4R0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C6	sing	1.74Å	1.72Å
C	C1	sing	1.51Å	1.50Å
C6	C1	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.38Å	1.40Å	Aromatic
C2	C3	doub	1.39Å	1.41Å	Aromatic
C4	C3	sing	1.39Å	1.41Å	Aromatic
C3	N	sing	1.40Å	1.40Å
N	C7	sing	1.38Å	1.39Å
C7	N1	doub	1.32Å	1.34Å	Aromatic
C7	N3	sing	1.36Å	1.35Å	Aromatic
N1	C8	sing	1.34Å	1.37Å	Aromatic
O	C9	doub	1.22Å	1.22Å
N3	C9	sing	1.35Å	1.42Å
N3	N2	sing	1.40Å	1.39Å	Aromatic
C9	N4	sing	1.35Å	1.38Å
C8	N2	doub	1.31Å	1.33Å	Aromatic
C8	N5	sing	1.39Å	1.32Å
N4	C10	sing	1.47Å	1.47Å
C10	C11	sing	1.53Å	1.51Å
C10	C12	sing	1.53Å	1.52Å
C2	H3	sing	1.08Å	1.08Å
C10	H8	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
N4	H7	sing	0.97Å	1.00Å
N5	H15	sing	0.97Å	1.00Å
N5	H16	sing	0.97Å	1.00Å
N	H6	sing	0.97Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C6	C1	118.3°	119.9°
CL	C6	C5	118.2°	120.0°
C	C1	C6	122.7°	120.0°
C	C1	C2	119.8°	120.0°
C1	C	H	109.5°	109.5°
C1	C	H2	109.5°	109.5°
C1	C	H1	109.5°	109.5°
C1	C6	C5	123.3°	120.1°
C6	C1	C2	117.5°	120.1°
C6	C5	C4	119.2°	120.1°
C6	C5	H5	120.4°	119.9°
C1	C2	C3	121.3°	119.9°
C1	C2	H3	119.4°	120.1°
C5	C4	C3	118.7°	119.9°
C5	C4	H4	120.7°	120.1°
C4	C5	H5	120.4°	119.9°
C2	C3	C4	119.9°	119.9°
C2	C3	N	114.7°	120.1°
C3	C2	H3	119.3°	120.0°
C4	C3	N	125.3°	120.0°
C3	C4	H4	120.7°	120.0°
C3	N	C7	130.6°	120.0°
C3	N	H6	114.7°	120.0°
N	C7	N1	129.9°	126.1°
N	C7	N3	118.7°	126.1°
C7	N	H6	114.7°	120.0°
N1	C7	N3	111.4°	107.8°
C7	N1	C8	101.5°	109.7°
C7	N3	C9	127.7°	126.9°
C7	N3	N2	108.8°	106.3°
N1	C8	N2	116.1°	109.3°
N1	C8	N5	120.5°	125.4°
O	C9	N3	120.1°	120.0°
O	C9	N4	124.2°	120.0°
C9	N3	N2	123.4°	126.9°
N3	C9	N4	115.7°	120.0°
N3	N2	C8	102.2°	107.0°
C9	N4	C10	120.2°	120.0°
C9	N4	H7	119.9°	120.0°
N2	C8	N5	123.3°	125.4°
C8	N5	H15	109.5°	119.9°
C8	N5	H16	109.5°	120.0°
N4	C10	C11	109.4°	109.5°
N4	C10	C12	110.3°	109.5°
N4	C10	H8	108.7°	109.4°
C10	N4	H7	119.9°	120.0°
C11	C10	C12	112.3°	109.5°
C11	C10	H8	108.1°	109.5°
C10	C11	H10	109.5°	109.5°
C10	C11	H9	109.5°	109.5°
C10	C11	H11	109.4°	109.5°
C12	C10	H8	108.0°	109.4°
C10	C12	H12	109.5°	109.4°
C10	C12	H14	109.5°	109.5°
C10	C12	H13	109.5°	109.5°
H10	C11	H9	109.4°	109.5°
H10	C11	H11	109.5°	109.5°
H9	C11	H11	109.4°	109.4°
H12	C12	H14	109.5°	109.5°
H12	C12	H13	109.4°	109.5°
H14	C12	H13	109.5°	109.5°
H15	N5	H16	109.5°	120.1°
H	C	H2	109.5°	109.5°
H	C	H1	109.5°	109.5°
H2	C	H1	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C6	C1	C	3.3°	0.3°
CL	C6	C1	C5	176.4°	180.0°
CL	C6	C1	C2	177.9°	180.0°
CL	C6	C5	C4	175.4°	180.0°
CL	C6	C5	H5	4.6°	0.0°
C	C1	C6	C2	178.8°	179.7°
C	C1	C6	C5	179.7°	179.7°
C	C1	C2	C3	179.3°	179.7°
C	C1	C2	H3	0.7°	0.2°
C1	C	H	H2	120.0°	120.0°
C1	C	H	H1	120.0°	120.0°
C1	C	H2	H1	120.0°	120.0°
C1	C6	C5	C4	1.0°	0.0°
C6	C1	C2	C3	1.9°	0.0°
