Q81

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C9	sing	1.43Å	1.42Å
C9	C8	sing	1.53Å	1.51Å
O2	C8	sing	1.43Å	1.46Å
C5	C6	sing	1.53Å	1.52Å
C5	N1	sing	1.46Å	1.46Å
C8	C7	sing	1.53Å	1.52Å
C6	O1	sing	1.43Å	1.44Å
C6	C7	sing	1.53Å	1.52Å
O4	C10	doub	1.22Å	1.23Å
N1	C4	sing	1.36Å	1.38Å
N2	C10	sing	1.34Å	1.37Å
N2	C4	sing	1.37Å	1.36Å
C10	N3	sing	1.34Å	1.37Å
C4	C3	doub	1.41Å	1.41Å
N3	C11	sing	1.35Å	1.38Å
C3	C11	sing	1.47Å	1.45Å
C3	N	sing	1.34Å	1.39Å
C11	O5	doub	1.22Å	1.23Å
N	C2	doub	1.31Å	1.29Å
C	C1	sing	1.51Å	1.50Å
C2	C1	sing	1.41Å	1.47Å
N1	H1	sing	0.97Å	1.00Å
C2	H2	sing	1.08Å	1.08Å
O2	H4	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C7	H14	sing	1.09Å	1.10Å
C8	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å
N3	H18	sing	0.97Å	1.00Å
O1	H19	sing	0.97Å	0.95Å
O3	H20	sing	0.97Å	0.95Å
C1	O6	doub	1.22Å	1.43Å
N2	H3	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C9	C8	111.7°	109.5°
O3	C9	H16	108.9°	109.5°
O3	C9	H17	108.9°	109.5°
C9	O3	H20	109.5°	114.0°
C9	C8	O2	110.8°	109.5°
C9	C8	C7	110.7°	109.5°
C9	C8	H15	108.0°	109.5°
C8	C9	H16	108.9°	109.4°
C8	C9	H17	108.9°	109.5°
O2	C8	C7	110.8°	109.5°
C8	O2	H4	109.5°	114.0°
O2	C8	H15	108.7°	109.5°
C6	C5	N1	115.8°	109.5°
C5	C6	O1	109.6°	109.5°
C5	C6	C7	110.9°	109.4°
C6	C5	H5	107.9°	109.5°
C6	C5	H6	107.9°	109.5°
C5	C6	H7	107.9°	109.5°
C5	N1	C4	120.7°	120.0°
C5	N1	H1	106.6°	120.0°
N1	C5	H5	107.8°	109.5°
N1	C5	H6	107.9°	109.4°
C8	C7	C6	114.9°	109.4°
C8	C7	H13	108.1°	109.5°
C8	C7	H14	108.1°	109.4°
C7	C8	H15	107.8°	109.4°
O1	C6	C7	111.4°	109.5°
O1	C6	H7	109.1°	109.5°
C6	O1	H19	109.5°	114.0°
C7	C6	H7	107.9°	109.4°
C6	C7	H13	108.1°	109.5°
C6	C7	H14	108.1°	109.5°
O4	C10	N2	122.0°	118.7°
O4	C10	N3	121.6°	118.8°
N1	C4	N2	120.1°	120.6°
N1	C4	C3	121.5°	120.6°
C4	N1	H1	106.6°	119.9°
C10	N2	C4	123.4°	121.4°
N2	C10	N3	116.3°	122.5°
C10	N2	H3	118.3°	119.4°
N2	C4	C3	118.4°	118.8°
C4	N2	H3	118.3°	119.3°
C10	N3	C11	126.9°	120.9°
C10	N3	H18	116.5°	119.5°
C4	C3	C11	121.4°	117.8°
