0X5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	C22	sing	1.53Å	1.53Å
C21	C20	sing	1.53Å	1.53Å
C22	C20	sing	1.53Å	1.53Å
C20	C18	sing	1.51Å	1.52Å
C18	O19	doub	1.21Å	1.22Å
C18	N17	sing	1.35Å	1.37Å
N17	C15	sing	1.39Å	1.41Å
C15	C16	doub	1.39Å	1.40Å	Aromatic
C15	N14	sing	1.32Å	1.33Å	Aromatic
C16	C11	sing	1.39Å	1.39Å	Aromatic
N14	C13	doub	1.32Å	1.33Å	Aromatic
N10	C11	sing	1.39Å	1.40Å
N10	C8	sing	1.35Å	1.34Å
C11	C12	doub	1.39Å	1.41Å	Aromatic
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C6	C5	doub	1.38Å	1.39Å	Aromatic
C3	CL2	sing	1.74Å	1.74Å
C3	C4	doub	1.40Å	1.41Å	Aromatic
C5	C4	sing	1.40Å	1.41Å	Aromatic
C5	CL1	sing	1.74Å	1.73Å
C4	C8	sing	1.48Å	1.48Å
C8	O9	doub	1.22Å	1.24Å
C13	C12	sing	1.38Å	1.39Å	Aromatic
C6	H1	sing	1.08Å	1.08Å
C12	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
N10	H6	sing	0.97Å	1.00Å
C16	H7	sing	1.08Å	1.08Å
N17	H8	sing	0.97Å	1.00Å
C20	H9	sing	1.09Å	1.10Å
C21	H10	sing	1.09Å	1.10Å
C21	H11	sing	1.09Å	1.10Å
C22	H12	sing	1.09Å	1.10Å
C22	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C22	C21	C20	60.1°	60.0°
C21	C22	C20	60.2°	60.0°
C22	C21	H10	120.0°	117.5°
C22	C21	H11	120.0°	117.4°
C21	C22	H12	119.9°	117.5°
C21	C22	H13	120.0°	117.5°
C21	C20	C22	59.6°	60.0°
C21	C20	C18	118.9°	117.5°
C21	C20	H9	116.0°	117.5°
C20	C21	H10	120.0°	117.5°
C20	C21	H11	120.0°	117.4°
C22	C20	C18	118.4°	117.5°
C22	C20	H9	116.0°	117.5°
C20	C22	H12	120.0°	117.5°
C20	C22	H13	120.0°	117.5°
C20	C18	O19	118.9°	120.0°
C20	C18	N17	120.1°	120.0°
C18	C20	H9	116.2°	115.5°
O19	C18	N17	121.1°	120.0°
C18	N17	C15	124.7°	120.0°
C18	N17	H8	117.6°	120.1°
N17	C15	C16	121.3°	119.6°
N17	C15	N14	119.7°	119.7°
C15	N17	H8	117.6°	120.0°
C16	C15	N14	119.0°	120.7°
C15	C16	C11	120.3°	119.0°
C15	C16	H7	119.9°	120.5°
C15	N14	C13	123.2°	121.8°
C16	C11	N10	115.7°	120.8°
C16	C11	C12	118.4°	118.4°
C11	C16	H7	119.9°	120.5°
N14	C13	C12	120.4°	120.9°
N14	C13	H3	119.8°	119.5°
C11	N10	C8	127.7°	120.0°
N10	C11	C12	125.7°	120.8°
C11	N10	H6	116.1°	120.0°
N10	C8	C4	118.7°	120.0°
N10	C8	O9	123.0°	119.9°
C8	N10	H6	116.1°	120.0°
C11	C12	C13	118.7°	119.2°
C11	C12	H2	120.6°	120.4°
C2	C1	C6	120.4°	120.4°
C1	C2	C3	120.8°	120.1°
C2	C1	H4	119.8°	119.8°
C1	C2	H5	119.6°	119.9°
C1	C6	C5	119.6°	120.1°
C1	C6	H1	120.2°	119.9°
C6	C1	H4	119.8°	119.8°
C2	C3	CL2	118.7°	120.1°
C2	C3	C4	119.3°	119.9°
C3	C2	H5	119.6°	120.0°
C6	C5	C4	120.8°	119.8°
C6	C5	CL1	119.5°	120.1°
C5	C6	H1	120.2°	119.9°
CL2	C3	C4	122.0°	120.1°
C3	C4	C5	119.2°	119.6°
C3	C4	C8	123.4°	120.2°
C4	C5	CL1	119.7°	120.1°
C5	C4	C8	117.4°	120.2°
C4	C8	O9	118.2°	120.1°
C13	C12	H2	120.7°	120.4°
C12	C13	H3	119.8°	119.6°
H10	C21	H11	109.5°	115.6°
H12	C22	H13	109.5°	115.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C22	C21	C20	H10	109.5°	107.5°
C22	C21	C20	H11	109.5°	107.4°
C21	C22	C20	H12	109.5°	107.5°
C21	C22	C20	H13	109.5°	107.5°
C22	C21	C20	C18	107.8°	107.5°
C22	C21	C20	H9	106.2°	107.5°
C22	C21	H10	H11	144.6°	145.7°
