NLB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	O1	sing	1.43Å	1.43Å
C2	C3	sing	1.51Å	1.50Å
O1	CE	sing	1.43Å	1.41Å
C3	C8	doub	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
CE	CD	sing	1.53Å	1.52Å
C8	C7	sing	1.38Å	1.39Å	Aromatic
CD	CG	sing	1.53Å	1.51Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.37Å	Aromatic
CG	CB	sing	1.53Å	1.55Å
CB	CA	sing	1.53Å	1.53Å
O	C	doub	1.21Å	1.23Å
CA	N	sing	1.47Å	1.46Å
CA	C	sing	1.51Å	1.49Å
N	H	sing	1.01Å	1.00Å
N	H2	sing	1.01Å	1.00Å
CA	HA	sing	1.09Å	1.10Å
CB	H5	sing	1.09Å	1.10Å
CB	H6	sing	1.09Å	1.10Å
CG	H7	sing	1.09Å	1.10Å
CG	H8	sing	1.09Å	1.10Å
CD	H9	sing	1.09Å	1.10Å
CD	H10	sing	1.09Å	1.10Å
CE	H11	sing	1.09Å	1.10Å
CE	H12	sing	1.09Å	1.10Å
C	OXT	sing	1.34Å	1.08Å
C2	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C4	H16	sing	1.08Å	1.08Å
C5	H17	sing	1.08Å	1.08Å
C6	H18	sing	1.08Å	1.08Å
C7	H19	sing	1.08Å	1.08Å
C8	H20	sing	1.08Å	1.08Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	C3	111.1°	109.5°
C2	O1	CE	114.7°	114.0°
O1	C2	H14	109.1°	109.5°
O1	C2	H15	109.0°	109.5°
C2	C3	C8	120.4°	120.0°
C2	C3	C4	120.9°	120.0°
C3	C2	H14	109.0°	109.5°
C3	C2	H15	109.1°	109.5°
O1	CE	CD	112.2°	109.5°
O1	CE	H11	108.8°	109.5°
O1	CE	H12	108.8°	109.4°
C8	C3	C4	118.7°	120.0°
C3	C8	C7	119.6°	120.0°
C3	C8	H20	120.2°	120.0°
C3	C4	C5	121.3°	120.0°
C3	C4	H16	119.3°	120.0°
CE	CD	CG	109.4°	109.5°
CE	CD	H9	109.5°	109.5°
CE	CD	H10	109.5°	109.5°
CD	CE	H11	108.8°	109.5°
CD	CE	H12	108.8°	109.5°
C8	C7	C6	121.1°	119.9°
C8	C7	H19	119.5°	120.0°
C7	C8	H20	120.2°	120.0°
CD	CG	CB	112.6°	109.5°
CD	CG	H7	108.7°	109.5°
CD	CG	H8	108.7°	109.5°
CG	CD	H9	109.5°	109.4°
CG	CD	H10	109.5°	109.5°
C4	C5	C6	120.5°	120.0°
C5	C4	H16	119.3°	120.0°
C4	C5	H17	119.8°	119.9°
C7	C6	C5	118.9°	120.1°
C7	C6	H18	120.6°	120.0°
C6	C7	H19	119.5°	120.1°
C6	C5	H17	119.7°	120.0°
C5	C6	H18	120.6°	120.0°
CG	CB	CA	112.5°	109.5°
CG	CB	H5	108.7°	109.5°
CG	CB	H6	108.7°	109.5°
CB	CG	H7	108.7°	109.4°
CB	CG	H8	108.7°	109.5°
CB	CA	N	112.0°	109.5°
CB	CA	C	107.2°	109.5°
CB	CA	HA	109.3°	109.5°
CA	CB	H5	108.7°	109.4°
CA	CB	H6	108.7°	109.5°
O	C	CA	122.0°	120.0°
O	C	OXT	119.0°	120.0°
N	CA	C	108.2°	109.5°
CA	N	H	109.5°	110.9°
CA	N	H2	109.5°	111.0°
N	CA	HA	110.2°	109.4°
C	CA	HA	109.8°	109.5°
CA	C	OXT	119.0°	120.0°
H	N	H2	109.4°	111.0°
H5	CB	H6	109.5°	109.5°
H7	CG	H8	109.4°	109.5°
H9	CD	H10	109.5°	109.4°
H11	CE	H12	109.4°	109.4°
C	OXT	HXT	109.5°	117.0°
H14	C2	H15	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C3	H14	120.2°	120.0°
O1	C2	C3	H15	120.2°	120.0°
O1	C2	C3	C8	173.9°	90.0°
O1	C2	C3	C4	7.8°	89.7°
C2	O1	CE	CD	170.3°	180.0°
C2	O1	CE	H11	69.3°	60.0°
C2	O1	CE	H12	49.9°	60.0°
O1	C2	H14	H15	119.3°	120.0°
C3	C2	O1	CE	84.9°	180.0°
C2	C3	C8	C4	178.4°	179.7°
C2	C3	C8	C7	179.6°	179.8°
C2	C3	C4	C5	179.9°	180.0°
C3	C2	H14	H15	119.3°	120.0°
