Q1G

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C20	sing	1.54Å	1.54Å
C19	C18	sing	1.54Å	1.57Å
C20	C21	sing	1.54Å	1.54Å
O15	S05	doub	1.42Å	1.46Å
O14	S05	doub	1.42Å	1.45Å
S05	N04	sing	1.66Å	1.71Å
S05	C06	sing	1.76Å	1.76Å
C18	C21	sing	1.54Å	1.57Å
C18	C22	sing	1.47Å	1.46Å
C18	C17	sing	1.51Å	1.60Å
C16	C17	doub	1.38Å	1.42Å	Aromatic
C16	C03	sing	1.39Å	1.41Å	Aromatic
C22	N23	trip	1.14Å	1.16Å
N04	C03	sing	1.40Å	1.45Å
C17	C24	sing	1.38Å	1.41Å	Aromatic
C07	C06	doub	1.38Å	1.40Å	Aromatic
C07	C08	sing	1.38Å	1.40Å	Aromatic
C06	C12	sing	1.39Å	1.40Å	Aromatic
C03	C02	doub	1.39Å	1.40Å	Aromatic
BR9	C08	sing	1.89Å	1.89Å
C08	C10	doub	1.38Å	1.39Å	Aromatic
C12	O13	sing	1.36Å	1.37Å
C12	C11	doub	1.39Å	1.39Å	Aromatic
C24	C25	doub	1.38Å	1.40Å	Aromatic
C02	C25	sing	1.39Å	1.38Å	Aromatic
C02	O01	sing	1.36Å	1.37Å
C10	C11	sing	1.38Å	1.40Å	Aromatic
C16	H1	sing	1.08Å	1.08Å
C19	H2	sing	1.09Å	1.10Å
C19	H3	sing	1.09Å	1.10Å
C20	H4	sing	1.09Å	1.10Å
C20	H5	sing	1.09Å	1.10Å
C21	H6	sing	1.09Å	1.10Å
C21	H7	sing	1.09Å	1.10Å
C24	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
O01	H10	sing	0.97Å	0.95Å
N04	H11	sing	0.97Å	1.00Å
C07	H12	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
O13	H14	sing	0.97Å	0.95Å
C25	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C19	C18	88.1°	87.1°
C19	C20	C21	87.2°	87.1°
C20	C19	H2	114.5°	113.6°
C20	C19	H3	114.5°	113.6°
C19	C20	H4	114.7°	113.6°
C19	C20	H5	114.7°	113.6°
C19	C18	C21	84.9°	87.1°
C19	C18	C22	114.0°	113.6°
C19	C18	C17	118.3°	113.7°
C18	C19	H2	114.5°	113.6°
C18	C19	H3	114.6°	113.6°
C20	C21	C18	88.1°	87.1°
C21	C20	H4	114.7°	113.6°
C21	C20	H5	114.7°	113.6°
C20	C21	H6	114.5°	113.6°
C20	C21	H7	114.5°	113.7°
O15	S05	O14	121.5°	123.2°
O15	S05	N04	107.0°	106.4°
O15	S05	C06	107.1°	106.4°
O14	S05	N04	108.8°	106.4°
O14	S05	C06	106.1°	106.4°
N04	S05	C06	105.2°	107.2°
S05	N04	C03	121.2°	120.0°
S05	N04	H11	106.5°	120.0°
S05	C06	C07	119.5°	120.0°
S05	C06	C12	119.7°	120.0°
C21	C18	C22	112.2°	113.6°
C21	C18	C17	115.8°	113.6°
C18	C21	H6	114.5°	113.6°
C18	C21	H7	114.5°	113.7°
C22	C18	C17	109.8°	112.9°
C18	C22	N23	179.2°	180.0°
C18	C17	C16	123.7°	119.9°
C18	C17	C24	120.1°	119.9°
C17	C16	C03	121.9°	120.0°
C16	C17	C24	116.1°	120.1°
C17	C16	H1	119.1°	120.0°
C16	C03	N04	120.3°	120.1°
C16	C03	C02	119.2°	119.8°
C03	C16	H1	119.0°	120.0°
N04	C03	C02	120.4°	120.1°
C03	N04	H11	106.4°	120.0°
C17	C24	C25	122.5°	120.2°
C17	C24	H8	118.8°	119.9°
C06	C07	C08	118.8°	120.0°
C07	C06	C12	120.8°	120.0°
C06	C07	H12	120.6°	120.0°
