82U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CZ3	C8	sing	1.53Å	1.51Å
C8	CZ2	sing	1.53Å	1.52Å
CZ2	C6	sing	1.53Å	1.52Å
C6	N	sing	1.47Å	1.45Å
O4	C17	doub	1.21Å	1.29Å
N	CA	sing	1.40Å	1.44Å
CB	CA	doub	1.38Å	1.39Å	Aromatic
CB	CG	sing	1.40Å	1.39Å	Aromatic
C17	CG	sing	1.47Å	1.50Å
C17	O5	sing	1.35Å	1.24Å
CA	C	sing	1.40Å	1.38Å	Aromatic
CG	CD2	doub	1.40Å	1.39Å	Aromatic
C	O	sing	1.36Å	1.37Å
C	C1	doub	1.39Å	1.38Å	Aromatic
CD2	C1	sing	1.38Å	1.39Å	Aromatic
O	C11	sing	1.36Å	1.37Å
C1	S1	sing	1.76Å	1.74Å
C11	C16	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.39Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C15	C14	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
S1	O1	doub	1.42Å	1.43Å
S1	O2	doub	1.42Å	1.43Å
S1	NE1	sing	1.66Å	1.70Å
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
N	H7	sing	0.97Å	1.00Å
CB	H8	sing	1.08Å	1.08Å
CD2	H9	sing	1.08Å	1.08Å
NE1	H10	sing	0.97Å	1.00Å
NE1	H11	sing	0.97Å	1.00Å
CZ2	H12	sing	1.09Å	1.10Å
CZ2	H13	sing	1.09Å	1.10Å
CZ3	H14	sing	1.09Å	1.10Å
CZ3	H15	sing	1.09Å	1.10Å
CZ3	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.08Å	1.08Å
C14	H18	sing	1.08Å	1.08Å
C16	H19	sing	1.08Å	1.08Å
O5	H20	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CZ3	C8	CZ2	110.9°	109.5°
CZ3	C8	H3	109.1°	109.5°
CZ3	C8	H4	109.1°	109.5°
C8	CZ3	H14	109.5°	109.4°
C8	CZ3	H15	109.5°	109.5°
C8	CZ3	H16	109.5°	109.5°
C8	CZ2	C6	110.8°	109.5°
CZ2	C8	H3	109.1°	109.5°
CZ2	C8	H4	109.1°	109.4°
C8	CZ2	H12	109.1°	109.5°
C8	CZ2	H13	109.2°	109.5°
CZ2	C6	N	112.6°	109.5°
CZ2	C6	H1	108.7°	109.5°
CZ2	C6	H2	108.7°	109.5°
C6	CZ2	H12	109.1°	109.5°
C6	CZ2	H13	109.1°	109.5°
C6	N	CA	121.0°	120.0°
N	C6	H1	108.7°	109.5°
N	C6	H2	108.7°	109.5°
C6	N	H7	106.5°	120.0°
O4	C17	CG	119.2°	120.0°
O4	C17	O5	121.7°	120.0°
N	CA	CB	120.8°	120.0°
N	CA	C	119.2°	120.0°
CA	N	H7	106.5°	120.0°
CA	CB	CG	120.0°	119.8°
CB	CA	C	120.0°	120.0°
CA	CB	H8	120.0°	120.1°
CB	CG	C17	120.3°	120.1°
CB	CG	CD2	119.9°	119.9°
CG	CB	H8	120.0°	120.1°
CG	C17	O5	119.1°	120.0°
C17	CG	CD2	119.8°	120.1°
C17	O5	H20	109.5°	117.0°
CA	C	O	120.0°	119.9°
CA	C	C1	120.2°	120.1°
CG	CD2	C1	119.9°	120.0°
CG	CD2	H9	120.1°	120.0°
O	C	C1	119.9°	120.0°
C	O	C11	119.6°	118.0°
C	C1	CD2	120.1°	120.2°
C	C1	S1	119.6°	119.9°
CD2	C1	S1	120.3°	119.9°
C1	CD2	H9	120.1°	120.0°
O	C11	C16	120.2°	120.1°
O	C11	C12	119.9°	120.0°
C1	S1	O1	109.2°	106.4°
C1	S1	O2	109.4°	106.4°
