AQ3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
OXT	C	doub	1.21Å	1.25Å
O1	C	sing	1.34Å	1.26Å
C	CA	sing	1.51Å	1.48Å
O3	C31	sing	1.36Å	1.41Å
C2A	C21	sing	1.51Å	1.56Å
CA	N2	sing	1.47Å	1.44Å
CA	CB	sing	1.53Å	1.50Å
N2	C4A	sing	1.47Å	1.43Å
O	C2	sing	1.36Å	1.42Å
C31	C21	doub	1.39Å	1.39Å	Aromatic
C31	C41	sing	1.39Å	1.43Å	Aromatic
C21	N1	sing	1.32Å	1.33Å	Aromatic
N	CB	sing	1.47Å	1.44Å
N	C1	sing	1.40Å	1.46Å
C4A	C41	sing	1.51Å	1.54Å
C41	C51	doub	1.38Å	1.42Å	Aromatic
C2	C1	doub	1.39Å	1.37Å	Aromatic
C2	C3	sing	1.39Å	1.42Å	Aromatic
N1	C61	doub	1.32Å	1.31Å	Aromatic
C1	C6	sing	1.39Å	1.42Å	Aromatic
C3	C4	doub	1.38Å	1.41Å	Aromatic
C51	C61	sing	1.38Å	1.38Å	Aromatic
C51	C5A	sing	1.51Å	1.53Å
O4P	C5A	sing	1.43Å	1.46Å
O4P	P	sing	1.61Å	1.62Å
C6	C5	doub	1.38Å	1.39Å	Aromatic
O1P	P	doub	1.48Å	1.54Å
O3P	P	sing	1.61Å	1.53Å
C4	C5	sing	1.38Å	1.41Å	Aromatic
P	O2P	sing	1.61Å	1.52Å
O	H1	sing	0.97Å	0.95Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
N	H6	sing	0.97Å	1.00Å
O3P	H7	sing	0.97Å	0.95Å
O2P	H8	sing	0.97Å	0.95Å
C5A	H9	sing	1.09Å	1.10Å
C5A	H10	sing	1.09Å	1.10Å
C61	H11	sing	1.08Å	1.08Å
O3	H12	sing	0.97Å	0.95Å
C2A	H13	sing	1.09Å	1.10Å
C2A	H14	sing	1.09Å	1.10Å
C2A	H15	sing	1.09Å	1.10Å
C4A	H16	sing	1.09Å	1.10Å
C4A	H17	sing	1.09Å	1.10Å
N2	H18	sing	1.01Å	1.00Å
CA	H20	sing	1.09Å	1.10Å
O1	H21	sing	0.97Å	0.95Å
CB	H22	sing	1.09Å	1.10Å
CB	H23	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
OXT	C	O1	123.8°	120.0°
OXT	C	CA	117.8°	120.0°
O1	C	CA	118.3°	120.0°
C	O1	H21	109.5°	117.0°
C	CA	N2	109.9°	109.5°
C	CA	CB	116.0°	109.4°
C	CA	H20	102.4°	109.5°
O3	C31	C21	117.1°	120.5°
O3	C31	C41	123.1°	120.4°
C31	O3	H12	109.5°	113.9°
C2A	C21	C31	120.5°	119.6°
C2A	C21	N1	118.8°	119.7°
C21	C2A	H13	109.5°	109.5°
C21	C2A	H14	109.5°	109.4°
C21	C2A	H15	109.5°	109.5°
N2	CA	CB	120.5°	109.5°
CA	N2	C4A	115.1°	111.0°
CA	N2	H18	108.1°	111.0°
N2	CA	H20	102.7°	109.5°
CA	CB	N	116.5°	109.4°
CB	CA	H20	102.2°	109.4°
CA	CB	H22	107.7°	109.5°
