O4	HO4	180.0°	60.0°
C3	C4	C5	H5	54.6°	62.4°
O4	C4	C5	H4	120.6°	120.2°
O4	C4	C5	O5	172.4°	177.5°
O4	C4	C5	C6	56.9°	62.5°
O4	C4	C3	H3	53.4°	57.0°
O4	C4	C5	H5	62.8°	57.5°
C4	C5	O5	C6	121.2°	120.0°
C4	C5	O5	H5	119.6°	120.0°
C4	C5	C6	H5	120.1°	120.0°
C4	C5	C6	O6	51.0°	175.0°
C5	C4	C3	H3	66.2°	62.9°
C5	C4	O4	HO4	62.1°	179.7°
C4	C5	C6	H61	171.0°	55.0°
C4	C5	C6	H62	69.0°	65.0°
O5	C5	C6	H5	124.9°	120.1°
O5	C5	C6	O6	64.0°	65.0°
C5	O5	C1	H1	61.1°	58.8°
O5	C5	C4	H4	51.8°	62.3°
O5	C5	C6	H61	56.0°	174.9°
O5	C5	C6	H62	176.0°	54.9°
C5	C6	O6	H61	120.0°	120.0°
C5	C6	O6	H62	120.0°	119.9°
C6	C5	C4	H4	63.7°	57.7°
C5	C6	H61	H62	118.3°	120.0°
C5	C6	O6	HO6	180.0°	180.0°
O6	C6	C5	H5	171.1°	55.0°
O6	C6	H61	H62	118.3°	120.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	3.7°	0.0°
C8	C7	C12	C11	0.5°	0.5°
C7	C8	C9	H9	176.3°	180.0°
C8	C7	C12	H12	179.5°	179.7°
C12	C7	C8	C9	1.4°	0.2°
C7	C12	C11	C10	1.9°	0.5°
C7	C12	C11	H12	180.0°	179.8°
C12	C7	C8	H8	178.6°	179.8°
C7	C12	C11	H11	178.1°	179.7°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	5.2°	0.0°
C9	C10	C11	C12	4.3°	0.3°
C10	C9	C8	H8	176.3°	179.9°
C9	C10	C11	H11	175.7°	180.0°
C10	C11	C12	H11	180.0°	179.7°
C11	C10	C9	H9	174.8°	180.0°
C10	C11	C12	H12	178.1°	179.7°
H1	C1	C2	H2	167.7°	177.7°
H2	C2	O2	HO2	63.2°	60.2°
H2	C2	C3	H3	168.8°	177.1°
H3	C3	O3	HO3	57.2°	60.1°
H3	C3	C4	H4	173.9°	177.2°
H4	C4	O4	HO4	57.9°	60.2°
H4	C4	C5	H5	176.6°	177.7°
H5	C5	C6	H61	68.9°	65.0°
H5	C5	C6	H62	51.1°	175.0°
H61	C6	O6	HO6	60.0°	60.0°
H62	C6	O6	HO6	60.0°	60.0°
H8	C8	C9	H9	3.7°	0.0°
H11	C11	C12	H12	1.9°	0.1°

Definition date:	2010-05-25
Last modified:	2020-07-17
Release status:	REL
Processing site:	PDBJ
Derived from:	3AI0