636

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CX4	CX5	doub	1.39Å	1.38Å	Aromatic
CX4	CX3	sing	1.38Å	1.39Å	Aromatic
C3	CX3	sing	1.51Å	1.50Å
CX5	CX6	sing	1.38Å	1.38Å	Aromatic
CX3	CX2	doub	1.39Å	1.40Å	Aromatic
CX6	CX1	doub	1.40Å	1.39Å	Aromatic
CX2	CX1	sing	1.40Å	1.40Å	Aromatic
CX2	N1	sing	1.39Å	1.44Å
CX1	CX0	sing	1.47Å	1.49Å
OX2	CX0	doub	1.22Å	1.26Å
N1	CY1	sing	1.39Å	1.44Å
OY1	CY0	doub	1.22Å	1.26Å
CX0	OX1	sing	1.35Å	1.26Å
OY2	CY0	sing	1.35Å	1.26Å
CY0	CY2	sing	1.47Å	1.50Å
CY1	CY2	doub	1.40Å	1.40Å	Aromatic
CY1	CY6	sing	1.39Å	1.40Å	Aromatic
CY2	CY3	sing	1.40Å	1.39Å	Aromatic
CY6	CY5	doub	1.38Å	1.38Å	Aromatic
CY3	CY4	doub	1.38Å	1.39Å	Aromatic
CY5	CY4	sing	1.39Å	1.39Å	Aromatic
CY5	C5	sing	1.51Å	1.50Å
OX1	H1	sing	0.97Å	0.95Å
CX6	H2	sing	1.08Å	1.08Å
CX5	H3	sing	1.08Å	1.08Å
CX4	H4	sing	1.08Å	1.08Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
N1	H8	sing	0.97Å	1.00Å
OY2	H9	sing	0.97Å	0.95Å
CY6	H10	sing	1.08Å	1.08Å
C5	H11	sing	1.09Å	1.10Å
C5	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.09Å	1.10Å
CY4	H14	sing	1.08Å	1.08Å
CY3	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CX5	CX4	CX3	120.6°	120.5°
CX4	CX5	CX6	119.8°	120.3°
CX4	CX5	H3	120.1°	119.9°
CX5	CX4	H4	119.7°	119.8°
CX4	CX3	C3	117.1°	119.9°
CX4	CX3	CX2	119.9°	120.0°
CX3	CX4	H4	119.7°	119.8°
C3	CX3	CX2	123.0°	120.0°
CX3	C3	H5	109.5°	109.4°
CX3	C3	H6	109.5°	109.5°
CX3	C3	H7	109.5°	109.5°
CX5	CX6	CX1	120.5°	120.0°
CX5	CX6	H2	119.7°	120.0°
CX6	CX5	H3	120.1°	119.8°
CX3	CX2	CX1	119.1°	119.7°
CX3	CX2	N1	121.4°	120.2°
CX6	CX1	CX2	120.0°	119.5°
CX6	CX1	CX0	117.9°	120.2°
CX1	CX6	H2	119.7°	120.0°
CX1	CX2	N1	119.5°	120.2°
CX2	CX1	CX0	122.1°	120.2°
CX2	N1	CY1	122.8°	120.0°
CX2	N1	H8	118.6°	120.0°
CX1	CX0	OX2	118.7°	120.0°
CX1	CX0	OX1	121.5°	120.0°
OX2	CX0	OX1	119.7°	120.0°
N1	CY1	CY2	118.8°	120.2°
N1	CY1	CY6	122.2°	120.2°
CY1	N1	H8	118.6°	120.0°
OY1	CY0	OY2	119.7°	120.0°
OY1	CY0	CY2	120.6°	120.0°