C6	C1	C2	H3	178.1°	180.0°
C1	C6	C5	H5	179.0°	180.0°
C6	C1	C	H	90.6°	90.3°
C6	C1	C	H2	149.4°	29.7°
C6	C1	C	H1	29.4°	149.7°
C5	C6	C1	C2	1.5°	0.0°
C6	C5	C4	H5	180.0°	179.9°
C6	C5	C4	C3	3.1°	0.0°
C6	C5	C4	H4	176.9°	180.0°
C1	C2	C3	H3	180.0°	180.0°
C1	C2	C3	C4	0.2°	0.0°
C1	C2	C3	N	178.7°	180.0°
C2	C1	C	H	90.6°	90.0°
C2	C1	C	H2	29.4°	150.0°
C2	C1	C	H1	149.4°	30.0°
C5	C4	C3	C2	2.8°	0.0°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	N	176.1°	179.9°
C2	C3	C4	N	178.8°	180.0°
C2	C3	N	C7	177.8°	150.5°
C2	C3	N	H6	2.2°	29.5°
C2	C3	C4	H4	177.2°	180.0°
C4	C3	N	C7	3.3°	29.5°
C4	C3	C2	H3	179.8°	180.0°
C4	C3	N	H6	176.7°	150.6°
C3	C4	C5	H5	176.9°	180.0°
C3	N	C7	H6	180.0°	180.0°
C3	N	C7	N1	3.2°	5.5°
C3	N	C7	N3	176.6°	174.8°
N	C3	C2	H3	1.3°	0.0°
N	C3	C4	H4	4.0°	0.1°
N	C7	N1	N3	179.8°	179.8°
N	C7	N1	C8	177.8°	179.8°
N	C7	N3	C9	0.8°	0.2°
N	C7	N3	N2	177.9°	179.7°
N1	C7	N3	C9	179.1°	180.0°
N1	C7	N3	N2	2.3°	0.0°
C7	N1	C8	N2	1.7°	0.0°
C7	N1	C8	N5	177.6°	180.0°
N1	C7	N	H6	176.8°	174.5°
N3	C7	N1	C8	2.3°	0.0°
C7	N3	C9	O	0.5°	0.0°
C7	N3	C9	N2	178.5°	179.9°
C7	N3	C9	N4	177.4°	180.0°
C7	N3	N2	C8	1.1°	0.0°
N3	C7	N	H6	3.4°	5.2°
N1	C8	N2	N3	0.4°	0.0°
N1	C8	N2	N5	175.7°	180.0°
N1	C8	N5	H15	0.0°	180.0°
N1	C8	N5	H16	120.0°	0.1°
O	C9	N3	N4	177.9°	180.0°
O	C9	N3	N2	178.9°	179.9°
O	C9	N4	C10	2.1°	0.0°
O	C9	N4	H7	177.8°	179.9°
C9	N3	N2	C8	179.8°	180.0°
N3	C9	N4	C10	179.9°	180.0°
N3	C9	N4	H7	0.1°	0.0°
N2	N3	C9	N4	1.1°	0.0°
N3	N2	C8	N5	176.2°	180.0°
C9	N4	C10	H7	180.0°	179.9°
C9	N4	C10	C11	85.8°	85.0°
C9	N4	C10	C12	150.2°	155.0°
C9	N4	C10	H8	32.0°	35.0°
N2	C8	N5	H15	175.6°	0.0°
N2	C8	N5	H16	64.4°	179.9°
C8	N5	H15	H16	120.0°	179.9°
N4	C10	C11	C12	122.8°	120.0°
N4	C10	C11	H8	118.2°	120.0°
N4	C10	C12	H8	118.6°	120.0°
N4	C10	C11	H10	180.0°	60.0°
N4	C10	C11	H9	60.0°	180.0°
N4	C10	C11	H11	60.0°	60.0°
N4	C10	C12	H12	180.0°	60.0°
N4	C10	C12	H14	60.0°	60.0°
N4	C10	C12	H13	60.0°	179.9°
C11	C10	C12	H8	119.0°	120.0°
C10	C11	H10	H9	120.0°	120.1°
C10	C11	H10	H11	120.0°	120.0°
C10	C11	H9	H11	119.9°	120.0°
C11	C10	C12	H12	57.7°	60.0°
C11	C10	C12	H14	62.3°	180.0°
C11	C10	C12	H13	177.6°	60.0°
C11	C10	N4	H7	94.2°	94.9°
C12	C10	C11	H10	57.2°	60.0°
C12	C10	C11	H9	177.2°	60.0°
C12	C10	C11	H11	62.9°	180.0°
C10	C12	H12	H14	120.0°	120.0°
C10	C12	H12	H13	120.0°	120.0°
C10	C12	H14	H13	120.0°	120.0°
C12	C10	N4	H7	29.8°	25.1°
H8	C10	C11	H10	61.8°	180.0°
H8	C10	C11	H9	58.2°	60.0°
H8	C10	C11	H11	178.1°	60.0°
H8	C10	C12	H12	61.4°	179.9°
H8	C10	C12	H14	178.6°	60.0°
H8	C10	C12	H13	58.6°	60.0°
H8	C10	N4	H7	148.0°	145.0°
H10	C11	H9	H11	120.0°	120.0°
H12	C12	H14	H13	120.0°	120.1°
H4	C4	C5	H5	3.1°	0.0°
H	C	H2	H1	120.0°	120.0°

Release date:	2016-05-04
Definition date:	2015-05-13
Last modified:	2016-04-29
Release status:	REL
Processing site:	EBI
Derived from:	4ZSJ