CA	CB	H23	107.7°	109.5°
N2	C4A	C41	109.9°	109.5°
N2	C4A	H16	109.4°	109.5°
N2	C4A	H17	109.4°	109.5°
C4A	N2	H18	108.0°	111.0°
O	C2	C1	117.5°	120.1°
O	C2	C3	122.5°	120.0°
C2	O	H1	109.5°	113.9°
C21	C31	C41	119.8°	119.0°
C31	C21	N1	120.7°	120.7°
C31	C41	C4A	124.6°	120.8°
C31	C41	C51	115.8°	118.4°
C21	N1	C61	121.8°	121.8°
CB	N	C1	115.0°	120.0°
CB	N	H6	108.1°	120.0°
N	CB	H22	107.7°	109.4°
N	CB	H23	107.7°	109.5°
N	C1	C2	118.7°	120.1°
N	C1	C6	121.4°	120.1°
C1	N	H6	108.1°	120.0°
C4A	C41	C51	119.6°	120.8°
C41	C4A	H16	109.4°	109.5°
C41	C4A	H17	109.3°	109.5°
C41	C51	C61	120.5°	119.2°
C41	C51	C5A	120.6°	120.4°
C1	C2	C3	119.9°	119.8°
C2	C1	C6	119.9°	119.8°
C2	C3	C4	120.6°	120.0°
C2	C3	H2	119.7°	120.0°
N1	C61	C51	121.4°	120.9°
N1	C61	H11	119.3°	119.5°
C1	C6	C5	120.6°	120.0°
C1	C6	H5	119.7°	120.0°
C3	C4	C5	119.1°	120.2°
C4	C3	H2	119.7°	120.0°
C3	C4	H3	120.4°	119.9°
C61	C51	C5A	119.0°	120.4°
C51	C61	H11	119.3°	119.6°
C51	C5A	O4P	107.8°	109.4°
C51	C5A	H9	109.9°	109.4°
C51	C5A	H10	109.9°	109.5°
C5A	O4P	P	114.8°	123.0°
O4P	C5A	H9	109.9°	109.5°
O4P	C5A	H10	109.9°	109.5°
O4P	P	O1P	108.1°	109.5°
O4P	P	O3P	110.4°	109.5°
O4P	P	O2P	110.7°	109.5°
C6	C5	C4	119.9°	120.1°
C6	C5	H4	120.1°	119.9°
C5	C6	H5	119.7°	120.0°
O1P	P	O3P	108.8°	109.4°
O1P	P	O2P	109.2°	109.5°
O3P	P	O2P	109.7°	109.5°
P	O3P	H7	109.5°	114.0°
C5	C4	H3	120.4°	119.9°
C4	C5	H4	120.1°	120.0°
P	O2P	H8	109.5°	114.0°
H9	C5A	H10	109.5°	109.5°
H13	C2A	H14	109.5°	109.5°
H13	C2A	H15	109.4°	109.5°
H14	C2A	H15	109.5°	109.5°
H16	C4A	H17	109.5°	109.5°
H22	CB	H23	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OXT	C	O1	CA	176.4°	180.0°
OXT	C	CA	N2	16.1°	0.0°
OXT	C	CA	CB	157.0°	120.0°
OXT	C	CA	H20	92.6°	120.0°
OXT	C	O1	H21	0.0°	0.0°
O1	C	CA	N2	167.4°	180.0°
O1	C	CA	CB	26.4°	60.0°
O1	C	CA	H20	84.0°	59.9°
C	CA	N2	CB	138.9°	120.0°
C	CA	N2	H20	108.4°	120.1°
C	CA	CB	H20	110.5°	120.0°
C	CA	N2	C4A	148.5°	85.0°
C	CA	CB	N	59.6°	175.0°
C	CA	N2	H18	27.6°	151.0°
CA	C	O1	H21	176.4°	180.0°
