22T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL21	C14	sing	1.74Å	1.74Å
C14	C13	sing	1.37Å	1.38Å	Aromatic
C14	C7	doub	1.40Å	1.39Å	Aromatic
C13	C10	doub	1.40Å	1.39Å	Aromatic
C10	C11	sing	1.47Å	1.47Å
C10	C9	sing	1.42Å	1.42Å	Aromatic
C11	O13	doub	1.22Å	1.22Å
C11	N20	sing	1.35Å	1.39Å
N20	C12	sing	1.37Å	1.36Å
C12	C15	doub	1.34Å	1.37Å
C9	C8	doub	1.39Å	1.40Å	Aromatic
C9	C15	sing	1.46Å	1.44Å
C8	C7	sing	1.38Å	1.39Å	Aromatic
C7	O9	sing	1.36Å	1.38Å
O9	C5	sing	1.43Å	1.47Å
C5	C6	sing	1.54Å	1.56Å
C5	C4	sing	1.55Å	1.52Å
C6	N1	sing	1.47Å	1.48Å
C4	C3	sing	1.55Å	1.55Å
C3	N1	sing	1.48Å	1.50Å
C13	H13	sing	1.08Å	1.08Å
N20	H20	sing	0.97Å	1.00Å
C12	H12	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C5	H5	sing	1.09Å	1.10Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
C4	H41C	sing	1.09Å	1.10Å
C4	H42C	sing	1.09Å	1.10Å
N1	H1	sing	1.01Å	1.00Å
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL21	C14	C13	118.8°	119.6°
CL21	C14	C7	120.0°	119.6°
C13	C14	C7	121.3°	120.8°
C14	C13	C10	120.0°	119.7°
C14	C13	H13	120.0°	120.2°
C14	C7	C8	119.2°	120.6°
C14	C7	O9	116.0°	119.7°
C13	C10	C11	119.5°	121.9°
C13	C10	C9	119.4°	119.8°
C10	C13	H13	120.0°	120.1°
C11	C10	C9	121.0°	118.3°
C10	C11	O13	123.4°	120.4°
C10	C11	N20	115.3°	119.2°
C10	C9	C8	119.4°	119.7°
C10	C9	C15	119.1°	118.3°
O13	C11	N20	121.2°	120.4°
C11	N20	C12	123.3°	122.3°
C11	N20	H20	118.4°	118.8°
N20	C12	C15	123.4°	122.3°
C12	N20	H20	118.4°	118.8°
N20	C12	H12	118.3°	118.8°
C12	C15	C9	117.9°	119.5°
C15	C12	H12	118.3°	118.8°
C12	C15	H15	121.1°	120.2°
C8	C9	C15	121.4°	122.0°
C9	C8	C7	120.7°	119.4°
C9	C8	H8	119.6°	120.3°
C9	C15	H15	121.0°	120.3°
C8	C7	O9	124.8°	119.7°
C7	C8	H8	119.7°	120.3°
C7	O9	C5	120.1°	117.0°
O9	C5	C6	109.1°	110.7°
O9	C5	C4	104.4°	110.7°
O9	C5	H5	113.1°	110.6°
C6	C5	C4	105.6°	103.0°
C5	C6	N1	108.0°	107.2°
C6	C5	H5	111.7°	110.7°
C5	C6	H61C	109.8°	109.9°
C5	C6	H62C	109.8°	109.9°
C5	C4	C3	103.9°	101.7°
C4	C5	H5	112.4°	110.8°
C5	C4	H41C	110.8°	111.0°
C5	C4	H42C	110.8°	111.0°
C6	N1	C3	107.3°	108.6°
N1	C6	H61C	109.9°	109.9°
N1	C6	H62C	109.8°	109.9°
C6	N1	H1	110.0°	111.0°
C4	C3	N1	107.0°	104.8°
C3	C4	H41C	110.8°	111.0°
C3	C4	H42C	110.8°	111.0°
C4	C3	H31C	110.1°	110.4°
C4	C3	H32C	110.1°	110.4°
C3	N1	H1	110.0°	111.0°
N1	C3	H31C	110.1°	110.3°
N1	C3	H32C	110.1°	110.4°
H61C	C6	H62C	109.5°	110.0°
H41C	C4	H42C	109.5°	110.9°
H31C	C3	H32C	109.5°	110.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL21	C14	C13	C7	178.5°	179.8°
CL21	C14	C13	C10	176.7°	180.0°
CL21	C14	C7	C8	177.2°	179.8°
CL21	C14	C7	O9	3.9°	0.1°
CL21	C14	C13	H13	3.3°	0.1°
C14	C13	C10	H13	180.0°	179.9°
C14	C13	C10	C11	176.1°	180.0°
C14	C13	C10	C9	1.0°	0.0°
C13	C14	C7	C8	1.3°	0.4°
C13	C14	C7	O9	177.6°	179.7°
C7	C14	C13	C10	1.8°	0.2°
C14	C7	C8	C9	0.0°	0.4°
C14	C7	C8	O9	178.8°	179.9°
C14	C7	O9	C5	179.9°	174.8°
C7	C14	C13	H13	178.2°	179.8°
