BCG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.56Å
C1	C7	sing	1.55Å	1.55Å
C1	N1	sing	1.49Å	1.55Å
C1	H1	sing	1.09Å	1.11Å
C2	C3	sing	1.53Å	1.56Å
C2	C15	sing	1.51Å	1.54Å
C2	H2	sing	1.09Å	1.11Å
C3	C4	sing	1.57Å	1.48Å
C3	O1	sing	1.45Å	1.46Å
C3	H3	sing	1.09Å	1.12Å
C4	C5	sing	1.54Å	1.61Å
C4	H41	sing	1.09Å	1.12Å
C4	H42	sing	1.09Å	1.11Å
C5	C6	sing	1.55Å	1.54Å
C5	N1	sing	1.49Å	1.50Å
C5	H5	sing	1.09Å	1.12Å
C6	C7	sing	1.54Å	1.64Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.12Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.12Å
C8	C9	sing	1.48Å	1.49Å
C8	O1	sing	1.35Å	1.30Å
C8	O2	doub	1.21Å	1.22Å
C9	C10	sing	1.40Å	1.43Å	Aromatic
C9	C14	doub	1.40Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.46Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	sing	1.38Å	1.42Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	doub	1.38Å	1.44Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	sing	1.38Å	1.41Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	H14	sing	1.08Å	1.10Å
C15	O3	sing	1.34Å	1.19Å
C15	O4	doub	1.21Å	1.29Å
C16	N1	sing	1.47Å	1.53Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.11Å
C16	H163	sing	1.09Å	1.12Å
O3	HO3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C7	112.8°	107.8°
C2	C1	N1	107.9°	107.8°
C2	C1	H1	107.1°	112.1°
C1	C2	C3	107.5°	108.9°
C1	C2	C15	113.6°	109.6°
C1	C2	H2	109.3°	109.6°
C7	C1	N1	105.4°	104.2°
C7	C1	H1	109.5°	112.2°
C1	C7	C6	102.4°	104.8°
C1	C7	H71	114.9°	110.3°
C1	C7	H72	114.9°	110.4°
N1	C1	H1	114.3°	112.3°
C1	N1	C5	101.1°	103.5°
C1	N1	C16	111.3°	106.7°
C3	C2	C15	113.0°	109.6°
C3	C2	H2	109.9°	109.6°
C2	C3	C4	116.0°	109.2°
C2	C3	O1	109.8°	109.5°
C2	C3	H3	105.0°	109.4°
C15	C2	H2	103.4°	109.6°
C2	C15	O3	127.5°	120.0°
C2	C15	O4	109.5°	120.0°
C4	C3	O1	110.7°	109.7°
C4	C3	H3	104.0°	109.6°
C3	C4	C5	109.5°	108.2°
C3	C4	H41	112.2°	109.6°
C3	C4	H42	112.2°	109.6°
O1	C3	H3	111.1°	109.4°
C3	O1	C8	124.7°	120.1°
C5	C4	H41	112.2°	110.1°
C5	C4	H42	112.2°	109.7°
C4	C5	C6	112.4°	108.4°
C4	C5	N1	105.1°	107.3°
C4	C5	H5	109.4°	112.2°
H41	C4	H42	98.2°	109.7°
C6	C5	N1	105.8°	104.2°
C6	C5	H5	108.7°	112.2°
C5	C6	C7	104.5°	104.8°
C5	C6	H61	114.1°	110.4°
C5	C6	H62	114.1°	110.5°
N1	C5	H5	115.6°	112.2°
C5	N1	C16	116.1°	106.8°
C7	C6	H61	114.1°	110.4°
C7	C6	H62	114.1°	110.3°
C6	C7	H71	114.9°	110.4°
C6	C7	H72	114.9°	110.4°
H61	C6	H62	96.4°	110.4°
H71	C7	H72	95.6°	110.4°
C9	C8	O1	111.8°	120.1°
C9	C8	O2	122.3°	120.0°
C8	C9	C10	121.2°	120.2°
C8	C9	C14	117.8°	120.2°
O1	C8	O2	125.8°	120.0°
C10	C9	C14	120.9°	119.7°
C9	C10	C11	118.0°	119.8°
C9	C10	H10	120.0°	120.1°
C9	C14	C13	122.0°	119.9°
C9	C14	H14	118.4°	120.1°
C11	C10	H10	122.0°	120.1°
C10	C11	C12	119.7°	120.2°
C10	C11	H11	121.6°	119.9°
C12	C11	H11	118.6°	120.0°
C11	C12	C13	121.0°	120.3°
