2J2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C3	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
N	C3	sing	1.37Å	1.35Å	Aromatic
N	C4	sing	1.37Å	1.36Å	Aromatic
O	C10	doub	1.21Å	1.33Å
C3	C2	sing	1.42Å	1.48Å	Aromatic
C12	C	doub	1.39Å	1.39Å	Aromatic
C10	O1	sing	1.34Å	1.22Å
C10	C9	sing	1.51Å	1.50Å
C9	C4	sing	1.51Å	1.48Å
C9	C8	sing	1.53Å	1.53Å
C4	C5	doub	1.35Å	1.48Å	Aromatic
C	C1	sing	1.38Å	1.40Å	Aromatic
C	CL	sing	1.74Å	1.79Å
C2	C5	sing	1.45Å	1.47Å	Aromatic
C2	C1	doub	1.40Å	1.39Å	Aromatic
C8	C7	sing	1.53Å	1.54Å
C5	C6	sing	1.51Å	1.50Å
C7	C6	sing	1.53Å	1.53Å
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
O1	H7	sing	0.97Å	0.95Å
C9	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.08Å	1.08Å
N	H10	sing	0.97Å	1.00Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C11	C12	119.6°	117.1°
C11	C3	N	132.5°	132.1°
C11	C3	C2	118.0°	120.7°
C3	C11	H11	120.2°	121.4°
C11	C12	C	121.6°	122.2°
C12	C11	H11	120.2°	121.5°
C11	C12	H12	119.2°	118.9°
C3	N	C4	110.9°	109.8°
N	C3	C2	109.4°	107.2°
C3	N	H10	124.5°	125.1°
N	C4	C9	126.6°	126.5°
N	C4	C5	110.1°	109.8°
C4	N	H10	124.5°	125.1°
O	C10	O1	118.4°	120.1°
O	C10	C9	120.0°	120.0°
C3	C2	C5	105.3°	106.0°
C3	C2	C1	121.1°	121.3°
C12	C	C1	121.5°	121.9°
C12	C	CL	116.7°	119.0°
C	C12	H12	119.2°	118.9°
O1	C10	C9	121.6°	120.0°
C10	O1	H7	109.5°	116.9°
C10	C9	C4	108.7°	109.6°
C10	C9	C8	110.7°	109.6°
C10	C9	H8	108.7°	109.6°
C4	C9	C8	111.3°	108.7°
C9	C4	C5	123.2°	123.7°
C4	C9	H8	109.0°	109.6°
C9	C8	C7	115.3°	109.5°
C9	C8	H5	108.0°	109.5°
C9	C8	H6	108.0°	109.5°
C8	C9	H8	108.3°	109.7°
C4	C5	C2	104.2°	107.1°
C4	C5	C6	123.9°	124.4°
C1	C	CL	121.8°	119.1°
C	C1	C2	118.1°	116.8°
C	C1	H9	120.9°	121.6°
C5	C2	C1	133.6°	132.7°
C2	C5	C6	132.0°	128.5°
C2	C1	H9	120.9°	121.6°
C8	C7	C6	114.0°	109.3°
C8	C7	H3	108.3°	109.5°
C8	C7	H4	108.3°	109.5°
C7	C8	H5	108.0°	109.5°
C7	C8	H6	108.0°	109.4°
C5	C6	C7	108.7°	108.6°
C5	C6	H1	109.6°	109.6°
C5	C6	H2	109.7°	109.6°
C7	C6	H1	109.7°	109.6°
C7	C6	H2	109.6°	109.7°
C6	C7	H3	108.3°	109.5°
C6	C7	H4	108.3°	109.5°
H1	C6	H2	109.5°	109.6°
H3	C7	H4	109.5°	109.5°
H5	C8	H6	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C11	C12	H11	180.0°	179.9°
C11	C3	N	C2	179.6°	179.5°
C11	C3	N	C4	179.6°	179.9°
C3	C11	C12	C	0.3°	0.8°
C11	C3	C2	C5	179.7°	179.8°
C11	C3	C2	C1	0.5°	0.2°
C11	C3	N	H10	0.4°	0.5°
C3	C11	C12	H12	179.7°	179.9°
C12	C11	C3	N	179.7°	180.0°
C12	C11	C3	C2	0.8°	0.6°
C11	C12	C	H12	180.0°	179.3°
C11	C12	C	C1	0.5°	0.6°
C11	C12	C	CL	179.8°	180.0°
C3	N	C4	H10	180.0°	179.6°
C3	N	C4	C9	179.9°	179.8°
C3	N	C4	C5	0.0°	0.5°
N	C3	C2	C5	0.1°	0.2°
