FM5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL2	C9	sing	1.74Å	1.80Å
C9	C10	sing	1.38Å	1.41Å	Aromatic
C9	C8	doub	1.38Å	1.41Å	Aromatic
C10	C11	doub	1.38Å	1.40Å	Aromatic
C11	C6	sing	1.38Å	1.41Å	Aromatic
C8	CL1	sing	1.74Å	1.81Å
C8	C7	sing	1.38Å	1.40Å	Aromatic
C7	C6	doub	1.38Å	1.41Å	Aromatic
C6	C4	sing	1.51Å	1.54Å
C4	PA1	sing	1.82Å	1.82Å
C4	C3	sing	1.53Å	1.53Å
PA1	OP1	sing	1.61Å	1.50Å
PA1	OP2	sing	1.61Å	1.50Å
PA1	OP3	doub	1.48Å	1.50Å
C3	C2	sing	1.53Å	1.53Å
C2	N1	sing	1.46Å	1.47Å
N1	O2	sing	1.42Å	1.40Å
N1	C1	sing	1.35Å	1.35Å
C1	O1	doub	1.21Å	1.22Å
C1	C5	sing	1.51Å	1.51Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C4	H4	sing	1.09Å	1.10Å
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å
OP1	HP1	sing	0.97Å	0.95Å
OP2	HP2	sing	0.97Å	0.95Å
C2	H21C	sing	1.09Å	1.10Å
C2	H22C	sing	1.09Å	1.10Å
C5	H51C	sing	1.09Å	1.10Å
C5	H52C	sing	1.09Å	1.10Å
C5	H53C	sing	1.09Å	1.10Å
O2	HO2C	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL2	C9	C10	119.6°	120.0°
CL2	C9	C8	119.8°	120.0°
C10	C9	C8	120.6°	120.0°
C9	C10	C11	119.9°	120.0°
C9	C10	H10	120.1°	120.0°
C9	C8	CL1	120.4°	120.0°
C9	C8	C7	119.1°	119.9°
C10	C11	C6	120.0°	120.1°
C11	C10	H10	120.0°	120.0°
C10	C11	H11	120.0°	119.9°
C11	C6	C7	119.5°	120.0°
C11	C6	C4	121.2°	120.0°
C6	C11	H11	120.0°	120.0°
CL1	C8	C7	120.5°	120.0°
C8	C7	C6	120.9°	120.0°
C8	C7	H7	119.5°	119.9°
C7	C6	C4	118.2°	120.0°
C6	C7	H7	119.6°	120.1°
C6	C4	PA1	110.9°	109.5°
C6	C4	C3	113.3°	109.5°
C6	C4	H4	106.5°	109.4°
PA1	C4	C3	111.5°	109.5°
C4	PA1	OP1	103.7°	109.4°
C4	PA1	OP2	106.9°	109.5°
C4	PA1	OP3	107.7°	109.5°
PA1	C4	H4	108.5°	109.5°
C4	C3	C2	113.5°	109.5°
C3	C4	H4	105.8°	109.5°
C4	C3	H31C	108.1°	109.5°
C4	C3	H32C	107.2°	109.5°
OP1	PA1	OP2	112.5°	109.5°
OP1	PA1	OP3	112.5°	109.5°
PA1	OP1	HP1	109.5°	114.0°
OP2	PA1	OP3	112.9°	109.5°
PA1	OP2	HP2	109.5°	114.0°
C3	C2	N1	109.9°	109.5°
C2	C3	H31C	108.2°	109.5°
C2	C3	H32C	107.2°	109.4°
C3	C2	H21C	109.3°	109.5°
C3	C2	H22C	109.3°	109.4°
C2	N1	O2	116.6°	120.1°
C2	N1	C1	126.6°	120.0°
N1	C2	H21C	109.4°	109.5°
N1	C2	H22C	109.2°	109.4°
O2	N1	C1	116.8°	120.0°
N1	O2	HO2C	109.5°	114.1°
N1	C1	O1	122.1°	120.0°
N1	C1	C5	118.1°	120.0°
O1	C1	C5	119.8°	120.0°
C1	C5	H51C	109.5°	109.5°
C1	C5	H52C	109.5°	109.5°
C1	C5	H53C	109.4°	109.5°
H31C	C3	H32C	112.7°	109.5°
H21C	C2	H22C	109.8°	109.5°
H51C	C5	H52C	109.5°	109.4°
H51C	C5	H53C	109.4°	109.5°
H52C	C5	H53C	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL2	C9	C10	C8	179.6°	179.7°
CL2	C9	C10	C11	179.9°	180.0°
CL2	C9	C8	CL1	0.3°	0.0°
CL2	C9	C8	C7	179.8°	180.0°
CL2	C9	C10	H10	0.1°	0.0°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C6	0.1°	0.1°
C10	C9	C8	CL1	179.9°	179.8°
C10	C9	C8	C7	0.2°	0.3°
C9	C10	C11	H11	179.8°	180.0°
C8	C9	C10	C11	0.3°	0.3°
C9	C8	CL1	C7	179.9°	179.9°
