3HT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	doub	1.39Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C7	C6	sing	1.39Å	1.39Å	Aromatic
C6	N9	sing	1.40Å	1.35Å	Aromatic
C8	C7	doub	1.38Å	1.41Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C3	C8	sing	1.39Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
N9	C10	sing	1.36Å	1.33Å	Aromatic
C10	N11	doub	1.30Å	1.35Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C12	C13	sing	1.40Å	1.40Å	Aromatic
C14	C13	doub	1.36Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C16	C15	doub	1.39Å	1.38Å	Aromatic
C18	C15	sing	1.48Å	1.46Å
C15	C14	sing	1.40Å	1.39Å	Aromatic
N9	C17	sing	1.38Å	1.33Å	Aromatic
C16	C17	sing	1.39Å	1.39Å	Aromatic
C17	C12	doub	1.41Å	1.40Å	Aromatic
S22	C21	doub	1.71Å	1.72Å
O32	C21	sing	1.34Å	1.35Å
C21	N20	sing	1.35Å	1.34Å
N20	N19	sing	1.40Å	1.40Å
N20	HN20	sing	0.97Å	1.00Å
C18	N19	doub	1.30Å	1.36Å
O32	C18	sing	1.35Å	1.37Å
C14	H14	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
N11	C12	sing	1.36Å	1.35Å	Aromatic
O2	C3	sing	1.36Å	1.38Å
C1	O2	sing	1.43Å	1.43Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	118.7°	120.0°
C3	C4	H4	120.6°	120.0°
C4	C3	C8	118.0°	120.0°
C4	C3	O2	118.2°	120.0°
C5	C4	H4	120.6°	120.0°
C4	C5	C6	125.9°	120.0°
C4	C5	H5	117.1°	120.0°
C6	C5	H5	117.0°	120.0°
C5	C6	C7	113.8°	120.0°
C5	C6	N9	117.7°	120.0°
C7	C6	N9	128.4°	120.0°
C6	C7	C8	122.3°	120.0°
C6	C7	H7	118.9°	120.0°
C6	N9	C10	119.5°	126.4°
C6	N9	C17	128.0°	126.4°
C8	C7	H7	118.9°	120.0°
C7	C8	C3	121.3°	120.0°
C7	C8	H8	119.3°	119.9°
C3	C8	H8	119.4°	120.0°
C8	C3	O2	123.9°	119.9°
N9	C10	N11	107.2°	110.1°
N9	C10	H10	126.4°	124.9°
C10	N9	C17	112.1°	107.2°
N11	C10	H10	126.4°	125.0°
C10	N11	C12	108.1°	109.7°
C12	C13	C14	119.1°	120.0°
C12	C13	H13	120.4°	120.0°
C13	C12	C17	120.9°	119.7°
C13	C12	N11	130.9°	133.3°
C14	C13	H13	120.4°	120.0°
C13	C14	C15	119.1°	120.6°
C13	C14	H14	120.4°	119.7°
C16	C15	C18	118.0°	119.9°
C16	C15	C14	122.5°	120.1°
C15	C16	C17	118.6°	119.6°
C15	C16	H16	120.7°	120.2°
C18	C15	C14	119.5°	120.0°
C15	C18	N19	126.2°	125.4°
C15	C18	O32	122.6°	125.4°
C15	C14	H14	120.5°	119.7°
N9	C17	C16	135.9°	134.0°
N9	C17	C12	104.3°	106.1°
C16	C17	C12	119.8°	120.0°
C17	C16	H16	120.7°	120.2°
C17	C12	N11	108.2°	106.9°
S22	C21	O32	120.9°	126.3°
S22	C21	N20	123.2°	126.3°
O32	C21	N20	115.9°	107.4°
C21	O32	C18	102.3°	108.9°
C21	N20	N19	103.0°	106.9°
C21	N20	HN20	128.5°	126.6°
N19	N20	HN20	128.5°	126.5°
N20	N19	C18	107.5°	107.7°
N19	C18	O32	111.2°	109.1°
C3	O2	C1	122.8°	117.0°
O2	C1	H1	109.5°	109.4°
O2	C1	H1A	109.5°	109.5°
O2	C1	H1B	109.5°	109.5°
H1	C1	H1A	109.4°	109.4°
H1	C1	H1B	109.5°	109.5°
H1A	C1	H1B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H4	180.0°	179.7°
C3	C4	C5	C6	0.7°	0.3°
C3	C4	C5	H5	179.3°	179.7°
C4	C3	C8	C7	0.1°	0.6°
C4	C3	C8	O2	179.2°	179.4°
C4	C3	C8	H8	179.9°	179.7°
