TQ1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.40Å	1.41Å	Aromatic
C1	C5	doub	1.35Å	1.37Å	Aromatic
C7	C8	sing	1.36Å	1.33Å	Aromatic
C7	C6	doub	1.40Å	1.44Å	Aromatic
C8	C9	doub	1.40Å	1.43Å	Aromatic
C2	C3	doub	1.36Å	1.38Å	Aromatic
C19	C6	sing	1.40Å	1.34Å	Aromatic
C19	C18	doub	1.39Å	1.48Å	Aromatic
C5	N4	sing	1.36Å	1.37Å	Aromatic
C6	C3	sing	1.48Å	1.41Å	Aromatic
C9	C18	sing	1.40Å	1.47Å	Aromatic
C9	C10	sing	1.47Å	1.34Å
C18	N17	sing	1.39Å	1.29Å
C3	N4	sing	1.37Å	1.37Å	Aromatic
C11	C10	doub	1.35Å	1.43Å
C11	C12	sing	1.46Å	1.33Å
C10	C20	sing	1.51Å	1.48Å
C12	N13	doub	1.31Å	1.27Å
C12	N17	sing	1.38Å	1.37Å
C15	N14	sing	1.35Å	1.37Å
C15	N17	sing	1.35Å	1.53Å
C15	O16	doub	1.22Å	1.22Å
C20	O21	sing	1.43Å	1.42Å
N13	N14	sing	1.40Å	1.37Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
N4	H4	sing	0.97Å	1.00Å
C11	H11	sing	1.08Å	1.08Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
N14	H14	sing	0.97Å	1.00Å
O21	H21	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C5	106.7°	107.7°
C1	C2	C3	108.2°	107.3°
C2	C1	H1	126.6°	126.1°
C1	C2	H2	125.9°	126.3°
C1	C5	N4	108.3°	108.5°
C5	C1	H1	126.6°	126.2°
C1	C5	H5	125.9°	125.7°
C8	C7	C6	122.2°	120.4°
C7	C8	C9	120.9°	120.1°
C8	C7	H7	118.9°	119.8°
C7	C8	H8	119.6°	120.0°
C7	C6	C19	121.2°	120.2°
C7	C6	C3	123.9°	119.9°
C6	C7	H7	118.9°	119.8°
C8	C9	C18	118.6°	120.0°
C8	C9	C10	124.9°	120.2°
C9	C8	H8	119.5°	119.9°
C2	C3	C6	133.0°	126.1°
C2	C3	N4	107.0°	107.9°
C3	C2	H2	125.9°	126.4°
C6	C19	C18	119.6°	119.7°
C19	C6	C3	114.9°	119.9°
C6	C19	H19	120.2°	120.1°
C19	C18	C9	117.5°	119.7°
C19	C18	N17	123.2°	120.1°
C18	C19	H19	120.2°	120.2°
C5	N4	C3	109.8°	108.6°
N4	C5	H5	125.8°	125.8°
C5	N4	H4	125.1°	125.7°
C6	C3	N4	119.9°	126.1°
C18	C9	C10	116.4°	119.8°
C9	C18	N17	119.3°	120.3°
C9	C10	C11	122.2°	119.4°
C9	C10	C20	121.8°	120.4°
C18	N17	C12	123.3°	120.4°
C18	N17	C15	131.4°	131.3°
C3	N4	H4	125.1°	125.7°
C10	C11	C12	117.6°	119.9°
C11	C10	C20	116.0°	120.3°
C10	C11	H11	121.2°	120.1°
C11	C12	N13	126.3°	131.4°
C11	C12	N17	121.1°	120.3°
C12	C11	H11	121.2°	120.0°
C10	C20	O21	106.4°	109.5°
C10	C20	H201	110.5°	109.5°
C10	C20	H202	110.5°	109.5°
N13	C12	N17	112.6°	108.3°
C12	N13	N14	108.5°	108.0°
C12	N17	C15	105.2°	108.3°
N14	C15	N17	100.5°	107.8°
N14	C15	O16	135.8°	126.1°
C15	N14	N13	113.2°	107.6°
C15	N14	H14	123.4°	126.1°
N17	C15	O16	123.6°	126.1°
O21	C20	H201	110.5°	109.5°
O21	C20	H202	110.5°	109.4°
C20	O21	H21	109.5°	114.1°
N13	N14	H14	123.4°	126.2°
H201	C20	H202	108.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C5	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C2	C1	C5	N4	0.0°	0.0°
C1	C2	C3	C6	178.7°	180.0°
C1	C2	C3	N4	0.1°	0.0°
C2	C1	C5	H5	180.0°	180.0°
C5	C1	C2	C3	0.1°	0.0°
C1	C5	N4	H5	180.0°	180.0°
C1	C5	N4	C3	0.0°	0.0°
C5	C1	C2	H2	179.9°	180.0°
C1	C5	N4	H4	180.0°	179.9°
C8	C7	C6	H7	180.0°	179.6°
