PX1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C0	doub	1.39Å	1.51Å
C1	C2	sing	1.49Å	1.39Å
C1	C11	sing	1.48Å	1.42Å
C0	O1	sing	1.35Å	1.24Å
O1	H4	sing	0.97Å	0.95Å
C2	N2	doub	1.31Å	1.32Å
C2	C3	sing	1.49Å	1.52Å
N2	H3	sing	0.97Å	1.00Å
C3	O3	doub	1.22Å	1.25Å
C3	C4	sing	1.40Å	1.43Å
C4	C12	doub	1.37Å	1.35Å
C4	C15	sing	1.51Å	1.51Å
O5	C12	sing	1.35Å	1.35Å
O5	C13	sing	1.36Å	1.38Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C6	C13	sing	1.39Å	1.38Å	Aromatic
C6	C16	sing	1.51Å	1.52Å
C7	C8	sing	1.39Å	1.40Å	Aromatic
C7	N7	sing	1.39Å	1.34Å
C8	C9	doub	1.39Å	1.37Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C0'	sing	1.47Å	1.51Å
C9	C14	sing	1.42Å	1.40Å	Aromatic
C0'	O1'	doub	1.21Å	1.24Å
N10	C11	doub	1.31Å	1.32Å
N10	C14	sing	1.35Å	1.38Å
C11	C12	sing	1.47Å	1.47Å
C13	C14	doub	1.40Å	1.40Å	Aromatic
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C15	H153	sing	1.09Å	1.10Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C16	H163	sing	1.09Å	1.10Å
N7	H7N1	sing	0.97Å	1.00Å
N7	H7N2	sing	0.97Å	1.00Å
C0'	OXT'	sing	1.35Å	74.48Å
C0	OXT	sing	1.35Å	78.91Å
OXT'	HXT'	sing	0.97Å	0.00Å
OXT	HXT	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C0	C1	C2	118.8°	123.0°
C0	C1	C11	121.6°	122.9°
C1	C0	O1	119.9°	120.0°
C1	C0	OXT	63.3°	120.0°
C2	C1	C11	119.6°	114.1°
C1	C2	N2	126.2°	122.1°
C1	C2	C3	120.4°	115.8°
C1	C11	N10	120.9°	122.3°
C1	C11	C12	118.1°	117.9°
C0	O1	H4	109.5°	117.0°
O1	C0	OXT	103.9°	120.0°
N2	C2	C3	113.3°	122.1°
C2	N2	H3	112.0°	120.1°
C2	C3	O3	117.5°	120.2°
C2	C3	C4	119.0°	119.7°
O3	C3	C4	123.4°	120.2°
C3	C4	C12	117.9°	122.0°
C3	C4	C15	120.7°	119.0°
C12	C4	C15	121.4°	119.0°
C4	C12	O5	116.6°	121.4°
C4	C12	C11	124.8°	120.6°
C4	C15	H151	109.5°	109.5°
C4	C15	H152	109.5°	109.4°
C4	C15	H153	109.5°	109.4°
C12	O5	C13	120.5°	116.3°
O5	C12	C11	118.5°	118.0°
O5	C13	C6	116.0°	119.7°
O5	C13	C14	119.0°	120.5°
C7	C6	C13	117.1°	120.4°
C7	C6	C16	122.5°	119.8°
C6	C7	C8	119.0°	120.5°
C6	C7	N7	121.0°	119.7°
C13	C6	C16	120.4°	119.8°
C6	C13	C14	125.1°	119.9°
C6	C16	H161	109.5°	109.5°
C6	C16	H162	109.5°	109.5°
C6	C16	H163	109.5°	109.5°
C8	C7	N7	120.0°	119.7°
C7	C8	C9	122.8°	119.7°
C7	C8	H8	118.6°	119.9°
C7	N7	H7N1	109.5°	120.0°
C7	N7	H7N2	109.5°	120.0°
C9	C8	H8	118.6°	120.3°
C8	C9	C0'	117.8°	120.3°
C8	C9	C14	119.5°	120.1°
C0'	C9	C14	122.7°	119.7°
C9	C0'	O1'	118.8°	120.0°
C9	C0'	OXT'	68.9°	120.0°
C9	C14	N10	121.3°	119.8°
C9	C14	C13	116.5°	119.3°
O1'	C0'	OXT'	103.0°	120.0°
C11	N10	C14	118.8°	119.2°
N10	C11	C12	121.0°	119.8°
N10	C14	C13	122.1°	120.9°
H151	C15	H152	109.5°	109.5°
H151	C15	H153	109.5°	109.5°
H152	C15	H153	109.5°	109.5°
H161	C16	H162	109.5°	109.4°
H161	C16	H163	109.5°	109.4°
H162	C16	H163	109.4°	109.5°
H7N1	N7	H7N2	109.5°	120.0°
C0'	OXT'	HXT'	90.0°	117.0°
C0	OXT	HXT	90.0°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C0	C1	C2	C11	179.3°	179.7°
C1	C0	O1	OXT	67.0°	180.0°
C1	C0	O1	H4	180.0°	180.0°
C0	C1	C2	N2	1.7°	36.4°
C0	C1	C2	C3	179.6°	143.5°
C0	C1	C11	N10	1.6°	33.5°
