U73

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O11	C10	doub	1.22Å	1.23Å
C10	N9	sing	1.33Å	1.33Å
C10	C12	sing	1.51Å	1.51Å
N9	C3	doub	1.33Å	1.50Å
C3	N4	sing	1.36Å	1.38Å	Aromatic
C3	S2	sing	1.73Å	1.75Å	Aromatic
N4	C5	sing	1.36Å	1.28Å	Aromatic
N4	H4	sing	0.97Å	1.02Å
C5	C1	doub	1.34Å	1.34Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
S2	C1	sing	1.78Å	1.68Å	Aromatic
C1	C6	sing	1.51Å	1.52Å
C6	C8	sing	1.53Å	1.54Å
C6	C7	sing	1.53Å	1.52Å
C6	H6	sing	1.09Å	1.11Å
C8	H8C1	sing	1.09Å	1.12Å
C8	H8C2	sing	1.09Å	1.12Å
C8	H8C3	sing	1.09Å	1.12Å
C7	H7C1	sing	1.09Å	1.12Å
C7	H7C2	sing	1.09Å	1.12Å
C7	H7C3	sing	1.09Å	1.12Å
C12	C13	sing	1.51Å	1.49Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.11Å
C13	C14	doub	1.39Å	1.38Å	Aromatic
C13	C18	sing	1.38Å	1.37Å	Aromatic
C14	C15	sing	1.39Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C16	doub	1.38Å	1.37Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	N17	sing	1.32Å	1.34Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
N17	C18	doub	1.32Å	1.33Å	Aromatic
C18	H18	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O11	C10	N9	122.3°	120.0°
O11	C10	C12	120.5°	120.0°
N9	C10	C12	117.0°	120.0°
C10	N9	C3	125.3°	120.0°
C10	C12	C13	114.9°	109.5°
C10	C12	H121	110.2°	109.4°
C10	C12	H122	110.3°	109.5°
N9	C3	N4	123.9°	128.9°
N9	C3	S2	119.4°	128.9°
N4	C3	S2	116.2°	102.2°
C3	N4	C5	106.5°	119.0°
C3	N4	H4	126.8°	120.5°
C3	S2	C1	84.8°	98.3°
C5	N4	H4	126.7°	120.5°
N4	C5	C1	118.1°	118.7°
N4	C5	H5	120.9°	120.6°
C1	C5	H5	121.0°	120.7°
C5	C1	S2	114.0°	101.9°
C5	C1	C6	122.5°	129.1°
S2	C1	C6	123.4°	129.1°
C1	C6	C8	109.1°	109.5°
C1	C6	C7	114.2°	109.5°
C1	C6	H6	107.0°	109.5°
C8	C6	C7	112.0°	109.5°
C8	C6	H6	107.0°	109.4°
C6	C8	H8C1	109.1°	109.5°
C6	C8	H8C2	112.3°	109.5°
C6	C8	H8C3	112.4°	109.4°
C7	C6	H6	107.1°	109.5°
C6	C7	H7C1	114.2°	109.4°
C6	C7	H7C2	110.5°	109.5°
C6	C7	H7C3	110.5°	109.5°
H8C1	C8	H8C2	112.4°	109.5°
H8C1	C8	H8C3	112.3°	109.5°
H8C2	C8	H8C3	98.1°	109.4°
H7C1	C7	H7C2	110.5°	109.5°
H7C1	C7	H7C3	110.5°	109.5°
H7C2	C7	H7C3	99.8°	109.5°
C13	C12	H121	110.2°	109.5°
C13	C12	H122	110.2°	109.5°
C12	C13	C14	120.6°	120.4°
C12	C13	C18	119.3°	120.5°
H121	C12	H122	100.0°	109.5°
C14	C13	C18	120.1°	119.1°
C13	C14	C15	118.6°	118.4°
C13	C14	H14	120.7°	120.8°
C13	C18	N17	119.8°	120.8°
C13	C18	H18	120.1°	119.6°
C15	C14	H14	120.7°	120.8°
C14	C15	C16	119.0°	119.2°
C14	C15	H15	120.5°	120.4°
C16	C15	H15	120.5°	120.4°
C15	C16	N17	120.7°	120.7°
C15	C16	H16	119.6°	119.7°
N17	C16	H16	119.6°	119.6°
C16	N17	C18	121.7°	121.7°
N17	C18	H18	120.1°	119.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O11	C10	N9	C12	174.9°	180.0°
O11	C10	N9	C3	5.8°	0.0°
O11	C10	C12	C13	78.8°	0.0°
O11	C10	C12	H121	46.5°	120.0°
O11	C10	C12	H122	155.9°	120.0°
C10	N9	C3	N4	177.9°	180.0°