C4	C3	N	113.5°	121.1°
N3	C11	C3	113.5°	118.6°
N3	C11	O5	119.8°	120.7°
C11	N3	H18	116.6°	119.6°
C11	C3	N	125.0°	121.1°
C3	C11	O5	126.7°	120.7°
C3	N	C2	120.4°	120.0°
N	C2	C1	113.7°	120.0°
N	C2	H2	123.1°	120.0°
C	C1	C2	115.4°	120.0°
C1	C	H8	109.5°	109.4°
C1	C	H9	109.5°	109.5°
C1	C	H10	109.5°	109.5°
C	C1	O6	111.0°	119.9°
C1	C2	H2	123.1°	120.0°
C2	C1	O6	131.3°	120.0°
H5	C5	H6	109.5°	109.5°
H8	C	H9	109.5°	109.4°
H8	C	H10	109.5°	109.5°
H9	C	H10	109.4°	109.5°
H13	C7	H14	109.5°	109.5°
H16	C9	H17	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C9	C8	H16	120.4°	120.0°
O3	C9	C8	H17	120.3°	120.1°
O3	C9	C8	O2	69.6°	65.0°
O3	C9	C8	C7	167.2°	175.0°
O3	C9	C8	H15	49.3°	55.0°
O3	C9	H16	H17	119.0°	120.1°
C9	C8	O2	C7	123.3°	120.0°
C9	C8	O2	H15	118.4°	120.0°
C9	C8	C7	H15	117.9°	120.0°
C9	C8	C7	C6	54.9°	175.0°
C9	C8	O2	H4	180.0°	60.0°
C9	C8	C7	H13	65.9°	55.0°
C9	C8	C7	H14	175.7°	65.0°
C8	C9	H16	H17	119.0°	120.0°
C8	C9	O3	H20	180.0°	180.0°
O2	C8	C7	H15	118.8°	120.0°
O2	C8	C7	C6	68.4°	65.0°
O2	C8	C7	H13	170.8°	175.0°
O2	C8	C7	H14	52.4°	55.0°
O2	C8	C9	H16	50.8°	175.0°
O2	C8	C9	H17	170.1°	55.1°
C6	C5	N1	H5	120.9°	120.0°
C6	C5	N1	H6	120.9°	120.0°
C5	C6	C7	C8	81.6°	175.0°
C5	C6	O1	C7	123.0°	120.0°
C5	C6	O1	H7	117.9°	120.1°
C5	C6	C7	H7	118.0°	120.0°
C6	C5	N1	C4	106.5°	180.0°
C6	C5	N1	H1	131.9°	0.2°
C6	C5	H5	H6	117.1°	120.1°
C5	C6	C7	H13	157.6°	55.0°
C5	C6	C7	H14	39.2°	65.1°
C5	C6	O1	H19	180.0°	59.9°
N1	C5	C6	O1	52.0°	60.0°
N1	C5	C6	C7	71.4°	180.0°
C5	N1	C4	H1	121.6°	179.8°
C5	N1	C4	N2	7.3°	0.3°
C5	N1	C4	C3	170.6°	179.8°
N1	C5	H5	H6	117.1°	119.9°
N1	C5	C6	H7	170.6°	60.0°
C8	C7	C6	O1	156.1°	65.0°
C8	C7	C6	H13	120.8°	120.0°
C8	C7	C6	H14	120.8°	119.9°
C7	C8	O2	H4	56.8°	60.0°
C8	C7	C6	H7	36.4°	55.0°
C8	C7	H13	H14	117.5°	120.0°
C7	C8	C9	H16	72.5°	55.0°
C7	C8	C9	H17	46.8°	64.9°
O1	C6	C7	H7	119.7°	120.0°
O1	C6	C5	H5	172.8°	180.0°
O1	C6	C5	H6	69.0°	60.0°
O1	C6	C7	H13	35.3°	175.0°
O1	C6	C7	H14	83.1°	55.0°
C7	C6	C5	H5	49.5°	60.0°