C0	C1	C11	C12	179.8°	147.5°
C1	C0	OXT	HXT	90.0°	180.0°
C2	C1	C0	O1	74.2°	0.0°
C1	C2	N2	C3	178.8°	179.9°
C1	C2	N2	H3	178.8°	180.0°
C1	C2	C3	O3	179.5°	158.3°
C1	C2	C3	C4	0.0°	21.7°
C2	C1	C11	N10	179.2°	146.7°
C2	C1	C11	C12	1.0°	32.2°
C2	C1	C0	OXT	165.4°	180.0°
C11	C1	C0	O1	106.6°	179.7°
C11	C1	C2	N2	179.0°	143.9°
C11	C1	C2	C3	0.3°	36.2°
C1	C11	C12	C4	1.4°	12.6°
C1	C11	C12	O5	179.3°	164.8°
C1	C11	N10	C12	178.2°	178.9°
C1	C11	N10	C14	177.7°	177.7°
C11	C1	C0	OXT	15.3°	0.3°
O1	C0	OXT	HXT	90.0°	0.0°
H4	O1	C0	OXT	113.0°	0.0°
N2	C2	C3	O3	0.6°	21.6°
N2	C2	C3	C4	178.8°	158.4°
C3	C2	N2	H3	0.0°	0.1°
C2	C3	O3	C4	179.4°	180.0°
C2	C3	C4	C12	0.3°	1.1°
C2	C3	C4	C15	179.1°	178.8°
O3	C3	C4	C12	179.1°	178.8°
O3	C3	C4	C15	0.3°	1.3°
C3	C4	C12	C15	178.8°	179.9°
C3	C4	C12	O5	179.0°	179.0°
C3	C4	C12	C11	1.1°	3.7°
C3	C4	C15	H151	180.0°	0.0°
C3	C4	C15	H152	60.0°	120.0°
C3	C4	C15	H153	60.0°	120.0°
C4	C12	O5	C11	178.1°	177.4°
C4	C12	O5	C13	177.7°	155.3°
C4	C12	C11	N10	179.6°	166.4°
C12	C4	C15	H151	1.2°	179.9°
C12	C4	C15	H152	121.2°	60.0°
C12	C4	C15	H153	118.8°	59.9°
C15	C4	C12	O5	2.2°	0.9°
C15	C4	C12	C11	179.9°	176.4°
C4	C15	H151	H152	120.0°	120.0°
C4	C15	H151	H153	120.0°	120.0°
C4	C15	H152	H153	120.0°	119.9°
C12	O5	C13	C6	177.7°	158.3°
O5	C12	C11	N10	2.5°	16.2°
C12	O5	C13	C14	3.1°	22.5°
O5	C13	C6	C7	177.1°	177.7°
O5	C13	C6	C14	179.2°	179.2°
O5	C13	C6	C16	1.1°	2.2°
O5	C13	C14	C9	176.8°	175.7°
O5	C13	C14	N10	0.0°	5.4°
C13	O5	C12	C11	4.3°	27.3°
C7	C6	C13	C16	178.2°	179.9°
C6	C7	C8	N7	178.1°	179.9°
C6	C7	C8	C9	3.0°	0.1°
C6	C7	C8	H8	177.0°	179.0°
C7	C6	C13	C14	2.1°	1.5°
C7	C6	C16	H161	89.0°	90.0°
C7	C6	C16	H162	151.0°	150.0°
C7	C6	C16	H163	31.0°	30.0°
C6	C7	N7	H7N1	180.0°	0.0°
C6	C7	N7	H7N2	60.0°	179.9°
C13	C6	C7	C8	0.7°	0.3°
C13	C6	C7	N7	178.8°	179.6°
C6	C13	C14	C9	2.4°	3.5°
C6	C13	C14	N10	179.1°	175.4°
C13	C6	C16	H161	89.1°	90.0°
C13	C6	C16	H162	30.9°	30.0°
C13	C6	C16	H163	150.9°	150.0°
C16	C6	C7	C8	177.5°	179.6°
C16	C6	C7	N7	0.6°	0.5°
C16	C6	C13	C14	179.7°	178.6°
C6	C16	H161	H162	120.0°	120.1°
C6	C16	H161	H163	120.0°	120.0°
C6	C16	H162	H163	120.0°	120.0°
C7	C8	C9	H8	180.0°	179.1°
C7	C8	C9	C0'	180.0°	179.2°
C7	C8	C9	C14	2.7°	2.0°
C8	C7	N7	H7N1	1.9°	180.0°
C8	C7	N7	H7N2	118.1°	0.0°
N7	C7	C8	C9	178.9°	179.8°
N7	C7	C8	H8	1.1°	1.1°
C7	N7	H7N1	H7N2	120.0°	180.0°
C8	C9	C0'	C14	177.3°	178.8°
C8	C9	C0'	O1'	77.0°	180.0°
C8	C9	C14	N10	176.8°	175.1°
C8	C9	C14	C13	0.0°	3.8°
C8	C9	C0'	OXT'	16.6°	0.0°
H8	C8	C9	C0'	0.0°	0.2°
H8	C8	C9	C14	177.3°	179.0°
C9	C0'	O1'	OXT'	72.9°	180.0°
C0'	C9	C14	N10	0.5°	3.7°
C0'	C9	C14	C13	177.2°	177.4°
C9	C0'	OXT'	HXT'	90.0°	179.9°
C14	C9	C0'	O1'	100.3°	1.2°
C9	C14	N10	C11	178.3°	172.3°
C9	C14	N10	C13	176.6°	178.9°
C14	C9	C0'	OXT'	166.1°	178.8°
O1'	C0'	OXT'	HXT'	90.0°	0.1°
C11	N10	C14	C13	1.8°	6.6°
C14	N10	C11	C12	0.5°	1.2°
H151	C15	H152	H153	120.0°	120.0°
H161	C16	H162	H163	120.0°	119.9°

Definition date:	2003-09-10
Last modified:	2024-06-28
Release status:	REL
Processing site:	EBI
Derived from:	1UNJ