C9	C8	C7	C6	0.2°	0.0°
C8	C9	C10	H10	179.7°	179.7°
C9	C8	C7	H7	179.8°	180.0°
C10	C11	C6	H11	180.0°	179.9°
C10	C11	C6	C7	0.6°	0.4°
C10	C11	C6	C4	167.1°	180.0°
C11	C6	C7	C8	0.6°	0.4°
C11	C6	C7	C4	168.1°	179.6°
C11	C6	C4	PA1	63.9°	104.9°
C11	C6	C4	C3	62.4°	135.0°
C6	C11	C10	H10	179.9°	179.9°
C11	C6	C7	H7	179.4°	179.7°
C11	C6	C4	H4	178.3°	15.1°
CL1	C8	C7	C6	179.7°	179.9°
CL1	C8	C7	H7	0.3°	0.1°
C8	C7	C6	H7	180.0°	180.0°
C8	C7	C6	C4	167.4°	180.0°
C7	C6	C4	PA1	128.2°	74.7°
C7	C6	C4	C3	105.5°	45.3°
C7	C6	C11	H11	179.4°	179.7°
C7	C6	C4	H4	10.4°	165.3°
C6	C4	PA1	C3	127.3°	120.0°
C6	C4	PA1	H4	116.6°	120.0°
C6	C4	C3	H4	116.3°	120.0°
C6	C4	PA1	OP1	63.9°	65.0°
C6	C4	PA1	OP2	177.0°	175.0°
C6	C4	PA1	OP3	55.5°	55.0°
C6	C4	C3	C2	55.2°	173.5°
C4	C6	C11	H11	12.9°	0.1°
C4	C6	C7	H7	12.6°	0.0°
C6	C4	C3	H31C	175.2°	66.4°
C6	C4	C3	H32C	63.0°	53.6°
PA1	C4	C3	H4	117.7°	120.0°
C4	PA1	OP1	OP2	115.1°	120.0°
C4	PA1	OP1	OP3	116.1°	120.0°
C4	PA1	OP2	OP3	118.2°	120.0°
PA1	C4	C3	C2	178.8°	66.4°
PA1	C4	C3	H31C	58.8°	53.6°
PA1	C4	C3	H32C	62.9°	173.6°
C4	PA1	OP1	HP1	154.0°	66.6°
C4	PA1	OP2	HP2	77.0°	60.0°
C3	C4	PA1	OP1	168.8°	55.0°
C3	C4	PA1	OP2	49.8°	65.0°
C3	C4	PA1	OP3	71.8°	175.0°
C4	C3	C2	H31C	120.0°	120.1°
C4	C3	C2	H32C	118.2°	120.0°
C4	C3	C2	N1	66.3°	173.8°
C4	C3	H31C	H32C	118.3°	120.0°
C4	C3	C2	H21C	173.7°	53.8°
C4	C3	C2	H22C	53.5°	66.3°
OP1	PA1	OP2	OP3	128.6°	120.0°
OP1	PA1	C4	H4	52.7°	175.0°
OP1	PA1	OP2	HP2	169.9°	180.0°
OP2	PA1	C4	H4	66.4°	55.0°
OP2	PA1	OP1	HP1	90.9°	173.4°
OP3	PA1	C4	H4	172.1°	65.0°
OP3	PA1	OP1	HP1	37.9°	53.4°
OP3	PA1	OP2	HP2	41.3°	60.0°
C3	C2	N1	H21C	120.0°	120.1°
C3	C2	N1	H22C	119.9°	120.0°
C3	C2	N1	O2	53.9°	105.0°
C3	C2	N1	C1	128.9°	75.0°
C2	C3	C4	H4	61.1°	53.6°
C2	C3	H31C	H32C	118.4°	119.9°
C3	C2	H21C	H22C	119.8°	120.0°
C2	N1	O2	C1	177.5°	180.0°
C2	N1	C1	O1	163.6°	0.0°
C2	N1	C1	C5	18.0°	180.0°
N1	C2	C3	H31C	53.7°	66.1°
N1	C2	C3	H32C	175.4°	53.8°
N1	C2	H21C	H22C	119.8°	119.9°
C2	N1	O2	HO2C	44.3°	180.0°
O2	N1	C1	O1	19.2°	180.0°
O2	N1	C1	C5	159.2°	0.0°
O2	N1	C2	H21C	66.0°	135.0°
O2	N1	C2	H22C	173.8°	15.0°
N1	C1	O1	C5	178.4°	180.0°
C1	N1	C2	H21C	111.1°	45.0°
C1	N1	C2	H22C	9.0°	165.0°
N1	C1	C5	H51C	142.3°	90.0°
N1	C1	C5	H52C	97.7°	150.0°
N1	C1	C5	H53C	22.4°	30.0°
C1	N1	O2	HO2C	133.2°	0.1°
O1	C1	C5	H51C	39.2°	90.0°
O1	C1	C5	H52C	80.8°	30.0°
O1	C1	C5	H53C	159.2°	150.0°
C1	C5	H51C	H52C	120.0°	120.0°
C1	C5	H51C	H53C	120.0°	120.1°
C1	C5	H52C	H53C	120.0°	120.0°
H10	C10	C11	H11	0.2°	0.0°
H4	C4	C3	H31C	58.9°	173.6°
H4	C4	C3	H32C	179.3°	66.3°
H31C	C3	C2	H21C	66.4°	173.8°
H31C	C3	C2	H22C	173.5°	53.8°
H32C	C3	C2	H21C	55.4°	66.2°
H32C	C3	C2	H22C	64.7°	173.8°
H51C	C5	H52C	H53C	120.0°	120.0°

Definition date:	2010-12-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2Y1G