CX0	OX1	H1	109.5°	117.1°
OY2	CY0	CY2	119.7°	120.0°
CY0	OY2	H9	109.5°	117.0°
CY0	CY2	CY1	120.2°	120.2°
CY0	CY2	CY3	119.6°	120.2°
CY2	CY1	CY6	119.0°	119.6°
CY1	CY2	CY3	120.1°	119.6°
CY1	CY6	CY5	120.8°	120.0°
CY1	CY6	H10	119.6°	119.9°
CY2	CY3	CY4	120.1°	119.9°
CY2	CY3	H15	119.9°	120.0°
CY6	CY5	CY4	119.8°	120.5°
CY6	CY5	C5	120.9°	119.8°
CY5	CY6	H10	119.6°	120.0°
CY3	CY4	CY5	120.1°	120.4°
CY3	CY4	H14	120.0°	119.8°
CY4	CY3	H15	119.9°	120.1°
CY4	CY5	C5	119.3°	119.8°
CY5	CY4	H14	119.9°	119.8°
CY5	C5	H11	109.5°	109.5°
CY5	C5	H12	109.4°	109.5°
CY5	C5	H13	109.5°	109.4°
H5	C3	H6	109.4°	109.4°
H5	C3	H7	109.4°	109.5°
H6	C3	H7	109.5°	109.5°
H11	C5	H12	109.5°	109.5°
H11	C5	H13	109.5°	109.5°
H12	C5	H13	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CX5	CX4	CX3	H4	180.0°	179.9°
CX5	CX4	CX3	C3	179.1°	180.0°
CX4	CX5	CX6	H3	180.0°	180.0°
CX5	CX4	CX3	CX2	0.5°	0.3°
CX4	CX5	CX6	CX1	0.0°	0.0°
CX4	CX5	CX6	H2	180.0°	180.0°
CX4	CX3	C3	CX2	179.5°	179.7°
CX3	CX4	CX5	CX6	0.2°	0.0°
CX4	CX3	CX2	CX1	0.7°	0.6°
CX4	CX3	CX2	N1	179.7°	180.0°
CX3	CX4	CX5	H3	179.8°	180.0°
CX4	CX3	C3	H5	90.2°	96.0°
CX4	CX3	C3	H6	149.8°	144.1°
CX4	CX3	C3	H7	29.8°	24.1°
C3	CX3	CX2	CX1	178.8°	179.7°
C3	CX3	CX2	N1	0.2°	0.3°
C3	CX3	CX4	H4	1.0°	0.1°
CX3	C3	H5	H6	120.0°	119.9°
CX3	C3	H5	H7	120.0°	120.0°
CX3	C3	H6	H7	120.0°	120.1°
CX5	CX6	CX1	H2	180.0°	180.0°
CX5	CX6	CX1	CX2	0.3°	0.3°
CX5	CX6	CX1	CX0	178.0°	180.0°
CX6	CX5	CX4	H4	179.8°	179.9°
CX3	CX2	CX1	CX6	0.6°	0.6°
CX3	CX2	CX1	N1	179.0°	179.4°
CX3	CX2	CX1	CX0	177.6°	179.7°
CX3	CX2	N1	CY1	68.0°	44.5°
CX2	CX3	CX4	H4	179.5°	179.8°
CX2	CX3	C3	H5	90.3°	83.7°
CX2	CX3	C3	H6	29.7°	36.2°
CX2	CX3	C3	H7	149.7°	156.3°
CX3	CX2	N1	H8	112.0°	135.5°
CX6	CX1	CX2	CX0	178.2°	179.7°
CX6	CX1	CX2	N1	179.6°	180.0°
CX6	CX1	CX0	OX2	136.9°	176.7°
CX6	CX1	CX0	OX1	39.1°	3.3°
CX1	CX6	CX5	H3	179.9°	180.0°
CX2	CX1	CX0	OX2	41.3°	3.1°
CX1	CX2	N1	CY1	113.0°	136.1°