N	C3	C2	C1	179.8°	179.8°
N	C3	C11	H11	0.3°	0.1°
C4	N	C3	C2	0.0°	0.4°
N	C4	C9	C10	65.7°	43.7°
N	C4	C9	C5	180.0°	179.7°
N	C4	C9	C8	172.1°	163.5°
N	C4	C5	C2	0.1°	0.3°
N	C4	C5	C6	179.9°	179.7°
N	C4	C9	H8	52.7°	76.6°
O	C10	O1	C9	179.9°	180.0°
O	C10	C9	C4	162.2°	0.0°
O	C10	C9	C8	75.2°	119.1°
O	C10	O1	H7	0.0°	0.0°
O	C10	C9	H8	43.7°	120.3°
C3	C2	C5	C4	0.1°	0.1°
C3	C2	C1	C	0.2°	0.0°
C3	C2	C5	C1	179.7°	180.0°
C3	C2	C5	C6	179.9°	179.9°
C3	C2	C1	H9	179.8°	179.9°
C2	C3	N	H10	180.0°	180.0°
C2	C3	C11	H11	179.2°	179.5°
C12	C	C1	CL	179.3°	179.4°
C12	C	C1	C2	0.7°	0.2°
C12	C	C1	H9	179.3°	179.7°
C	C12	C11	H11	179.7°	179.3°
O1	C10	C9	C4	17.9°	180.0°
O1	C10	C9	C8	104.7°	60.8°
O1	C10	C9	H8	136.4°	59.7°
C10	C9	C4	C8	122.2°	119.8°
C10	C9	C4	H8	118.4°	120.3°
C10	C9	C8	H8	119.2°	120.4°
C10	C9	C4	C5	114.4°	136.6°
C10	C9	C8	C7	85.2°	169.9°
C10	C9	C8	H5	35.7°	70.1°
C10	C9	C8	H6	154.0°	49.9°
C9	C10	O1	H7	179.9°	180.0°
C4	C9	C8	H8	119.8°	119.8°
C9	C4	C5	C2	179.9°	180.0°
C4	C9	C8	C7	35.9°	50.1°
C9	C4	C5	C6	0.1°	0.1°
C4	C9	C8	H5	156.7°	170.1°
C4	C9	C8	H6	85.0°	69.8°
C9	C4	N	H10	0.0°	0.2°
C8	C9	C4	C5	7.8°	16.8°
C9	C8	C7	H5	120.9°	120.0°
C9	C8	C7	H6	120.9°	120.0°
C9	C8	C7	C6	58.6°	70.0°
C9	C8	C7	H3	62.1°	49.9°
C9	C8	C7	H4	179.3°	170.0°
C9	C8	H5	H6	117.4°	120.0°
C4	C5	C2	C6	179.9°	180.0°
C4	C5	C2	C1	179.8°	179.9°
C4	C5	C6	C7	18.8°	16.5°
C4	C5	C6	H1	101.0°	136.3°
C4	C5	C6	H2	138.7°	103.3°
C5	C4	C9	H8	127.2°	103.1°
C5	C4	N	H10	180.0°	179.9°
C	C1	C2	C5	179.5°	179.9°
C	C1	C2	H9	180.0°	179.9°
C1	C	C12	H12	179.5°	179.9°
CL	C	C1	C2	180.0°	179.6°
CL	C	C1	H9	0.0°	0.3°
CL	C	C12	H12	0.2°	0.7°
C2	C5	C6	C7	161.1°	163.4°
C2	C5	C6	H1	79.0°	43.7°
C2	C5	C6	H2	41.2°	76.7°
C5	C2	C1	H9	0.5°	0.1°
C1	C2	C5	C6	0.2°	0.1°
C8	C7	C6	C5	46.2°	49.7°
C8	C7	C6	H3	120.7°	119.9°
C8	C7	C6	H4	120.7°	120.0°
C8	C7	C6	H1	73.6°	169.5°
C8	C7	C6	H2	166.1°	70.1°
C8	C7	H3	H4	118.0°	120.1°
C7	C8	H5	H6	117.3°	120.0°
C7	C8	C9	H8	155.7°	69.7°
C5	C6	C7	H1	119.9°	119.8°
C5	C6	C7	H2	119.9°	119.8°
C5	C6	H1	H2	120.4°	120.4°
C5	C6	C7	H3	74.4°	70.1°
C5	C6	C7	H4	166.9°	169.8°
C7	C6	H1	H2	120.3°	120.5°
C6	C7	H3	H4	117.9°	120.1°
C6	C7	C8	H5	179.5°	170.0°
C6	C7	C8	H6	62.3°	50.0°
H1	C6	C7	H3	165.7°	49.6°
H1	C6	C7	H4	47.1°	70.5°
H2	C6	C7	H3	45.5°	170.1°
H2	C6	C7	H4	73.2°	49.9°
H3	C7	C8	H5	58.8°	70.1°
H3	C7	C8	H6	177.1°	169.9°
H4	C7	C8	H5	59.9°	50.0°
H4	C7	C8	H6	58.4°	70.0°
H5	C8	C9	H8	83.4°	50.3°
H6	C8	C9	H8	34.8°	170.4°
H11	C11	C12	H12	0.3°	0.0°

Release date:	2013-11-06
Definition date:	2013-10-24
Last modified:	2013-11-01
Release status:	REL
Processing site:	RCSB
Derived from:	4N9A