0XH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	C23	sing	1.53Å	1.53Å
C22	C20	sing	1.53Å	1.53Å
C23	C20	sing	1.53Å	1.53Å
C23	F1	sing	1.40Å	1.39Å
C20	C18	sing	1.51Å	1.51Å
C18	O19	doub	1.21Å	1.22Å
C18	N17	sing	1.35Å	1.36Å
N17	C15	sing	1.39Å	1.40Å
C15	C16	doub	1.39Å	1.40Å	Aromatic
C15	N14	sing	1.33Å	1.33Å	Aromatic
C16	C11	sing	1.39Å	1.39Å	Aromatic
N14	C13	doub	1.32Å	1.33Å	Aromatic
N10	C11	sing	1.40Å	1.40Å
N10	C8	sing	1.35Å	1.35Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.41Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C6	C5	doub	1.38Å	1.39Å	Aromatic
C3	CL2	sing	1.74Å	1.73Å
C3	C4	doub	1.40Å	1.41Å	Aromatic
C5	C4	sing	1.40Å	1.41Å	Aromatic
C5	CL1	sing	1.74Å	1.74Å
C4	C8	sing	1.48Å	1.48Å
C8	O9	doub	1.22Å	1.22Å
C13	C12	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
N10	H4	sing	0.97Å	1.00Å
C12	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
N17	H8	sing	0.97Å	1.00Å
C20	H21	sing	1.09Å	1.10Å
C22	H9	sing	1.09Å	1.10Å
C22	H10	sing	1.09Å	1.10Å
C23	H24	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C23	C22	C20	59.8°	60.0°
C22	C23	C20	60.2°	60.0°
C22	C23	F1	117.7°	117.5°
C23	C22	H9	120.0°	117.5°
C23	C22	H10	120.1°	117.5°
C22	C23	H24	115.4°	117.5°
C22	C20	C23	60.0°	60.1°
C22	C20	C18	119.5°	117.5°
C22	C20	H21	115.5°	117.5°
C20	C22	H9	120.0°	117.5°
C20	C22	H10	120.0°	117.5°
C20	C23	F1	117.0°	117.5°
C23	C20	C18	118.9°	117.5°
C23	C20	H21	115.6°	117.5°
C20	C23	H24	115.5°	117.5°
F1	C23	H24	118.1°	115.6°
C20	C18	O19	120.5°	120.0°
C20	C18	N17	116.4°	120.0°
C18	C20	H21	115.9°	115.5°
O19	C18	N17	123.0°	120.0°
C18	N17	C15	127.0°	120.0°
C18	N17	H8	116.5°	120.0°
N17	C15	C16	120.9°	119.7°
N17	C15	N14	119.3°	119.6°
C15	N17	H8	116.5°	120.0°
C16	C15	N14	119.6°	120.7°
C15	C16	C11	120.4°	119.0°
C15	C16	H7	119.8°	120.5°
C15	N14	C13	122.2°	121.8°
C16	C11	N10	116.1°	120.8°
C16	C11	C12	117.7°	118.4°
C11	C16	H7	119.8°	120.5°
N14	C13	C12	121.0°	121.0°
N14	C13	H6	119.5°	119.6°
C11	N10	C8	129.0°	120.0°
N10	C11	C12	125.9°	120.8°
C11	N10	H4	115.5°	120.0°
N10	C8	C4	118.2°	120.0°
N10	C8	O9	123.0°	120.0°
C8	N10	H4	115.5°	120.0°
C2	C1	C6	119.9°	120.4°
C1	C2	C3	120.3°	120.2°
C2	C1	H1	120.0°	119.8°
C1	C2	H2	119.9°	119.9°
C1	C6	C5	120.7°	120.2°
C6	C1	H1	120.1°	119.8°
C1	C6	H3	119.7°	120.0°
C11	C12	C13	119.0°	119.2°
C11	C12	H5	120.5°	120.4°
C2	C3	CL2	119.3°	120.1°
C2	C3	C4	120.1°	119.8°
C3	C2	H2	119.8°	119.8°
C6	C5	C4	119.8°	119.8°
C6	C5	CL1	119.9°	120.1°
C5	C6	H3	119.6°	119.9°
CL2	C3	C4	120.6°	120.1°
C3	C4	C5	119.2°	119.7°
C3	C4	C8	122.2°	120.2°
C4	C5	CL1	120.2°	120.1°
C5	C4	C8	118.7°	120.1°
C4	C8	O9	118.8°	120.0°
C13	C12	H5	120.5°	120.4°
C12	C13	H6	119.5°	119.5°
H9	C22	H10	109.5°	115.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C23	C22	C20	H9	109.4°	107.5°
C23	C22	C20	H10	109.4°	107.5°
C22	C23	C20	F1	108.0°	107.4°
C22	C23	C20	H24	106.0°	107.5°
C22	C23	F1	H24	146.1°	145.7°
C23	C22	C20	C18	108.3°	107.6°
C23	C22	C20	H21	106.1°	107.5°