C7	C8	C9	H8	180.0°	179.9°
C8	C7	C6	C19	0.4°	0.0°
C8	C7	C6	C3	179.3°	180.0°
C7	C8	C9	C18	0.3°	0.1°
C7	C8	C9	C10	179.7°	180.0°
C6	C7	C8	C9	0.0°	0.1°
C7	C6	C3	C2	168.6°	0.0°
C7	C6	C19	C3	179.0°	180.0°
C7	C6	C19	C18	0.5°	0.0°
C7	C6	C3	N4	9.9°	180.0°
C6	C7	C8	H8	180.0°	180.0°
C7	C6	C19	H19	179.5°	180.0°
C8	C9	C18	C19	0.2°	0.0°
C8	C9	C18	C10	179.5°	180.0°
C8	C9	C18	N17	179.2°	180.0°
C8	C9	C10	C11	178.8°	180.0°
C8	C9	C10	C20	1.0°	0.0°
C9	C8	C7	H7	180.0°	179.7°
C2	C3	C6	C19	10.3°	180.0°
C2	C3	N4	C5	0.1°	0.0°
C2	C3	C6	N4	178.5°	180.0°
C3	C2	C1	H1	179.9°	179.7°
C2	C3	N4	H4	180.0°	179.9°
C6	C19	C18	H19	180.0°	180.0°
C6	C19	C18	C9	0.1°	0.0°
C6	C19	C18	N17	179.6°	180.0°
C19	C6	C3	N4	171.2°	0.0°
C19	C6	C7	H7	179.6°	179.6°
C18	C19	C6	C3	179.5°	180.0°
C19	C18	C9	N17	179.4°	180.0°
C19	C18	C9	C10	179.7°	180.0°
C19	C18	N17	C12	178.8°	180.0°
C19	C18	N17	C15	1.6°	0.1°
C5	N4	C3	C6	178.9°	180.0°
C5	N4	C3	H4	180.0°	179.9°
N4	C5	C1	H1	180.0°	179.7°
C6	C3	C2	H2	1.2°	0.0°
C3	C6	C7	H7	0.7°	0.4°
C3	C6	C19	H19	0.5°	0.0°
C6	C3	N4	H4	1.1°	0.1°
C18	C9	C10	C11	0.6°	0.0°
C18	C9	C10	C20	178.4°	180.0°
C9	C18	N17	C12	0.6°	0.0°
C9	C18	N17	C15	177.8°	179.9°
C18	C9	C8	H8	179.7°	180.0°
C9	C18	C19	H19	179.8°	180.0°
C10	C9	C18	N17	0.3°	0.0°
C9	C10	C11	C20	177.9°	180.0°
C9	C10	C11	C12	0.1°	0.0°
C9	C10	C20	O21	72.9°	180.0°
C10	C9	C8	H8	0.3°	0.1°
C9	C10	C11	H11	179.9°	180.0°
C9	C10	C20	H201	167.1°	60.0°
C9	C10	C20	H202	47.1°	60.0°
C18	N17	C12	C11	1.1°	0.0°
C18	N17	C12	N13	178.5°	180.0°
C18	N17	C12	C15	177.9°	180.0°
C18	N17	C15	N14	178.7°	180.0°
C18	N17	C15	O16	0.2°	0.0°
N17	C18	C19	H19	0.4°	0.0°
N4	C3	C2	H2	179.9°	180.0°
C3	N4	C5	H5	180.0°	180.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	N13	178.8°	180.0°
C10	C11	C12	N17	0.8°	0.0°
C11	C10	C20	O21	105.0°	0.0°
C11	C10	C20	H201	15.0°	120.0°
C11	C10	C20	H202	135.0°	120.0°
C12	C11	C10	C20	178.0°	180.0°
C11	C12	N13	N17	179.6°	179.9°
C11	C12	N17	C15	179.0°	180.0°
C11	C12	N13	N14	179.7°	179.9°
C10	C20	O21	H201	120.0°	120.0°
C10	C20	O21	H202	120.0°	120.0°
C20	C10	C11	H11	1.9°	0.0°
C10	C20	H201	H202	121.2°	120.0°
C10	C20	O21	H21	180.0°	180.0°
C12	N13	N14	C15	0.9°	0.1°
N13	C12	N17	C15	0.6°	0.1°
N13	C12	C11	H11	1.2°	0.1°
C12	N13	N14	H14	179.1°	179.9°
C12	N17	C15	N14	1.1°	0.0°
C12	N17	C15	O16	177.5°	179.9°
N17	C12	N13	N14	0.1°	0.1°
N17	C12	C11	H11	179.3°	180.0°
N14	C15	N17	O16	178.5°	179.9°
C15	N14	N13	H14	180.0°	180.0°
N17	C15	N14	N13	1.2°	0.0°
N17	C15	N14	H14	178.8°	180.0°
O16	C15	N14	N13	177.0°	180.0°
O16	C15	N14	H14	3.0°	0.0°
O21	C20	H201	H202	121.3°	119.9°
H1	C1	C2	H2	0.1°	0.3°
H1	C1	C5	H5	0.0°	0.3°
H5	C5	N4	H4	0.0°	0.1°
H7	C7	C8	H8	0.0°	0.4°
H201	C20	O21	H21	60.0°	59.9°
H202	C20	O21	H21	60.0°	60.0°

Definition date:	2011-03-30
Last modified:	2012-03-09
Release status:	REL
Processing site:	EBI
Derived from:	2YER