C	CA	CB	H22	179.4°	55.0°
C	CA	CB	H23	61.5°	65.0°
O3	C31	C21	C2A	1.3°	0.8°
O3	C31	C21	C41	179.0°	179.2°
O3	C31	C21	N1	179.0°	180.0°
O3	C31	C41	C4A	0.9°	0.4°
O3	C31	C41	C51	179.8°	179.7°
C2A	C21	C31	N1	177.7°	179.2°
C2A	C21	C31	C41	179.7°	180.0°
C2A	C21	N1	C61	180.0°	179.8°
C21	C2A	H13	H14	120.0°	120.0°
C21	C2A	H13	H15	120.0°	120.0°
C21	C2A	H14	H15	120.0°	120.0°
N2	CA	CB	H20	112.9°	120.0°
CA	N2	C4A	H18	120.8°	124.0°
N2	CA	CB	N	77.0°	55.0°
CA	N2	C4A	C41	175.4°	180.0°
CA	N2	C4A	H16	55.3°	60.0°
CA	N2	C4A	H17	64.6°	60.0°
N2	CA	CB	H22	44.0°	65.0°
N2	CA	CB	H23	161.9°	175.0°
CB	CA	N2	C4A	9.5°	155.0°
CA	CB	N	H22	121.0°	120.0°
CA	CB	N	H23	121.0°	120.0°
CA	CB	N	C1	178.9°	180.0°
CA	CB	N	H6	60.2°	0.1°
CB	CA	N2	H18	111.3°	31.1°
CA	CB	H22	H23	116.8°	120.1°
N2	C4A	C41	C31	4.3°	90.0°
N2	C4A	C41	H16	120.1°	120.0°
N2	C4A	C41	H17	120.0°	120.0°
N2	C4A	C41	C51	176.9°	90.0°
N2	C4A	H16	H17	119.8°	120.0°
C4A	N2	CA	H20	103.1°	35.0°
O	C2	C1	N	2.4°	0.0°
O	C2	C1	C3	178.5°	179.7°
O	C2	C1	C6	179.0°	179.7°
O	C2	C3	C4	178.7°	179.9°
O	C2	C3	H2	1.3°	0.0°
C21	C31	C41	C4A	179.9°	179.5°
C21	C31	C41	C51	1.2°	0.6°
C31	C21	N1	C61	2.3°	0.5°
C21	C31	O3	H12	180.0°	90.0°
C31	C21	C2A	H13	177.7°	90.0°
C31	C21	C2A	H14	62.2°	150.0°
C31	C21	C2A	H15	57.8°	30.0°
C41	C31	C21	N1	2.0°	0.8°
C31	C41	C4A	C51	178.8°	179.9°
C31	C41	C51	C61	0.8°	0.1°
C31	C41	C51	C5A	179.1°	179.8°
C41	C31	O3	H12	1.0°	90.9°
C31	C41	C4A	H16	115.8°	30.0°
C31	C41	C4A	H17	124.3°	150.0°
C21	N1	C61	C51	1.8°	0.0°
C21	N1	C61	H11	178.2°	180.0°
N1	C21	C2A	H13	0.0°	90.8°
N1	C21	C2A	H14	120.0°	29.2°
N1	C21	C2A	H15	120.0°	149.2°
CB	N	C1	H6	120.8°	179.9°
CB	N	C1	C2	119.9°	180.0°
CB	N	C1	C6	58.7°	0.3°
N	CB	CA	H20	170.1°	65.0°
N	CB	H22	H23	116.8°	120.0°
N	C1	C2	C6	178.6°	179.7°
N	C1	C2	C3	179.1°	179.7°
N	C1	C6	C5	178.8°	179.8°
N	C1	C6	H5	1.2°	0.0°
C1	N	CB	H22	57.9°	60.0°
C1	N	CB	H23	60.0°	60.0°
C4A	C41	C51	C61	179.7°	180.0°
C4A	C41	C51	C5A	0.2°	0.2°
C41	C4A	H16	H17	119.8°	120.0°
