S0R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CD2	CG	sing	1.53Å	1.52Å
CG	CD1	sing	1.53Å	1.51Å
CG	CB	sing	1.53Å	1.52Å
CB	CA	sing	1.53Å	1.52Å
CA	N	sing	1.47Å	1.45Å
CA	C7	sing	1.51Å	1.50Å
N	C	sing	1.35Å	1.32Å
C7	O	doub	1.21Å	1.21Å
C	O1	doub	1.22Å	1.21Å
C	C1	sing	1.48Å	1.49Å
C2	C1	doub	1.40Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.40Å	1.38Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C6	C5	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
CA	H1	sing	1.09Å	1.10Å
CB	H2	sing	1.09Å	1.10Å
CB	H3	sing	1.09Å	1.10Å
CG	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C2	H7	sing	1.08Å	1.08Å
C4	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.08Å	1.08Å
N	H10	sing	0.97Å	1.00Å
C7	O2	sing	1.34Å	1.03Å
CD1	H12	sing	1.09Å	1.10Å
CD1	H13	sing	1.09Å	1.10Å
CD1	H14	sing	1.09Å	1.10Å
CD2	H15	sing	1.09Å	1.10Å
CD2	H16	sing	1.09Å	1.10Å
CD2	H17	sing	1.09Å	1.10Å
O2	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CD2	CG	CD1	109.9°	109.5°
CD2	CG	CB	112.5°	109.5°
CD2	CG	H4	108.1°	109.4°
CG	CD2	H15	109.5°	109.5°
CG	CD2	H16	109.4°	109.5°
CG	CD2	H17	109.5°	109.5°
CD1	CG	CB	110.0°	109.5°
CD1	CG	H4	108.2°	109.5°
CG	CD1	H12	109.5°	109.5°
CG	CD1	H13	109.4°	109.5°
CG	CD1	H14	109.5°	109.5°
CG	CB	CA	113.0°	109.5°
CG	CB	H2	108.5°	109.5°
CG	CB	H3	108.6°	109.5°
CB	CG	H4	108.1°	109.5°
CB	CA	N	110.1°	109.5°
CB	CA	C7	107.1°	109.5°
CB	CA	H1	109.1°	109.5°
CA	CB	H2	108.6°	109.4°
CA	CB	H3	108.6°	109.5°
N	CA	C7	110.8°	109.5°
CA	N	C	122.7°	120.0°
N	CA	H1	110.1°	109.4°
CA	N	H10	118.7°	120.0°
CA	C7	O	120.7°	120.0°
C7	CA	H1	109.5°	109.5°
CA	C7	O2	119.7°	120.0°
N	C	O1	122.2°	120.0°
N	C	C1	119.0°	120.0°
C	N	H10	118.6°	120.0°
O	C7	O2	119.7°	120.0°
O1	C	C1	118.8°	120.0°
C	C1	C2	120.4°	120.1°
C	C1	C6	119.9°	120.1°
C1	C2	C3	120.1°	119.9°
C2	C1	C6	119.6°	119.7°
C1	C2	H7	120.0°	120.1°
C2	C3	C4	120.3°	120.1°
C3	C2	H7	120.0°	120.1°
C2	C3	H9	119.8°	119.9°
C1	C6	C5	120.2°	119.8°
C1	C6	H6	119.9°	120.1°
C3	C4	C5	119.7°	120.3°
C3	C4	H8	120.2°	119.9°
C4	C3	H9	119.8°	119.9°
C6	C5	C4	120.1°	120.2°
C6	C5	H5	120.0°	119.9°
C5	C6	H6	119.9°	120.1°
C4	C5	H5	119.9°	119.9°
C5	C4	H8	120.1°	119.9°
H2	CB	H3	109.5°	109.5°
C7	O2	H18	109.5°	116.9°
H12	CD1	H13	109.5°	109.5°
H12	CD1	H14	109.5°	109.4°
H13	CD1	H14	109.5°	109.5°
H15	CD2	H16	109.5°	109.4°
H15	CD2	H17	109.4°	109.5°
H16	CD2	H17	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CD2	CG	CD1	CB	124.3°	120.0°
CD2	CG	CD1	H4	117.8°	119.9°
CD2	CG	CB	H4	119.2°	119.9°
CD2	CG	CB	CA	90.0°	65.0°
CD2	CG	CB	H2	149.5°	175.0°
CD2	CG	CB	H3	30.6°	55.0°
CD2	CG	CD1	H12	180.0°	60.1°
CD2	CG	CD1	H13	60.0°	60.0°
CD2	CG	CD1	H14	60.0°	180.0°
CG	CD2	H15	H16	120.0°	120.0°
CG	CD2	H15	H17	120.0°	120.0°