C2	C3	C4	H16	0.1°	0.1°
C2	C3	C8	H20	0.4°	0.0°
O1	CE	CD	H11	120.4°	120.0°
O1	CE	CD	H12	120.4°	120.0°
O1	CE	CD	CG	161.7°	180.0°
O1	CE	CD	H9	41.8°	60.0°
O1	CE	CD	H10	78.2°	60.0°
O1	CE	H11	H12	118.7°	120.0°
CE	O1	C2	H14	35.3°	60.0°
CE	O1	C2	H15	154.8°	60.0°
C3	C8	C7	H20	180.0°	179.7°
C8	C3	C4	C5	1.7°	0.3°
C3	C8	C7	C6	2.0°	0.5°
C8	C3	C2	H14	53.6°	30.1°
C8	C3	C2	H15	65.9°	150.0°
C8	C3	C4	H16	178.3°	179.7°
C3	C8	C7	H19	178.0°	179.7°
C4	C3	C8	C7	2.0°	0.6°
C3	C4	C5	H16	180.0°	179.9°
C3	C4	C5	C6	1.4°	0.1°
C4	C3	C2	H14	128.0°	150.3°
C4	C3	C2	H15	112.5°	30.3°
C3	C4	C5	H17	178.6°	180.0°
C4	C3	C8	H20	178.0°	179.7°
CE	CD	CG	H9	120.0°	120.0°
CE	CD	CG	H10	120.0°	120.0°
CE	CD	CG	CB	169.1°	180.0°
CE	CD	CG	H7	48.7°	60.0°
CE	CD	CG	H8	70.4°	60.0°
CE	CD	H9	H10	120.0°	120.0°
CD	CE	H11	H12	118.8°	120.0°
C8	C7	C6	H19	180.0°	179.8°
C8	C7	C6	C5	1.7°	0.3°
C8	C7	C6	H18	178.3°	179.7°
CD	CG	CB	H7	120.5°	120.0°
CD	CG	CB	H8	120.5°	120.1°
CD	CG	CB	CA	177.6°	180.0°
CD	CG	CB	H5	61.9°	60.1°
CD	CG	CB	H6	57.2°	60.0°
CD	CG	H7	H8	118.6°	120.1°
CG	CD	H9	H10	120.1°	120.0°
CG	CD	CE	H11	77.8°	60.0°
CG	CD	CE	H12	41.3°	60.0°
C4	C5	C6	C7	1.4°	0.1°
C4	C5	C6	H17	180.0°	179.9°
C4	C5	C6	H18	178.6°	180.0°
C7	C6	C5	H18	180.0°	180.0°
C7	C6	C5	H17	178.7°	180.0°
C6	C7	C8	H20	178.0°	179.7°
C6	C5	C4	H16	178.6°	180.0°
C5	C6	C7	H19	178.3°	180.0°
CG	CB	CA	H5	120.4°	120.0°
CG	CB	CA	H6	120.5°	120.0°
CG	CB	CA	N	68.2°	64.9°
CG	CB	CA	C	173.2°	175.0°
CG	CB	CA	HA	54.2°	55.0°
CG	CB	H5	H6	118.6°	120.1°
CB	CG	H7	H8	118.5°	120.0°
CB	CG	CD	H9	70.9°	60.0°
CB	CG	CD	H10	49.2°	59.9°
CB	CA	C	O	73.0°	100.0°
CB	CA	N	C	118.0°	120.1°
CB	CA	N	HA	122.0°	120.0°
CB	CA	C	HA	118.7°	120.0°
CB	CA	N	H	180.0°	60.0°
CB	CA	N	H2	60.0°	63.9°
CA	CB	H5	H6	118.6°	120.0°
CA	CB	CG	H7	57.1°	60.0°
CA	CB	CG	H8	61.9°	59.9°
CB	CA	C	OXT	107.0°	79.9°
O	C	CA	N	48.0°	20.1°
O	C	CA	OXT	180.0°	179.9°
O	C	CA	HA	168.3°	140.0°
O	C	OXT	HXT	0.0°	0.0°
N	CA	C	HA	120.3°	119.9°
CA	N	H	H2	120.0°	124.0°
N	CA	CB	H5	171.3°	55.0°
N	CA	CB	H6	52.2°	175.0°
N	CA	C	OXT	132.0°	160.0°
C	CA	N	H	62.0°	60.0°
C	CA	N	H2	58.0°	176.0°
C	CA	CB	H5	52.8°	65.1°
C	CA	CB	H6	66.3°	54.9°
CA	C	OXT	HXT	180.0°	179.9°
H	N	CA	HA	58.1°	180.0°
H2	N	CA	HA	178.1°	56.1°
HA	CA	CB	H5	66.2°	174.9°
HA	CA	CB	H6	174.7°	65.1°
HA	CA	C	OXT	11.7°	40.1°
H5	CB	CG	H7	177.6°	180.0°
H5	CB	CG	H8	58.5°	60.0°
H6	CB	CG	H7	63.3°	60.0°
H6	CB	CG	H8	177.6°	180.0°
H7	CG	CD	H9	168.7°	179.9°
H7	CG	CD	H10	71.3°	60.0°
H8	CG	CD	H9	49.6°	60.0°
H8	CG	CD	H10	169.7°	180.0°
H9	CD	CE	H11	162.2°	180.0°
H9	CD	CE	H12	78.6°	60.0°
H10	CD	CE	H11	42.2°	60.0°
H10	CD	CE	H12	161.4°	180.0°
H16	C4	C5	H17	1.4°	0.1°
H17	C5	C6	H18	1.3°	0.0°
H18	C6	C7	H19	1.7°	0.0°
H19	C7	C8	H20	2.0°	0.0°

Release date:	2015-02-11
Definition date:	2014-11-09
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	4WVP