C1	S1	NE1	109.5°	107.2°
C16	C11	C12	119.9°	119.9°
C11	C16	C15	120.1°	119.9°
C11	C16	H19	120.0°	120.0°
C11	C12	C13	120.0°	120.0°
C11	C12	H17	120.0°	120.0°
C16	C15	C14	120.0°	120.1°
C16	C15	H6	120.0°	120.0°
C15	C16	H19	119.9°	120.0°
C12	C13	C14	120.1°	120.1°
C12	C13	H5	119.9°	119.9°
C13	C12	H17	120.0°	120.0°
C15	C14	C13	119.9°	120.1°
C14	C15	H6	120.0°	120.0°
C15	C14	H18	120.0°	119.9°
C14	C13	H5	120.0°	120.0°
C13	C14	H18	120.0°	119.9°
O1	S1	O2	109.2°	123.2°
O1	S1	NE1	109.9°	106.4°
O2	S1	NE1	109.5°	106.4°
S1	NE1	H10	109.5°	120.0°
S1	NE1	H11	109.5°	120.0°
H1	C6	H2	109.5°	109.5°
H3	C8	H4	109.5°	109.4°
H10	NE1	H11	109.5°	120.0°
H12	CZ2	H13	109.4°	109.5°
H14	CZ3	H15	109.5°	109.5°
H14	CZ3	H16	109.4°	109.5°
H15	CZ3	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CZ3	C8	CZ2	H3	120.2°	120.0°
CZ3	C8	CZ2	H4	120.2°	120.0°
CZ3	C8	CZ2	C6	175.2°	180.0°
CZ3	C8	H3	H4	119.3°	120.0°
CZ3	C8	CZ2	H12	55.0°	60.0°
CZ3	C8	CZ2	H13	64.6°	60.0°
C8	CZ3	H14	H15	120.0°	120.0°
C8	CZ3	H14	H16	120.0°	120.0°
C8	CZ3	H15	H16	120.0°	120.1°
C8	CZ2	C6	H12	120.2°	120.0°
C8	CZ2	C6	H13	120.2°	120.0°
C8	CZ2	C6	N	70.8°	180.0°
C8	CZ2	C6	H1	49.7°	60.0°
C8	CZ2	C6	H2	168.7°	60.0°
CZ2	C8	H3	H4	119.3°	120.0°
C8	CZ2	H12	H13	119.4°	120.0°
CZ2	C8	CZ3	H14	180.0°	60.0°
CZ2	C8	CZ3	H15	60.0°	60.0°
CZ2	C8	CZ3	H16	60.0°	180.0°
CZ2	C6	N	H1	120.5°	120.0°
CZ2	C6	N	H2	120.5°	120.0°
CZ2	C6	N	CA	122.0°	180.0°
CZ2	C6	H1	H2	118.6°	120.0°
C6	CZ2	C8	H3	64.6°	60.0°
C6	CZ2	C8	H4	54.9°	60.0°
CZ2	C6	N	H7	116.4°	0.0°
C6	CZ2	H12	H13	119.4°	120.0°
C6	N	CA	H7	121.6°	180.0°
C6	N	CA	CB	3.0°	0.3°
C6	N	CA	C	176.9°	180.0°
N	C6	H1	H2	118.6°	120.0°
N	C6	CZ2	H12	169.0°	60.0°
N	C6	CZ2	H13	49.4°	60.0°
O4	C17	CG	CB	21.3°	180.0°
O4	C17	CG	O5	179.7°	180.0°
O4	C17	CG	CD2	158.9°	0.0°
O4	C17	O5	H20	0.0°	0.0°
N	CA	CB	C	179.9°	179.7°
N	CA	CB	CG	179.8°	180.0°
N	CA	C	O	0.0°	0.0°
N	CA	C	C1	179.6°	180.0°
CA	N	C6	H1	1.5°	60.0°
CA	N	C6	H2	117.6°	60.0°
N	CA	CB	H8	0.2°	0.0°
CA	CB	CG	H8	180.0°	180.0°
CA	CB	CG	C17	179.9°	180.0°
CA	CB	CG	CD2	0.1°	0.0°
CB	CA	C	O	179.9°	179.7°
CB	CA	C	C1	0.3°	0.3°
CB	CA	N	H7	118.6°	179.7°
CB	CG	C17	CD2	179.7°	180.0°
CB	CG	C17	O5	158.4°	0.0°
CG	CB	CA	C	0.0°	0.3°
CB	CG	CD2	C1	0.5°	0.2°
CB	CG	CD2	H9	179.5°	180.0°
C17	CG	CD2	C1	179.8°	179.7°
C17	CG	CB	H8	0.1°	0.0°
C17	CG	CD2	H9	0.2°	0.0°
CG	C17	O5	H20	179.7°	180.0°
O5	C17	CG	CD2	21.4°	180.0°