C10	N9	C3	S2	6.5°	0.3°
N9	C10	C12	C13	106.2°	180.0°
N9	C10	C12	H121	128.5°	60.0°
N9	C10	C12	H122	19.0°	60.0°
C12	C10	N9	C3	179.3°	180.0°
C10	C12	C13	H121	125.3°	120.0°
C10	C12	C13	H122	125.3°	120.0°
C10	C12	H121	H122	116.1°	120.0°
C10	C12	C13	C14	87.7°	90.0°
C10	C12	C13	C18	92.3°	90.3°
N9	C3	N4	S2	171.7°	179.8°
N9	C3	N4	C5	178.0°	180.0°
N9	C3	N4	H4	2.1°	0.0°
N9	C3	S2	C1	176.9°	179.9°
C3	N4	C5	H4	180.0°	180.0°
C3	N4	C5	C1	4.7°	0.1°
C3	N4	C5	H5	175.3°	180.0°
N4	C3	S2	C1	4.8°	0.3°
S2	C3	N4	C5	6.3°	0.2°
S2	C3	N4	H4	173.7°	179.8°
C3	S2	C1	C5	2.0°	0.3°
C3	S2	C1	C6	180.0°	179.9°
N4	C5	C1	H5	180.0°	180.0°
N4	C5	C1	S2	1.3°	0.3°
N4	C5	C1	C6	176.8°	180.0°
H4	N4	C5	C1	175.3°	180.0°
H4	N4	C5	H5	4.7°	0.0°
C5	C1	S2	C6	178.0°	179.7°
C5	C1	C6	C8	92.7°	120.0°
C5	C1	C6	C7	141.1°	120.0°
C5	C1	C6	H6	22.8°	0.1°
H5	C5	C1	S2	178.7°	179.8°
H5	C5	C1	C6	3.2°	0.1°
S2	C1	C6	C8	85.2°	60.4°
S2	C1	C6	C7	41.0°	59.7°
S2	C1	C6	H6	159.3°	179.7°
C1	C6	C8	C7	127.5°	120.1°
C1	C6	C8	H6	115.5°	120.0°
C1	C6	C7	H6	118.3°	120.0°
C1	C6	C8	H8C1	180.0°	180.0°
C1	C6	C8	H8C2	54.7°	59.9°
C1	C6	C8	H8C3	54.7°	60.0°
C1	C6	C7	H7C1	180.0°	60.0°
C1	C6	C7	H7C2	54.7°	60.0°
C1	C6	C7	H7C3	54.7°	180.0°
C8	C6	C7	H6	117.0°	119.9°
C6	C8	H8C1	H8C2	125.3°	120.0°
C6	C8	H8C1	H8C3	125.3°	120.0°
C6	C8	H8C2	H8C3	118.3°	119.9°
C8	C6	C7	H7C1	55.3°	60.1°
C8	C6	C7	H7C2	70.0°	180.0°
C8	C6	C7	H7C3	179.4°	59.9°
C7	C6	C8	H8C1	52.5°	60.0°
C7	C6	C8	H8C2	177.8°	180.0°
C7	C6	C8	H8C3	72.7°	60.1°
C6	C7	H7C1	H7C2	125.3°	119.9°
C6	C7	H7C1	H7C3	125.3°	120.0°
C6	C7	H7C2	H7C3	116.3°	120.0°
H6	C6	C8	H8C1	64.5°	60.0°
H6	C6	C8	H8C2	60.8°	60.1°
H6	C6	C8	H8C3	170.2°	180.0°
H6	C6	C7	H7C1	61.7°	180.0°
H6	C6	C7	H7C2	173.0°	60.1°
H6	C6	C7	H7C3	63.5°	60.0°
H8C1	C8	H8C2	H8C3	118.2°	120.0°
H7C1	C7	H7C2	H7C3	116.3°	120.1°
C13	C12	H121	H122	116.1°	120.0°
C12	C13	C14	C18	180.0°	179.6°
C12	C13	C14	C15	178.9°	180.0°
C12	C13	C14	H14	1.1°	0.1°
C12	C13	C18	N17	178.8°	179.7°
C12	C13	C18	H18	1.2°	0.4°
H121	C12	C13	C14	37.5°	29.9°
H121	C12	C13	C18	142.5°	149.7°
H122	C12	C13	C14	147.0°	150.0°
H122	C12	C13	C18	33.0°	29.6°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.0°	0.0°
C13	C14	C15	H15	180.0°	179.9°
C14	C13	C18	N17	1.2°	0.7°
C14	C13	C18	H18	178.8°	180.0°
C18	C13	C14	C15	1.1°	0.4°
C18	C13	C14	H14	178.9°	179.7°
C13	C18	N17	C16	0.2°	0.6°
C13	C18	N17	H18	180.0°	179.3°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	N17	1.0°	0.0°
C14	C15	C16	H16	179.0°	180.0°
H14	C14	C15	C16	180.0°	180.0°
H14	C14	C15	H15	0.0°	0.0°
C15	C16	N17	H16	180.0°	180.0°
C15	C16	N17	C18	1.0°	0.3°
H15	C15	C16	N17	179.0°	180.0°
H15	C15	C16	H16	1.1°	0.0°
C16	N17	C18	H18	179.8°	180.0°
H16	C16	N17	C18	179.0°	179.7°

Definition date:	2005-06-06
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2BTR