C07	C08	BR9	120.0°	120.0°
C07	C08	C10	120.8°	120.1°
C08	C07	H12	120.6°	120.0°
C06	C12	O13	123.5°	120.1°
C06	C12	C11	119.8°	119.8°
C03	C02	C25	120.6°	119.8°
C03	C02	O01	122.1°	120.1°
BR9	C08	C10	119.1°	119.9°
C08	C10	C11	119.9°	120.0°
C08	C10	H13	120.1°	120.0°
O13	C12	C11	116.7°	120.1°
C12	O13	H14	109.5°	114.0°
C12	C11	C10	119.8°	120.0°
C12	C11	H9	120.1°	120.0°
C24	C25	C02	119.6°	120.0°
C25	C24	H8	118.7°	119.9°
C24	C25	H15	120.2°	120.0°
C25	C02	O01	117.3°	120.0°
C02	C25	H15	120.2°	120.0°
C02	O01	H10	109.5°	114.0°
C10	C11	H9	120.1°	120.0°
C11	C10	H13	120.0°	120.0°
H2	C19	H3	109.4°	112.9°
H4	C20	H5	109.5°	112.9°
H6	C21	H7	109.5°	112.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C19	C18	H2	116.2°	114.5°
C20	C19	C18	H3	116.2°	114.5°
C19	C20	C21	H4	116.0°	114.5°
C19	C20	C21	H5	116.0°	114.5°
C20	C19	C18	C21	25.2°	25.4°
C20	C19	C18	C22	86.8°	89.1°
C20	C19	C18	C17	141.9°	140.0°
C20	C19	H2	H3	130.1°	131.2°
C19	C20	H4	H5	130.6°	131.2°
C19	C20	C21	H6	141.9°	89.1°
C19	C20	C21	H7	90.5°	140.0°
C19	C18	C21	C22	113.9°	114.5°
C19	C18	C21	C17	119.1°	114.6°
C19	C18	C22	C17	135.3°	131.3°
C19	C18	C17	C16	11.5°	152.5°
C19	C18	C22	N23	89.1°	99.6°
C19	C18	C17	C24	167.7°	27.2°
C18	C19	H2	H3	130.2°	131.3°
C18	C19	C20	H4	90.2°	89.1°
C18	C19	C20	H5	141.7°	140.0°
C19	C18	C21	H6	141.4°	89.1°
C19	C18	C21	H7	90.9°	140.1°
C20	C21	C18	H6	116.2°	114.5°
C20	C21	C18	H7	116.2°	114.6°
C20	C21	C18	C22	88.6°	89.1°
C20	C21	C18	C17	144.3°	140.1°
C21	C20	C19	H2	90.4°	140.0°
C21	C20	C19	H3	142.0°	89.2°
C21	C20	H4	H5	130.7°	131.3°
C20	C21	H6	H7	130.1°	131.3°
O15	S05	O14	N04	124.8°	122.9°
O15	S05	O14	C06	122.4°	123.0°
O15	S05	N04	C06	113.7°	113.5°
O15	S05	N04	C03	44.9°	45.3°
O15	S05	C06	C07	12.1°	3.7°
O15	S05	C06	C12	169.0°	176.7°
O15	S05	N04	H11	76.7°	134.6°
O14	S05	N04	C06	113.4°	113.5°
O14	S05	N04	C03	177.9°	178.3°
O14	S05	C06	C07	119.1°	129.3°
O14	S05	C06	C12	59.8°	50.4°
O14	S05	N04	H11	56.3°	1.7°
S05	N04	C03	C16	76.3°	29.9°
S05	N04	C03	H11	121.6°	180.0°
N04	S05	C06	C07	125.6°	117.2°
N04	S05	C06	C12	55.4°	63.2°
S05	N04	C03	C02	106.0°	150.2°
C06	S05	N04	C03	68.8°	68.2°
S05	C06	C07	C12	178.9°	179.7°
S05	C06	C07	C08	179.7°	179.7°
S05	C06	C12	O13	0.9°	0.0°
S05	C06	C12	C11	179.8°	180.0°
C06	S05	N04	H11	169.6°	111.8°
S05	C06	C07	H12	0.3°	0.4°
C21	C18	C22	C17	130.3°	131.2°
C21	C18	C17	C16	110.0°	54.9°
C21	C18	C22	N23	5.3°	162.9°
C21	C18	C17	C24	69.1°	124.8°
C21	C18	C19	H2	91.0°	139.9°
C21	C18	C19	H3	141.4°	89.1°
C18	C21	C20	H4	90.2°	89.1°