CG	CD2	H16	H17	120.0°	120.0°
CD1	CG	CB	H4	117.9°	120.0°
CD1	CG	CB	CA	32.9°	175.0°
CD1	CG	CB	H2	87.6°	55.0°
CD1	CG	CB	H3	153.4°	65.0°
CG	CD1	H12	H13	120.0°	120.1°
CG	CD1	H12	H14	120.0°	120.0°
CG	CD1	H13	H14	120.0°	120.0°
CD1	CG	CD2	H15	180.0°	60.0°
CD1	CG	CD2	H16	60.0°	180.0°
CD1	CG	CD2	H17	60.0°	60.0°
CG	CB	CA	H2	120.5°	120.0°
CG	CB	CA	H3	120.5°	120.1°
CG	CB	CA	N	64.1°	64.9°
CG	CB	CA	C7	175.3°	175.0°
CG	CB	CA	H1	56.8°	55.0°
CG	CB	H2	H3	118.4°	120.0°
CB	CG	CD1	H12	55.7°	59.9°
CB	CG	CD1	H13	64.3°	180.0°
CB	CG	CD1	H14	175.7°	60.0°
CB	CG	CD2	H15	57.1°	60.0°
CB	CG	CD2	H16	177.1°	60.0°
CB	CG	CD2	H17	62.9°	180.0°
CB	CA	N	C7	118.3°	120.0°
CB	CA	N	H1	120.4°	119.9°
CB	CA	C7	H1	118.2°	120.0°
CB	CA	N	C	143.2°	155.0°
CB	CA	C7	O	74.7°	120.0°
CA	CB	H2	H3	118.4°	120.0°
CA	CB	CG	H4	150.8°	54.9°
CB	CA	N	H10	36.8°	25.1°
CB	CA	C7	O2	105.4°	60.0°
N	CA	C7	H1	121.7°	120.0°
CA	N	C	H10	180.0°	179.9°
N	CA	C7	O	45.4°	0.0°
CA	N	C	O1	7.8°	0.1°
CA	N	C	C1	172.5°	180.0°
N	CA	CB	H2	175.4°	55.1°
N	CA	CB	H3	56.4°	175.0°
N	CA	C7	O2	134.5°	180.0°
C7	CA	N	C	98.5°	84.9°
CA	C7	O	O2	179.9°	179.9°
C7	CA	CB	H2	54.8°	65.0°
C7	CA	CB	H3	64.2°	54.9°
C7	CA	N	H10	81.5°	94.9°
CA	C7	O2	H18	179.8°	180.0°
N	C	O1	C1	179.7°	180.0°
N	C	C1	C2	20.2°	180.0°
N	C	C1	C6	160.1°	0.2°
C	N	CA	H1	22.9°	35.1°
O	C7	CA	H1	167.1°	120.0°
O	C7	O2	H18	0.0°	0.0°
O1	C	C1	C2	159.5°	0.0°
O1	C	C1	C6	20.2°	179.7°
O1	C	N	H10	172.3°	180.0°
C	C1	C2	C6	179.7°	179.7°
C	C1	C2	C3	179.7°	180.0°
C	C1	C6	C5	179.9°	179.8°
C	C1	C6	H6	0.1°	0.3°
C	C1	C2	H7	0.3°	0.0°
C1	C	N	H10	7.4°	0.1°
C1	C2	C3	H7	180.0°	179.9°
C1	C2	C3	C4	0.1°	0.2°
C2	C1	C6	C5	0.3°	0.0°
C2	C1	C6	H6	179.7°	180.0°
C1	C2	C3	H9	179.9°	180.0°
C3	C2	C1	C6	0.0°	0.2°
C2	C3	C4	H9	180.0°	179.8°
C2	C3	C4	C5	0.0°	0.0°
C2	C3	C4	H8	180.0°	180.0°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	C4	0.4°	0.2°
C1	C6	C5	H5	179.6°	180.0°
C6	C1	C2	H7	180.0°	179.7°
C3	C4	C5	C6	0.2°	0.2°
C3	C4	C5	H8	180.0°	180.0°
C3	C4	C5	H5	179.8°	180.0°
C4	C3	C2	H7	179.9°	179.7°
C6	C5	C4	H5	180.0°	179.8°
C6	C5	C4	H8	179.8°	179.8°
C4	C5	C6	H6	179.6°	179.7°
C5	C4	C3	H9	180.0°	179.8°
H1	CA	CB	H2	63.7°	175.0°
H1	CA	CB	H3	177.4°	65.1°
H1	CA	N	H10	157.1°	145.0°
H1	CA	C7	O2	12.8°	60.1°
H2	CB	CG	H4	30.3°	65.0°
H3	CB	CG	H4	88.7°	175.0°
H4	CG	CD1	H12	62.2°	180.0°
H4	CG	CD1	H13	177.8°	59.9°
H4	CG	CD1	H14	57.8°	60.1°
H4	CG	CD2	H15	62.1°	180.0°
H4	CG	CD2	H16	57.9°	60.0°
H4	CG	CD2	H17	177.9°	60.0°
H5	C5	C6	H6	0.4°	0.0°
H5	C5	C4	H8	0.2°	0.0°
H7	C2	C3	H9	0.1°	0.1°
H8	C4	C3	H9	0.0°	0.2°
H12	CD1	H13	H14	120.0°	119.9°
H15	CD2	H16	H17	120.0°	120.0°

Release date:	2023-04-19
Definition date:	2023-04-07
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBJ
Derived from:	6IW7