CA	C	O	C1	179.6°	180.0°
CA	C	C1	CD2	0.6°	0.0°
CA	C	O	C11	78.5°	90.0°
CA	C	C1	S1	179.8°	180.0°
C	CA	N	H7	61.5°	0.0°
C	CA	CB	H8	179.9°	179.7°
CG	CD2	C1	C	0.7°	0.2°
CG	CD2	C1	H9	180.0°	179.7°
CG	CD2	C1	S1	179.7°	179.7°
CD2	CG	CB	H8	179.8°	180.0°
O	C	C1	CD2	179.8°	180.0°
O	C	C1	S1	0.3°	0.0°
C	O	C11	C16	13.2°	180.0°
C	O	C11	C12	167.0°	0.7°
C	C1	CD2	S1	179.5°	180.0°
C1	C	O	C11	102.0°	89.9°
C	C1	S1	O1	51.5°	178.6°
C	C1	S1	O2	171.1°	48.5°
C	C1	S1	NE1	68.9°	65.0°
C	C1	CD2	H9	179.3°	180.0°
CD2	C1	S1	O1	128.9°	1.5°
CD2	C1	S1	O2	9.4°	131.4°
CD2	C1	S1	NE1	110.6°	115.0°
O	C11	C16	C12	179.8°	179.2°
O	C11	C16	C15	180.0°	180.0°
O	C11	C12	C13	180.0°	179.8°
O	C11	C12	H17	0.0°	0.2°
O	C11	C16	H19	0.0°	0.0°
C1	S1	O1	O2	119.7°	122.9°
C1	S1	O1	NE1	120.2°	114.1°
C1	S1	O2	NE1	120.1°	114.1°
S1	C1	CD2	H9	0.2°	0.0°
C1	S1	NE1	H10	180.0°	150.0°
C1	S1	NE1	H11	60.0°	30.0°
C11	C16	C15	H19	180.0°	179.9°
C16	C11	C12	C13	0.2°	0.5°
C11	C16	C15	C14	0.1°	0.5°
C11	C16	C15	H6	179.9°	179.4°
C16	C11	C12	H17	179.8°	179.4°
C12	C11	C16	C15	0.2°	0.8°
C11	C12	C13	H17	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.0°
C11	C12	C13	H5	179.9°	179.7°
C12	C11	C16	H19	179.8°	179.3°
C16	C15	C14	H6	180.0°	180.0°
C16	C15	C14	C13	0.1°	0.0°
C16	C15	C14	H18	179.9°	180.0°
C12	C13	C14	C15	0.1°	0.3°
C12	C13	C14	H5	180.0°	179.7°
C12	C13	C14	H18	179.9°	179.7°
C15	C14	C13	H18	180.0°	180.0°
C15	C14	C13	H5	179.9°	180.0°
C14	C15	C16	H19	179.9°	179.5°
C13	C14	C15	H6	179.9°	180.0°
C14	C13	C12	H17	179.9°	180.0°
O1	S1	O2	NE1	120.4°	123.0°
O1	S1	NE1	H10	60.0°	96.5°
O1	S1	NE1	H11	180.0°	83.5°
O2	S1	NE1	H10	60.0°	36.5°
O2	S1	NE1	H11	60.0°	143.6°
S1	NE1	H10	H11	120.0°	180.0°
H1	C6	N	H7	123.1°	120.0°
H1	C6	CZ2	H12	70.5°	NaN°
H1	C6	CZ2	H13	169.9°	60.0°
H2	C6	N	H7	4.1°	120.0°
H2	C6	CZ2	H12	48.5°	60.0°
H2	C6	CZ2	H13	71.0°	180.0°
H3	C8	CZ2	H12	175.2°	180.0°
H3	C8	CZ2	H13	55.6°	60.0°
H3	C8	CZ3	H14	59.8°	180.0°
H3	C8	CZ3	H15	60.2°	60.1°
H3	C8	CZ3	H16	179.8°	60.0°
H4	C8	CZ2	H12	65.3°	60.0°
H4	C8	CZ2	H13	175.2°	180.0°
H4	C8	CZ3	H14	59.7°	60.0°
H4	C8	CZ3	H15	179.8°	180.0°
H4	C8	CZ3	H16	60.2°	60.0°
H5	C13	C12	H17	0.1°	0.3°
H5	C13	C14	H18	0.0°	0.0°
H6	C15	C14	H18	0.0°	0.0°
H6	C15	C16	H19	0.1°	0.5°
H14	CZ3	H15	H16	119.9°	120.0°

Release date:	2022-05-25
Definition date:	2021-09-03
Last modified:	2022-05-20
Release status:	REL
Processing site:	RCSB
Derived from:	7S1X