C18	C21	C20	H5	141.7°	139.9°
C18	C21	H6	H7	130.2°	131.2°
C22	C18	C17	C16	121.7°	76.3°
C22	C18	C17	C24	59.2°	104.1°
C22	C18	C19	H2	157.0°	25.4°
C22	C18	C19	H3	29.4°	156.4°
C22	C18	C21	H6	27.6°	156.4°
C22	C18	C21	H7	155.2°	25.6°
C18	C17	C16	C24	179.2°	179.7°
C18	C17	C16	C03	179.9°	180.0°
C17	C18	C22	N23	135.6°	31.7°
C18	C17	C24	C25	179.5°	180.0°
C18	C17	C16	H1	0.1°	0.1°
C17	C18	C19	H2	25.7°	105.5°
C17	C18	C19	H3	101.9°	25.4°
C17	C18	C21	H6	99.5°	25.5°
C17	C18	C21	H7	28.2°	105.3°
C18	C17	C24	H8	0.5°	0.1°
C17	C16	C03	H1	180.0°	179.9°
C17	C16	C03	N04	179.2°	179.9°
C17	C16	C03	C02	1.5°	0.0°
C16	C17	C24	C25	0.3°	0.3°
C16	C17	C24	H8	179.7°	179.8°
C16	C03	N04	C02	177.7°	179.9°
C03	C16	C17	C24	0.9°	0.3°
C16	C03	C02	C25	1.3°	0.3°
C16	C03	C02	O01	179.3°	180.0°
C16	C03	N04	H11	45.3°	150.2°
N04	C03	C02	C25	179.1°	179.8°
N04	C03	C02	O01	1.6°	0.1°
N04	C03	C16	H1	0.8°	0.0°
C17	C24	C25	H8	180.0°	179.9°
C17	C24	C25	C02	0.2°	0.0°
C24	C17	C16	H1	179.0°	179.8°
C17	C24	C25	H15	179.8°	180.0°
C06	C07	C08	H12	180.0°	179.9°
C06	C07	C08	BR9	179.7°	180.0°
C06	C07	C08	C10	0.4°	0.0°
C07	C06	C12	O13	179.8°	179.7°
C07	C06	C12	C11	0.8°	0.3°
C08	C07	C06	C12	0.8°	0.0°
C07	C08	BR9	C10	179.9°	180.0°
C07	C08	C10	C11	0.0°	0.3°
C07	C08	C10	H13	180.0°	179.9°
C06	C12	O13	C11	179.4°	180.0°
C06	C12	C11	C10	0.4°	0.6°
C06	C12	C11	H9	179.6°	180.0°
C12	C06	C07	H12	179.2°	180.0°
C06	C12	O13	H14	180.0°	85.0°
C03	C02	C25	C24	0.7°	0.3°
C03	C02	C25	O01	179.4°	179.7°
C02	C03	C16	H1	178.5°	179.9°
C03	C02	O01	H10	180.0°	90.3°
C02	C03	N04	H11	132.4°	29.8°
C03	C02	C25	H15	179.3°	179.7°
BR9	C08	C10	C11	179.9°	179.7°
BR9	C08	C07	H12	0.3°	0.1°
BR9	C08	C10	H13	0.1°	0.0°
C08	C10	C11	C12	0.0°	0.6°
C08	C10	C11	H13	180.0°	179.7°
C08	C10	C11	H9	180.0°	180.0°
C10	C08	C07	H12	179.6°	180.0°
O13	C12	C11	C10	179.8°	179.4°
O13	C12	C11	H9	0.2°	0.0°
C12	C11	C10	H9	180.0°	179.4°
C12	C11	C10	H13	180.0°	179.7°
C11	C12	O13	H14	0.6°	95.0°
C24	C25	C02	H15	180.0°	180.0°
C24	C25	C02	O01	179.9°	180.0°
C02	C25	C24	H8	179.8°	180.0°
C25	C02	O01	H10	0.7°	90.0°
O01	C02	C25	H15	0.1°	0.0°
H2	C19	C20	H4	153.6°	25.4°
H2	C19	C20	H5	25.5°	105.5°
H3	C19	C20	H4	26.0°	156.3°
H3	C19	C20	H5	102.1°	25.4°
H4	C20	C21	H6	26.0°	156.3°
H4	C20	C21	H7	153.6°	25.5°
H5	C20	C21	H6	102.1°	25.4°
H5	C20	C21	H7	25.5°	105.5°
H8	C24	C25	H15	0.2°	0.1°
H9	C11	C10	H13	0.0°	0.3°

Release date:	2019-12-04
Definition date:	2019-09-06
Last modified:	2019-11-29
Release status:	REL
Processing site:	RCSB
Derived from:	6U8O