C23	C22	H9	H10	144.9°	145.7°
C22	C20	C18	H21	145.4°	145.6°
C22	C20	C18	O19	17.0°	0.0°
C22	C20	C18	N17	162.0°	179.9°
C20	C22	H9	H10	144.8°	145.7°
C20	C23	F1	H24	145.2°	145.7°
C23	C20	C18	H21	144.7°	145.7°
C23	C20	C18	O19	52.9°	68.7°
C23	C20	C18	N17	128.1°	111.2°
F1	C23	C20	C18	1.3°	0.0°
F1	C23	C20	H21	146.1°	145.0°
F1	C23	C22	H9	2.5°	145.0°
F1	C23	C22	H10	143.6°	0.0°
C20	C18	O19	N17	178.9°	180.0°
C20	C18	N17	C15	178.2°	174.9°
C20	C18	N17	H8	1.8°	5.0°
C18	C20	C22	H9	1.1°	145.0°
C18	C20	C22	H10	142.2°	0.0°
C18	C20	C23	H24	144.8°	145.0°
O19	C18	N17	C15	0.8°	5.1°
O19	C18	N17	H8	179.3°	175.0°
O19	C18	C20	H21	162.4°	145.6°
C18	N17	C15	H8	180.0°	179.9°
C18	N17	C15	C16	30.1°	175.0°
C18	N17	C15	N14	155.5°	4.6°
N17	C18	C20	H21	16.6°	34.4°
N17	C15	C16	N14	174.4°	179.6°
N17	C15	C16	C11	179.2°	179.9°
N17	C15	N14	C13	177.1°	179.8°
N17	C15	C16	H7	0.8°	0.4°
C15	C16	C11	H7	180.0°	179.6°
C16	C15	N14	C13	2.6°	0.2°
C15	C16	C11	N10	178.2°	179.8°
C15	C16	C11	C12	4.4°	0.5°
C16	C15	N17	H8	149.8°	4.9°
N14	C15	C16	C11	4.9°	0.5°
C15	N14	C13	C12	0.0°	0.0°
C15	N14	C13	H6	180.0°	180.0°
N14	C15	C16	H7	175.1°	179.9°
N14	C15	N17	H8	24.5°	175.5°
C16	C11	N10	C12	173.3°	179.7°
C16	C11	N10	C8	173.2°	26.0°
C16	C11	C12	C13	1.8°	0.3°
C16	C11	N10	H4	6.8°	154.0°
C16	C11	C12	H5	178.2°	179.8°
N14	C13	C12	C11	0.4°	0.0°
N14	C13	C12	H6	180.0°	180.0°
N14	C13	C12	H5	179.6°	180.0°
C11	N10	C8	H4	180.0°	179.9°
C11	N10	C8	C4	176.7°	174.3°
C11	N10	C8	O9	1.1°	5.6°
N10	C11	C12	C13	174.9°	180.0°
N10	C11	C12	H5	5.1°	0.1°
N10	C11	C16	H7	1.8°	0.2°
C8	N10	C11	C12	13.5°	154.3°
N10	C8	C4	C3	78.9°	90.0°
N10	C8	C4	C5	101.2°	90.0°
N10	C8	C4	O9	177.9°	179.9°
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C2	C1	C6	C5	0.1°	0.0°
C1	C2	C3	CL2	178.5°	179.9°
C1	C2	C3	C4	0.4°	0.0°
C2	C1	C6	H3	179.9°	180.0°
C6	C1	C2	C3	0.1°	0.0°
C1	C6	C5	H3	180.0°	180.0°
C1	C6	C5	C4	0.5°	0.0°
C1	C6	C5	CL1	179.5°	180.0°
C6	C1	C2	H2	179.9°	180.0°
C11	C12	C13	H5	180.0°	179.9°
C12	C11	N10	H4	166.5°	25.6°
C11	C12	C13	H6	179.6°	180.0°
C12	C11	C16	H7	175.6°	179.9°
C2	C3	CL2	C4	179.0°	179.9°
C2	C3	C4	C5	1.0°	0.1°
C2	C3	C4	C8	178.9°	180.0°
C3	C2	C1	H1	179.9°	179.7°
C6	C5	C4	C3	1.0°	0.0°
C6	C5	C4	CL1	180.0°	180.0°
C6	C5	C4	C8	178.9°	180.0°
C5	C6	C1	H1	179.9°	179.7°
CL2	C3	C4	C5	178.0°	180.0°
CL2	C3	C4	C8	2.1°	0.0°
CL2	C3	C2	H2	1.5°	0.1°
C3	C4	C5	C8	179.9°	180.0°
C3	C4	C5	CL1	179.0°	180.0°
C3	C4	C8	O9	103.2°	90.0°
C4	C3	C2	H2	179.6°	180.0°
C5	C4	C8	O9	76.7°	90.0°
C4	C5	C6	H3	179.6°	180.0°
CL1	C5	C4	C8	1.1°	0.0°
CL1	C5	C6	H3	0.4°	0.0°
C4	C8	N10	H4	3.3°	5.7°
O9	C8	N10	H4	178.9°	174.3°
H1	C1	C2	H2	0.1°	0.3°
H1	C1	C6	H3	0.1°	0.3°
H5	C12	C13	H6	0.4°	0.0°
H21	C20	C22	H9	144.5°	0.0°
H21	C20	C22	H10	3.3°	145.0°
H21	C20	C23	H24	0.1°	0.0°
H9	C22	C23	H24	144.5°	0.0°
H10	C22	C23	H24	3.3°	145.0°

Release date:	2013-05-29
Definition date:	2012-08-28
Last modified:	2013-05-24
Release status:	REL
Processing site:	RCSB
Derived from:	4GJ2