C4	C3	O2	C1	161.5°	180.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	1.3°	0.0°
C4	C5	C6	N9	179.5°	180.0°
C5	C4	C3	C8	0.1°	0.6°
C5	C4	C3	O2	179.3°	180.0°
H4	C4	C5	C6	179.3°	180.0°
H4	C4	C5	H5	0.7°	0.0°
H4	C4	C3	C8	179.9°	179.7°
H4	C4	C3	O2	0.7°	0.3°
C5	C6	C7	N9	179.1°	180.0°
C5	C6	C7	C8	1.3°	0.0°
C5	C6	C7	H7	178.7°	179.9°
C5	C6	N9	C10	53.1°	50.0°
C5	C6	N9	C17	119.3°	130.0°
H5	C5	C6	C7	178.7°	180.0°
H5	C5	C6	N9	0.5°	0.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C3	0.7°	0.3°
C6	C7	C8	H8	179.3°	180.0°
C7	C6	N9	C10	127.8°	130.0°
C7	C6	N9	C17	59.8°	50.0°
N9	C6	C7	C8	179.6°	180.0°
N9	C6	C7	H7	0.4°	0.0°
C6	N9	C10	C17	173.5°	180.0°
C6	N9	C10	N11	176.6°	180.0°
C6	N9	C10	H10	3.4°	0.3°
C6	N9	C17	C16	6.9°	0.2°
C6	N9	C17	C12	175.5°	179.8°
C7	C8	C3	H8	180.0°	179.7°
C7	C8	C3	O2	179.2°	180.0°
H7	C7	C8	C3	179.3°	179.7°
H7	C7	C8	H8	0.7°	0.1°
C8	C3	O2	C1	19.3°	0.6°
H8	C8	C3	O2	0.8°	0.3°
N9	C10	N11	H10	180.0°	179.7°
C10	N9	C17	C16	179.8°	179.8°
C10	N9	C17	C12	2.7°	0.2°
N9	C10	N11	C12	2.1°	0.2°
C10	N11	C12	C13	179.5°	179.6°
N11	C10	N9	C17	3.1°	0.0°
C10	N11	C12	C17	0.5°	0.4°
H10	C10	N9	C17	176.9°	179.7°
H10	C10	N11	C12	177.9°	179.9°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	1.1°	0.0°
C13	C12	C17	N9	178.7°	179.6°
C13	C12	C17	C16	0.7°	0.0°
C13	C12	C17	N11	180.0°	180.0°
C12	C13	C14	H14	178.9°	180.0°
C13	C14	C15	C16	1.0°	0.0°
C13	C14	C15	C18	179.5°	179.9°
C13	C14	C15	H14	180.0°	180.0°
C14	C13	C12	C17	0.9°	0.1°
C14	C13	C12	N11	179.0°	180.0°
H13	C13	C14	C15	178.9°	180.0°
H13	C13	C12	C17	179.1°	180.0°
H13	C13	C14	H14	1.1°	0.1°
H13	C13	C12	N11	1.0°	0.0°
C16	C15	C18	C14	178.6°	179.9°
C15	C16	C17	N9	177.8°	179.6°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C12	0.5°	0.0°
C16	C15	C18	N19	154.3°	0.4°
C16	C15	C18	O32	28.4°	180.0°
C16	C15	C14	H14	179.0°	180.0°
C18	C15	C16	C17	179.2°	180.0°
C15	C18	O32	C21	179.1°	180.0°
C15	C18	N19	N20	178.4°	179.8°
C15	C18	N19	O32	177.6°	179.6°
C18	C15	C14	H14	0.5°	0.0°
C18	C15	C16	H16	0.8°	0.0°
C14	C15	C16	C17	0.7°	0.0°
C14	C15	C18	N19	27.2°	179.6°
C14	C15	C18	O32	150.2°	0.0°
C14	C15	C16	H16	179.3°	180.0°
N9	C17	C16	C12	177.3°	179.5°
N9	C17	C16	H16	2.2°	0.4°
N9	C17	C12	N11	1.3°	0.4°
C16	C17	C12	N11	179.3°	180.0°
C12	C17	C16	H16	179.5°	180.0°
S22	C21	O32	N20	179.5°	179.8°
S22	C21	N20	N19	179.5°	180.0°
S22	C21	N20	HN20	0.5°	0.0°
S22	C21	O32	C18	179.0°	179.9°
O32	C21	N20	N19	1.0°	0.2°
O32	C21	N20	HN20	179.0°	179.8°
C21	O32	C18	N19	1.3°	0.3°
C21	N20	N19	HN20	180.0°	180.0°
C21	N20	N19	C18	0.1°	0.0°
N20	C21	O32	C18	1.5°	0.3°
N20	N19	C18	O32	0.8°	0.2°
HN20	N20	N19	C18	179.9°	180.0°
C3	O2	C1	H1	158.9°	180.0°
C3	O2	C1	H1A	39.0°	60.0°
C3	O2	C1	H1B	81.0°	60.0°
O2	C1	H1	H1A	120.0°	120.0°
O2	C1	H1	H1B	120.0°	120.0°
O2	C1	H1A	H1B	120.0°	120.1°
H1	C1	H1A	H1B	120.0°	120.0°

Definition date:	2008-11-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3F88