Q84

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	1.52Å
O1	C7	sing	1.43Å	1.44Å
C5	C6	sing	1.53Å	1.51Å
C5	N1	sing	1.47Å	1.46Å
C6	C7	sing	1.53Å	1.51Å
C8	C7	sing	1.53Å	1.52Å
C8	O2	sing	1.43Å	1.42Å
N1	C4	sing	1.36Å	1.38Å
N2	C10	sing	1.34Å	1.38Å
N2	C4	sing	1.37Å	1.36Å
O4	C10	doub	1.22Å	1.23Å
C10	N3	sing	1.34Å	1.37Å
C4	C3	doub	1.41Å	1.39Å
N3	C11	sing	1.35Å	1.39Å
C3	N	sing	1.34Å	1.40Å
C3	C11	sing	1.47Å	1.43Å
N	C2	doub	1.31Å	1.28Å
C	C1	sing	1.51Å	1.51Å
C11	O5	doub	1.22Å	1.23Å
C2	C1	sing	1.41Å	1.46Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C2	H6	sing	1.08Å	1.08Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
N1	H16	sing	0.97Å	1.00Å
N3	H17	sing	0.97Å	1.00Å
O1	H18	sing	0.97Å	0.95Å
O2	H19	sing	0.97Å	0.95Å
O3	H20	sing	0.97Å	0.95Å
C1	O6	doub	1.21Å	1.42Å
N2	H4	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C9	C8	112.3°	109.5°
O3	C9	H14	108.8°	109.5°
O3	C9	H15	108.8°	109.5°
C9	O3	H20	109.5°	114.0°
C9	C8	C7	111.4°	109.5°
C9	C8	O2	109.9°	109.5°
C9	C8	H13	108.4°	109.5°
C8	C9	H14	108.8°	109.5°
C8	C9	H15	108.7°	109.5°
O1	C7	C6	111.2°	109.5°
O1	C7	C8	110.4°	109.5°
O1	C7	H12	108.2°	109.5°
C7	O1	H18	109.5°	114.0°
C6	C5	N1	115.2°	109.5°
C5	C6	C7	112.1°	109.5°
C6	C5	H8	108.0°	109.5°
C6	C5	H9	108.0°	109.4°
C5	C6	H10	108.8°	109.5°
C5	C6	H11	108.8°	109.5°
C5	N1	C4	120.1°	120.0°
N1	C5	H8	108.0°	109.5°
N1	C5	H9	108.0°	109.5°
C5	N1	H16	106.8°	120.0°
C6	C7	C8	112.4°	109.5°
C7	C6	H10	108.8°	109.5°
C7	C6	H11	108.8°	109.4°
C6	C7	H12	107.3°	109.4°
C7	C8	O2	109.0°	109.5°
C8	C7	H12	107.1°	109.5°
C7	C8	H13	108.4°	109.5°
O2	C8	H13	109.8°	109.4°
C8	O2	H19	109.5°	114.0°
N1	C4	N2	120.4°	120.6°
N1	C4	C3	121.3°	120.5°
C4	N1	H16	106.7°	120.0°
C10	N2	C4	123.5°	121.3°
N2	C10	O4	122.2°	118.7°
N2	C10	N3	115.8°	122.5°
C10	N2	H4	118.3°	119.4°
N2	C4	C3	118.3°	118.9°
C4	N2	H4	118.3°	119.3°
O4	C10	N3	121.9°	118.8°
C10	N3	C11	126.5°	120.9°
C10	N3	H17	116.8°	119.6°
C4	C3	N	111.3°	121.1°
C4	C3	C11	122.0°	117.8°
N3	C11	C3	113.8°	118.6°
N3	C11	O5	120.7°	120.7°
C11	N3	H17	116.7°	119.6°
N	C3	C11	126.1°	121.0°
C3	N	C2	120.8°	120.0°
C3	C11	O5	125.6°	120.7°
N	C2	C1	117.2°	119.9°
N	C2	H6	121.4°	120.0°
C	C1	C2	119.7°	120.0°
C1	C	H1	109.5°	109.5°
C1	C	H2	109.4°	109.5°
C1	C	H3	109.5°	109.4°
C	C1	O6	114.4°	120.0°
C1	C2	H6	121.4°	120.0°
C2	C1	O6	123.5°	120.1°
H1	C	H2	109.5°	109.5°
H1	C	H3	109.4°	109.4°
H2	C	H3	109.5°	109.4°
H8	C5	H9	109.5°	109.5°
H10	C6	H11	109.4°	109.4°
H14	C9	H15	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C9	C8	H14	120.4°	120.0°
O3	C9	C8	H15	120.4°	120.1°
O3	C9	C8	C7	179.8°	175.0°
O3	C9	C8	O2	59.4°	65.0°
O3	C9	C8	H13	60.6°	54.9°
O3	C9	H14	H15	118.7°	120.0°
C9	C8	C7	O1	60.1°	60.0°
C9	C8	C7	C6	64.7°	180.0°
C9	C8	C7	O2	121.4°	120.0°
C9	C8	C7	H13	119.2°	120.0°
C9	C8	O2	H13	119.1°	120.0°
C9	C8	C7	H12	177.7°	60.0°
C8	C9	H14	H15	118.7°	120.0°
C9	C8	O2	H19	180.0°	60.0°
C8	C9	O3	H20	180.0°	180.0°
O1	C7	C6	C5	35.9°	65.0°
O1	C7	C6	C8	124.3°	120.0°