C7	C6	C5	H6	167.7°	60.0°
C6	C7	H13	H14	117.5°	120.1°
C6	C7	C8	H15	172.8°	55.1°
C7	C6	O1	H19	57.0°	60.1°
O4	C10	N2	N3	179.9°	179.4°
O4	C10	N2	C4	179.3°	179.7°
O4	C10	N3	C11	177.7°	180.0°
O4	C10	N3	H18	2.3°	0.6°
O4	C10	N2	H3	0.7°	0.7°
N1	C4	N2	C10	175.5°	179.9°
N1	C4	N2	C3	178.1°	179.9°
N1	C4	C3	C11	173.7°	180.0°
N1	C4	C3	N	1.6°	0.3°
C4	N1	C5	H5	14.4°	60.0°
C4	N1	C5	H6	132.5°	60.0°
N1	C4	N2	H3	4.5°	0.3°
C10	N2	C4	H3	180.0°	179.6°
C10	N2	C4	C3	2.6°	0.1°
N2	C10	N3	C11	2.2°	0.6°
N2	C10	N3	H18	177.8°	180.0°
C4	N2	C10	N3	0.6°	0.4°
N2	C4	C3	C11	4.4°	0.1°
N2	C4	C3	N	179.6°	179.7°
N2	C4	N1	H1	128.9°	180.0°
C10	N3	C11	H18	180.0°	179.4°
C10	N3	C11	C3	0.5°	0.5°
C10	N3	C11	O5	177.0°	179.4°
N3	C10	N2	H3	179.5°	180.0°
C4	C3	C11	N3	2.9°	0.3°
C4	C3	C11	N	174.7°	179.7°
C4	C3	C11	O5	173.4°	179.7°
C4	C3	N	C2	175.0°	132.0°
C3	C4	N1	H1	49.1°	0.0°
C3	C4	N2	H3	177.4°	179.7°
N3	C11	C3	O5	176.3°	180.0°
N3	C11	C3	N	177.6°	179.9°
C11	C3	N	C2	0.1°	48.4°
C3	C11	N3	H18	179.6°	180.0°
N	C3	C11	O5	1.3°	0.0°
C3	N	C2	C1	179.5°	175.2°
C3	N	C2	H2	0.5°	4.8°
O5	C11	N3	H18	3.0°	0.0°
N	C2	C1	C	16.7°	180.0°
N	C2	C1	H2	180.0°	180.0°
N	C2	C1	O6	177.6°	0.0°
C	C1	C2	O6	160.9°	180.0°
C	C1	C2	H2	163.3°	0.0°
C1	C	H8	H9	120.0°	120.0°
C1	C	H8	H10	120.0°	120.0°
C1	C	H9	H10	120.0°	120.1°
C2	C1	C	H8	164.8°	0.0°
C2	C1	C	H9	44.7°	120.0°
C2	C1	C	H10	75.2°	120.0°
H1	N1	C5	H5	107.2°	120.3°
H1	N1	C5	H6	11.0°	119.8°
H2	C2	C1	O6	2.4°	180.0°
H4	O2	C8	H15	61.5°	180.0°
H5	C5	C6	H7	68.5°	59.9°
H6	C5	C6	H7	49.7°	180.0°
H7	C6	C7	H13	84.4°	65.0°
H7	C6	C7	H14	157.2°	175.0°
H7	C6	O1	H19	62.0°	180.0°
H8	C	H9	H10	120.0°	120.0°
H8	C	C1	O6	0.0°	180.0°
H9	C	C1	O6	120.0°	60.0°
H10	C	C1	O6	120.0°	60.0°
H13	C7	C8	H15	52.0°	65.0°
H14	C7	C8	H15	66.4°	175.0°
H15	C8	C9	H16	169.7°	65.0°
H15	C8	C9	H17	71.0°	175.1°
H16	C9	O3	H20	59.6°	60.1°
H17	C9	O3	H20	59.7°	60.0°

Release date:	2020-02-19
Definition date:	2019-10-02
Last modified:	2020-02-14
Release status:	REL
Processing site:	RCSB
Derived from:	6PUL