CX2	CX1	CX0	OX1	142.7°	176.9°
CX2	CX1	CX6	H2	179.7°	179.7°
CX1	CX2	N1	H8	67.0°	43.9°
N1	CX2	CX1	CX0	1.5°	0.3°
CX2	N1	CY1	H8	180.0°	180.0°
CX2	N1	CY1	CY2	173.7°	67.7°
CX2	N1	CY1	CY6	6.4°	112.7°
CX1	CX0	OX2	OX1	176.1°	180.0°
CX1	CX0	OX1	H1	176.0°	175.0°
CX0	CX1	CX6	H2	2.0°	0.0°
OX2	CX0	OX1	H1	0.0°	5.0°
N1	CY1	CY2	CY0	0.2°	0.1°
N1	CY1	CY2	CY6	179.9°	179.6°
N1	CY1	CY2	CY3	179.7°	180.0°
N1	CY1	CY6	CY5	179.0°	180.0°
N1	CY1	CY6	H10	1.0°	0.1°
OY1	CY0	OY2	CY2	179.6°	180.0°
OY1	CY0	CY2	CY1	30.9°	6.8°
OY1	CY0	CY2	CY3	149.2°	173.2°
OY1	CY0	OY2	H9	0.0°	0.1°
OY2	CY0	CY2	CY1	148.6°	173.1°
OY2	CY0	CY2	CY3	31.2°	6.8°
CY0	CY2	CY1	CY3	179.9°	179.9°
CY0	CY2	CY1	CY6	179.9°	179.7°
CY0	CY2	CY3	CY4	179.6°	180.0°
CY2	CY0	OY2	H9	179.6°	180.0°
CY0	CY2	CY3	H15	0.4°	0.0°
CY2	CY1	CY6	CY5	0.9°	0.3°
CY1	CY2	CY3	CY4	0.3°	0.1°
CY2	CY1	N1	H8	6.3°	112.3°
CY2	CY1	CY6	H10	179.1°	179.7°
CY1	CY2	CY3	H15	179.8°	179.9°
CY6	CY1	CY2	CY3	0.2°	0.4°
CY1	CY6	CY5	H10	180.0°	179.9°
CY1	CY6	CY5	CY4	1.0°	0.0°
CY1	CY6	CY5	C5	179.4°	180.0°
CY6	CY1	N1	H8	173.6°	67.3°
CY2	CY3	CY4	H15	180.0°	180.0°
CY2	CY3	CY4	CY5	0.1°	0.3°
CY2	CY3	CY4	H14	179.9°	179.9°
CY6	CY5	CY4	CY3	0.5°	0.3°
CY6	CY5	CY4	C5	179.6°	179.9°
CY6	CY5	C5	H11	89.8°	95.0°
CY6	CY5	C5	H12	150.2°	145.0°
CY6	CY5	C5	H13	30.2°	25.0°
CY6	CY5	CY4	H14	179.5°	180.0°
CY3	CY4	CY5	H14	180.0°	179.7°
CY3	CY4	CY5	C5	179.9°	179.8°
CY4	CY5	CY6	H10	179.0°	179.9°
CY4	CY5	C5	H11	89.8°	85.0°
CY4	CY5	C5	H12	30.2°	35.1°
CY4	CY5	C5	H13	150.2°	155.0°
CY5	CY4	CY3	H15	179.9°	179.7°
C5	CY5	CY6	H10	0.6°	0.0°
CY5	C5	H11	H12	120.0°	120.0°
CY5	C5	H11	H13	120.0°	120.0°
CY5	C5	H12	H13	120.0°	119.9°
C5	CY5	CY4	H14	0.1°	0.1°
H2	CX6	CX5	H3	0.0°	0.0°
H3	CX5	CX4	H4	0.2°	0.1°
H5	C3	H6	H7	119.9°	120.0°
H11	C5	H12	H13	120.0°	120.0°
H14	CY4	CY3	H15	0.1°	0.1°

Release date:	2013-08-14
Definition date:	2012-08-20
Last modified:	2013-08-09
Release status:	REL
Processing site:	RCSB
Derived from:	4GIU