O1	C7	C6	H12	118.2°	120.0°
O1	C7	C8	H12	117.7°	120.0°
O1	C7	C8	O2	61.4°	NaN°
O1	C7	C6	H10	156.3°	175.0°
O1	C7	C6	H11	84.6°	55.0°
O1	C7	C8	H13	179.2°	60.0°
C6	C5	N1	H8	120.8°	120.0°
C6	C5	N1	H9	120.8°	120.0°
C5	C6	C7	H10	120.4°	120.0°
C5	C6	C7	H11	120.4°	120.0°
C5	C6	C7	C8	160.2°	175.0°
C6	C5	N1	C4	100.6°	180.0°
C6	C5	H8	H9	117.4°	120.0°
C5	C6	H10	H11	118.8°	120.0°
C5	C6	C7	H12	82.3°	55.0°
C6	C5	N1	H16	137.9°	0.0°
N1	C5	C6	C7	84.7°	180.0°
C5	N1	C4	H16	121.5°	179.9°
C5	N1	C4	N2	12.3°	0.0°
C5	N1	C4	C3	167.5°	180.0°
N1	C5	H8	H9	117.4°	120.0°
N1	C5	C6	H10	35.7°	60.0°
N1	C5	C6	H11	154.9°	60.0°
C6	C7	C8	H12	117.6°	120.0°
C6	C7	C8	O2	173.9°	59.9°
C7	C6	C5	H8	36.1°	60.0°
C7	C6	C5	H9	154.5°	60.0°
C7	C6	H10	H11	118.8°	119.9°
C6	C7	C8	H13	54.5°	60.0°
C6	C7	O1	H18	180.0°	60.0°
C7	C8	O2	H13	118.5°	120.0°
C8	C7	C6	H10	79.4°	54.9°
C8	C7	C6	H11	39.8°	65.0°
C7	C8	C9	H14	59.8°	55.0°
C7	C8	C9	H15	59.3°	65.0°
C8	C7	O1	H18	54.6°	60.1°
C7	C8	O2	H19	57.7°	60.1°
O2	C8	C7	H12	56.3°	60.0°
O2	C8	C9	H14	61.1°	175.0°
O2	C8	C9	H15	179.8°	55.1°
N1	C4	N2	C10	177.1°	180.0°
N1	C4	N2	C3	179.8°	179.9°
N1	C4	C3	N	3.0°	0.1°
N1	C4	C3	C11	175.3°	180.0°
C4	N1	C5	H8	20.2°	60.1°
C4	N1	C5	H9	138.5°	60.0°
N1	C4	N2	H4	2.9°	0.0°
C10	N2	C4	H4	180.0°	180.0°
N2	C10	O4	N3	177.0°	179.8°
C10	N2	C4	C3	2.7°	0.0°
N2	C10	N3	C11	2.8°	0.1°
N2	C10	N3	H17	177.2°	179.9°
C4	N2	C10	O4	176.4°	179.7°
C4	N2	C10	N3	0.8°	0.0°
N2	C4	C3	N	176.8°	180.0°
N2	C4	C3	C11	4.5°	0.0°
N2	C4	N1	H16	133.8°	180.0°
O4	C10	N3	C11	174.4°	179.7°
O4	C10	N3	H17	5.6°	0.3°
O4	C10	N2	H4	3.6°	0.3°
C10	N3	C11	H17	180.0°	180.0°
C10	N3	C11	C3	1.1°	0.0°
C10	N3	C11	O5	179.4°	180.0°
N3	C10	N2	H4	179.2°	180.0°
C4	C3	C11	N3	2.7°	0.0°
C4	C3	N	C11	171.9°	180.0°
C4	C3	N	C2	169.3°	132.2°
C4	C3	C11	O5	175.5°	179.9°
C3	C4	N1	H16	46.0°	0.1°
C3	C4	N2	H4	177.3°	180.0°
N3	C11	C3	N	173.7°	180.0°
N3	C11	C3	O5	178.2°	180.0°
N	C3	C11	O5	4.4°	0.0°
C3	N	C2	C1	179.4°	174.7°
C3	N	C2	H6	0.6°	5.3°
C11	C3	N	C2	2.6°	47.9°
C3	C11	N3	H17	178.9°	180.0°
N	C2	C1	C	19.8°	180.0°
N	C2	C1	H6	180.0°	180.0°
N	C2	C1	O6	178.6°	0.0°
C	C1	C2	O6	161.6°	180.0°
C1	C	H1	H2	120.0°	120.1°
C1	C	H1	H3	120.0°	119.9°
C1	C	H2	H3	120.0°	120.0°
C	C1	C2	H6	160.2°	0.0°
O5	C11	N3	H17	0.6°	0.0°
C2	C1	C	H1	163.2°	90.0°
C2	C1	C	H2	43.2°	30.1°
C2	C1	C	H3	76.8°	150.0°
H1	C	H2	H3	120.0°	120.0°
H1	C	C1	O6	0.0°	89.9°
H2	C	C1	O6	120.0°	150.0°
H3	C	C1	O6	120.0°	30.0°
H6	C2	C1	O6	1.4°	180.0°
H8	C5	C6	H10	156.5°	60.0°
H8	C5	C6	H11	84.3°	180.0°
H8	C5	N1	H16	101.3°	120.0°
H9	C5	C6	H10	85.1°	179.9°
H9	C5	C6	H11	34.1°	60.0°
H9	C5	N1	H16	17.1°	119.9°
H10	C6	C7	H12	38.1°	65.1°
H11	C6	C7	H12	157.3°	175.0°
H12	C7	C8	H13	63.1°	180.0°
H12	C7	O1	H18	62.4°	179.9°
H13	C8	C9	H14	178.9°	65.0°
H13	C8	C9	H15	59.8°	175.0°
H13	C8	O2	H19	60.9°	179.9°
H14	C9	O3	H20	59.6°	60.0°
H15	C9	O3	H20	59.6°	60.0°

Release date:	2020-02-19
Definition date:	2019-10-02
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	6PUM