C14	C7	C8	H8	179.9°	179.7°
C13	C10	C11	C9	177.1°	180.0°
C13	C10	C11	O13	10.1°	0.1°
C13	C10	C11	N20	175.0°	180.0°
C13	C10	C9	C8	0.3°	0.0°
C13	C10	C9	C15	177.0°	179.9°
C10	C11	O13	N20	174.6°	179.9°
C10	C11	N20	C12	2.5°	0.1°
C11	C10	C9	C8	177.4°	180.0°
C11	C10	C9	C15	0.1°	0.0°
C11	C10	C13	H13	3.9°	0.0°
C10	C11	N20	H20	177.5°	180.0°
C9	C10	C11	O13	172.8°	180.0°
C9	C10	C11	N20	2.1°	0.0°
C10	C9	C15	C12	1.6°	0.1°
C10	C9	C8	C15	177.2°	179.9°
C10	C9	C8	C7	0.8°	0.2°
C9	C10	C13	H13	179.0°	179.9°
C10	C9	C15	H15	178.4°	180.0°
C10	C9	C8	H8	179.2°	179.9°
O13	C11	N20	C12	172.5°	180.0°
O13	C11	N20	H20	7.5°	0.1°
C11	N20	C12	H20	180.0°	179.9°
C11	N20	C12	C15	0.9°	0.1°
C11	N20	C12	H12	179.1°	180.0°
N20	C12	C15	H12	180.0°	180.0°
N20	C12	C15	C9	1.3°	0.0°
N20	C12	C15	H15	178.7°	180.0°
C12	C15	C9	C8	175.6°	180.0°
C12	C15	C9	H15	180.0°	179.9°
C15	C12	N20	H20	179.1°	180.0°
C9	C8	C7	H8	180.0°	179.9°
C9	C8	C7	O9	178.8°	179.7°
C8	C9	C15	H15	4.4°	0.0°
C15	C9	C8	C7	176.4°	179.9°
C9	C15	C12	H12	178.7°	179.9°
C15	C9	C8	H8	3.6°	0.0°
C8	C7	O9	C5	1.1°	5.3°
C7	O9	C5	C6	92.5°	84.9°
C7	O9	C5	C4	154.9°	161.5°
O9	C7	C8	H8	1.2°	0.2°
C7	O9	C5	H5	32.5°	38.2°
O9	C5	C6	C4	111.7°	118.4°
O9	C5	C6	H5	125.9°	123.1°
O9	C5	C4	H5	123.0°	123.2°
O9	C5	C6	N1	99.5°	140.7°
O9	C5	C4	C3	90.4°	154.0°
O9	C5	C6	H61C	20.3°	21.2°
O9	C5	C6	H62C	140.7°	100.0°
O9	C5	C4	H41C	150.5°	87.9°
O9	C5	C4	H42C	28.7°	35.9°
C6	C5	C4	H5	122.1°	118.5°
C5	C6	N1	H61C	119.8°	119.4°
C5	C6	N1	H62C	119.8°	119.4°
C6	C5	C4	C3	24.6°	35.7°
C5	C6	N1	C3	6.0°	1.0°
C5	C6	H61C	H62C	120.7°	121.1°
C6	C5	C4	H41C	94.5°	153.7°
C6	C5	C4	H42C	143.7°	82.5°
C5	C6	N1	H1	125.7°	121.3°
C4	C5	C6	N1	12.2°	22.3°
C5	C4	C3	H41C	119.1°	118.1°
C5	C4	C3	H42C	119.1°	118.1°
C5	C4	C3	N1	29.0°	37.1°
C4	C5	C6	H61C	132.0°	97.1°
C4	C5	C6	H62C	107.6°	141.7°
C5	C4	H41C	H42C	122.6°	123.9°
C5	C4	C3	H31C	148.7°	81.7°
C5	C4	C3	H32C	90.6°	155.9°
C6	N1	C3	C4	21.8°	24.1°
C6	N1	C3	H1	119.7°	122.3°
N1	C6	C5	H5	134.6°	96.2°
N1	C6	H61C	H62C	120.7°	121.1°
C6	N1	C3	H31C	141.5°	94.8°
C6	N1	C3	H32C	97.8°	143.0°
C4	C3	N1	H31C	119.6°	118.8°
C4	C3	N1	H32C	119.6°	118.9°
C3	C4	C5	H5	146.7°	82.8°
C3	C4	H41C	H42C	122.5°	123.8°
C4	C3	N1	H1	141.5°	98.2°
C4	C3	H31C	H32C	121.1°	122.4°
C3	N1	C6	H61C	113.7°	120.4°
C3	N1	C6	H62C	125.8°	118.4°
N1	C3	C4	H41C	90.1°	155.2°
N1	C3	C4	H42C	148.2°	81.1°
N1	C3	H31C	H32C	121.1°	122.3°
H20	N20	C12	H12	0.9°	0.1°
H12	C12	C15	H15	1.3°	0.0°
H5	C5	C6	H61C	105.6°	144.3°
H5	C5	C6	H62C	14.9°	23.1°
H5	C5	C4	H41C	27.6°	35.3°
H5	C5	C4	H42C	94.2°	159.1°
H61C	C6	N1	H1	5.9°	1.8°
H62C	C6	N1	H1	114.5°	119.3°
H41C	C4	C3	H31C	29.6°	36.4°
H41C	C4	C3	H32C	150.3°	86.0°
H42C	C4	C3	H31C	92.2°	160.1°
H42C	C4	C3	H32C	28.6°	37.8°
H1	N1	C3	H31C	98.9°	143.0°
H1	N1	C3	H32C	21.9°	20.7°

Release date:	2013-05-22
Definition date:	2013-02-05
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	3ZM4