C41	C4A	N2	H18	63.8°	56.0°
C41	C51	C61	N1	1.1°	0.2°
C41	C51	C61	C5A	179.9°	179.8°
C41	C51	C5A	O4P	58.7°	179.8°
C41	C51	C5A	H9	178.5°	59.8°
C41	C51	C5A	H10	61.0°	60.2°
C41	C51	C61	H11	178.9°	179.8°
C51	C41	C4A	H16	63.1°	149.9°
C51	C41	C4A	H17	56.8°	30.0°
C1	C2	C3	C4	0.2°	0.4°
C2	C1	C6	C5	0.2°	0.5°
C1	C2	O	H1	180.0°	90.0°
C1	C2	C3	H2	179.8°	179.7°
C2	C1	C6	H5	179.8°	179.7°
C2	C1	N	H6	0.9°	0.1°
C3	C2	C1	C6	0.5°	0.6°
C2	C3	C4	H2	180.0°	179.9°
C2	C3	C4	C5	0.3°	0.1°
C3	C2	O	H1	1.5°	89.7°
C2	C3	C4	H3	179.7°	180.0°
N1	C61	C51	H11	180.0°	180.0°
N1	C61	C51	C5A	178.8°	180.0°
C1	C6	C5	H5	180.0°	179.8°
C1	C6	C5	C4	0.2°	0.3°
C1	C6	C5	H4	179.8°	179.8°
C6	C1	N	H6	179.5°	179.8°
C3	C4	C5	C6	0.5°	0.1°
C3	C4	C5	H3	180.0°	179.9°
C3	C4	C5	H4	179.5°	180.0°
C61	C51	C5A	O4P	121.4°	0.0°
C61	C51	C5A	H9	1.6°	120.0°
C61	C51	C5A	H10	118.9°	120.0°
C51	C5A	O4P	H9	119.7°	119.9°
C51	C5A	O4P	H10	119.8°	120.0°
C51	C5A	O4P	P	120.3°	180.0°
C51	C5A	H9	H10	120.8°	120.0°
C5A	C51	C61	H11	1.2°	0.0°
C5A	O4P	P	O1P	175.1°	55.0°
C5A	O4P	P	O3P	66.1°	175.0°
C5A	O4P	P	O2P	55.6°	65.0°
O4P	C5A	H9	H10	120.8°	120.1°
O4P	P	O1P	O3P	119.9°	120.0°
O4P	P	O1P	O2P	120.5°	120.0°
O4P	P	O3P	O2P	122.3°	120.0°
O4P	P	O3P	H7	118.4°	180.0°
O4P	P	O2P	H8	118.8°	60.0°
P	O4P	C5A	H9	0.6°	60.1°
P	O4P	C5A	H10	119.9°	60.0°
C6	C5	C4	H4	180.0°	180.0°
C6	C5	C4	H3	179.5°	180.0°
O1P	P	O3P	O2P	119.3°	120.0°
O1P	P	O3P	H7	0.0°	60.1°
O1P	P	O2P	H8	0.0°	180.0°
O3P	P	O2P	H8	119.1°	60.0°
C5	C4	C3	H2	179.7°	180.0°
C4	C5	C6	H5	179.8°	179.9°
O2P	P	O3P	H7	119.3°	60.0°
H2	C3	C4	H3	0.2°	0.1°
H3	C4	C5	H4	0.5°	0.0°
H4	C5	C6	H5	0.2°	0.0°
H6	N	CB	H22	178.7°	120.1°
H6	N	CB	H23	60.8°	119.9°
H13	C2A	H14	H15	119.9°	120.0°
H16	C4A	N2	H18	176.1°	64.0°
H17	C4A	N2	H18	56.2°	176.0°
H18	N2	CA	H20	136.1°	88.9°
H20	CA	CB	H22	68.9°	175.0°
H20	CA	CB	H23	49.1°	55.0°

Release date:	2014-01-01
Definition date:	2013-05-20
Last modified:	2013-12-27
Release status:	REL
Processing site:	RCSB
Derived from:	4KKX