C21	C22	H12	H13	144.6°	145.6°
C21	C20	C18	H9	145.9°	145.6°
C21	C20	C18	O19	29.6°	0.0°
C21	C20	C18	N17	150.2°	179.9°
C20	C21	H10	H11	144.7°	145.7°
C22	C20	C18	H9	145.1°	145.7°
C22	C20	C18	O19	39.5°	68.7°
C22	C20	C18	N17	140.8°	111.3°
C20	C22	H12	H13	144.6°	145.7°
C20	C18	O19	N17	179.7°	180.0°
C20	C18	N17	C15	179.6°	174.9°
C20	C18	N17	H8	0.4°	5.1°
C18	C20	C21	H10	1.7°	145.0°
C18	C20	C21	H11	142.7°	0.1°
C18	C20	C22	H12	141.8°	0.0°
C18	C20	C22	H13	0.9°	145.0°
O19	C18	N17	C15	0.7°	5.0°
O19	C18	N17	H8	179.3°	175.0°
O19	C18	C20	H9	175.5°	145.6°
C18	N17	C15	H8	180.0°	180.0°
C18	N17	C15	C16	21.9°	175.0°
C18	N17	C15	N14	159.4°	5.6°
N17	C18	C20	H9	4.3°	34.5°
N17	C15	C16	N14	178.8°	179.4°
N17	C15	C16	C11	178.9°	180.0°
N17	C15	N14	C13	179.6°	179.8°
N17	C15	C16	H7	1.1°	0.6°
C15	C16	C11	H7	180.0°	179.4°
C16	C15	N14	C13	0.8°	0.3°
C15	C16	C11	N10	177.3°	179.8°
C15	C16	C11	C12	1.8°	0.5°
C16	C15	N17	H8	158.2°	5.0°
N14	C15	C16	C11	2.3°	0.6°
C15	N14	C13	C12	1.2°	0.1°
C15	N14	C13	H3	178.8°	180.0°
N14	C15	C16	H7	177.7°	180.0°
N14	C15	N17	H8	20.6°	174.4°
C16	C11	N10	C12	175.2°	179.7°
C16	C11	N10	C8	179.5°	26.0°
C16	C11	C12	C13	0.2°	0.3°
C16	C11	C12	H2	179.8°	179.7°
C16	C11	N10	H6	0.5°	153.9°
N14	C13	C12	C11	1.7°	0.1°
N14	C13	C12	H3	180.0°	179.9°
N14	C13	C12	H2	178.3°	179.9°
C11	N10	C8	H6	180.0°	179.9°
C11	N10	C8	C4	176.9°	174.3°
C11	N10	C8	O9	0.6°	5.7°
N10	C11	C12	C13	174.8°	180.0°
N10	C11	C12	H2	5.1°	0.0°
N10	C11	C16	H7	2.7°	0.3°
C8	N10	C11	C12	4.3°	154.3°
N10	C8	C4	C3	72.2°	90.4°
N10	C8	C4	C5	109.6°	90.0°
N10	C8	C4	O9	177.6°	180.0°
C11	C12	C13	H2	180.0°	180.0°
C11	C12	C13	H3	178.3°	180.0°
C12	C11	N10	H6	175.7°	25.8°
C12	C11	C16	H7	178.3°	180.0°
C2	C1	C6	H4	180.0°	179.7°
C1	C2	C3	H5	180.0°	179.7°
C2	C1	C6	C5	0.5°	0.2°
C1	C2	C3	CL2	177.6°	179.9°
C1	C2	C3	C4	0.5°	0.0°
C2	C1	C6	H1	179.5°	179.7°
C6	C1	C2	C3	0.0°	0.3°
C1	C6	C5	H1	180.0°	179.9°
C1	C6	C5	C4	1.4°	0.1°
C1	C6	C5	CL1	176.8°	180.0°
C6	C1	C2	H5	180.0°	180.0°
C2	C3	CL2	C4	178.0°	179.9°
C2	C3	C4	C5	1.4°	0.3°
C2	C3	C4	C8	176.9°	179.9°
C3	C2	C1	H4	180.0°	180.0°
C6	C5	C4	C3	1.8°	0.4°
C6	C5	C4	CL1	178.2°	179.9°
C6	C5	C4	C8	176.5°	180.0°
C5	C6	C1	H4	179.5°	179.9°
CL2	C3	C4	C5	176.7°	179.7°
CL2	C3	C4	C8	5.1°	0.1°
CL2	C3	C2	H5	2.4°	0.2°
C3	C4	C5	C8	178.4°	179.6°
C3	C4	C5	CL1	176.4°	179.7°
C3	C4	C8	O9	110.2°	89.7°
C4	C3	C2	H5	179.6°	179.7°
C5	C4	C8	O9	68.1°	89.9°
C4	C5	C6	H1	178.6°	180.0°
CL1	C5	C4	C8	5.3°	0.1°
CL1	C5	C6	H1	3.2°	0.1°
C4	C8	N10	H6	3.2°	5.6°
O9	C8	N10	H6	179.4°	174.3°
H1	C6	C1	H4	0.5°	0.1°
H2	C12	C13	H3	1.7°	0.0°
H4	C1	C2	H5	0.0°	0.3°
H9	C20	C21	H10	144.3°	0.0°
H9	C20	C21	H11	3.3°	145.0°
H9	C20	C22	H12	3.3°	145.0°
H9	C20	C22	H13	144.3°	0.0°
H10	C21	C22	H12	141.0°	145.0°
H10	C21	C22	H13	0.0°	0.1°
H11	C21	C22	H12	0.0°	0.1°
H11	C21	C22	H13	140.9°	145.0°

Release date:	2013-06-19
Definition date:	2012-08-27
Last modified:	2013-06-14
Release status:	REL
Processing site:	RCSB
Derived from:	4GIH