C11	C12	H12	118.8°	119.8°
C13	C12	H12	120.3°	119.8°
C12	C13	C14	118.4°	120.1°
C12	C13	H13	121.6°	119.9°
C14	C13	H13	120.0°	119.9°
C13	C14	H14	119.6°	120.1°
O3	C15	O4	123.0°	120.0°
C15	O3	HO3	127.5°	120.1°
N1	C16	H161	111.3°	109.5°
N1	C16	H162	111.5°	109.5°
N1	C16	H163	111.5°	109.6°
H161	C16	H162	111.6°	109.4°
H161	C16	H163	111.4°	109.4°
H162	C16	H163	98.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C7	N1	117.5°	114.4°
C2	C1	C7	H1	119.2°	123.9°
C2	C1	N1	H1	119.0°	124.0°
C1	C2	C3	C15	126.1°	119.8°
C1	C2	C3	H2	118.9°	119.8°
C1	C2	C15	H2	118.3°	120.2°
C1	C2	C3	C4	46.9°	53.9°
C1	C2	C3	O1	173.3°	174.0°
C1	C2	C3	H3	67.3°	66.1°
C2	C1	N1	C5	76.5°	72.8°
C2	C1	C7	C6	90.6°	89.2°
C2	C1	C7	H71	144.2°	29.7°
C2	C1	C7	H72	34.6°	151.9°
C1	C2	C15	O3	127.9°	180.0°
C1	C2	C15	O4	53.8°	0.0°
C2	C1	N1	C16	159.6°	174.8°
C7	C1	N1	H1	120.2°	121.7°
C7	C1	C2	C3	56.5°	47.7°
C7	C1	C2	C15	177.7°	167.6°
C7	C1	C2	H2	62.7°	72.2°
C1	C7	C6	C5	0.4°	0.0°
C7	C1	N1	C5	44.3°	41.6°
C1	C7	C6	H71	125.2°	118.8°
C1	C7	C6	H72	125.3°	118.9°
C1	C7	C6	H61	124.9°	118.9°
C1	C7	C6	H62	125.6°	118.9°
C1	C7	H71	H72	120.8°	122.2°
C7	C1	N1	C16	79.6°	70.8°
N1	C1	C2	C3	59.4°	64.3°
N1	C1	C2	C15	66.4°	55.6°
N1	C1	C2	H2	178.7°	175.8°
C1	N1	C5	C4	75.1°	73.1°
C1	N1	C5	C6	43.9°	41.6°
C1	N1	C5	C16	120.6°	112.4°
C1	N1	C5	H5	164.2°	163.2°
N1	C1	C7	C6	26.9°	25.2°
N1	C1	C7	H71	98.3°	144.0°
N1	C1	C7	H72	152.1°	93.7°
C1	N1	C16	H161	179.9°	54.9°
C1	N1	C16	H162	54.7°	174.8°
C1	N1	C16	H163	54.8°	65.1°
H1	C1	C2	C3	177.1°	171.6°
H1	C1	C2	C15	57.1°	68.5°
H1	C1	C2	H2	57.8°	51.8°
H1	C1	N1	C5	164.5°	163.3°
H1	C1	C7	C6	150.2°	146.9°
H1	C1	C7	H71	25.0°	94.3°
H1	C1	C7	H72	84.6°	28.0°
H1	C1	N1	C16	40.6°	50.9°
C3	C2	C15	H2	118.8°	120.3°
C2	C3	C4	O1	125.9°	120.0°
C2	C3	C4	H3	114.8°	119.8°
C2	C3	O1	H3	115.7°	119.8°
C2	C3	C4	C5	48.3°	54.2°
C2	C3	C4	H41	173.6°	65.8°
C2	C3	C4	H42	76.9°	173.8°
C2	C3	O1	C8	59.4°	150.0°
C3	C2	C15	O3	109.2°	60.5°
C3	C2	C15	O4	69.0°	119.5°
C15	C2	C3	C4	79.2°	66.0°
C15	C2	C3	O1	47.1°	54.2°
C15	C2	C3	H3	166.6°	174.0°
C2	C15	O3	O4	178.1°	180.0°
C2	C15	O3	HO3	180.0°	180.0°
H2	C2	C3	C4	165.8°	173.7°
H2	C2	C3	O1	67.9°	66.1°
H2	C2	C3	H3	51.6°	53.7°
H2	C2	C15	O3	9.6°	59.8°
H2	C2	C15	O4	172.1°	120.2°
C4	C3	O1	H3	115.0°	120.3°
C3	C4	C5	H41	125.3°	119.7°
C3	C4	C5	H42	125.3°	119.5°
C3	C4	H41	H42	118.2°	120.3°
C3	C4	C5	C6	51.4°	47.5°
C3	C4	C5	N1	63.1°	64.5°
C3	C4	C5	H5	172.2°	171.8°
C4	C3	O1	C8	171.3°	90.2°
O1	C3	C4	C5	174.2°	174.2°
O1	C3	C4	H41	60.6°	54.2°
O1	C3	C4	H42	49.0°	66.2°
C3	O1	C8	C9	177.9°	180.0°
C3	O1	C8	O2	5.5°	0.0°
H3	C3	C4	C5	66.5°	65.6°
H3	C3	C4	H41	58.8°	174.4°
H3	C3	C4	H42	168.3°	54.0°
H3	C3	O1	C8	56.3°	30.1°
C5	C4	H41	H42	118.1°	120.8°
C4	C5	C6	N1	114.1°	114.0°
C4	C5	C6	H5	121.2°	124.4°
C4	C5	N1	H5	120.7°	123.6°
C4	C5	C6	C7	86.9°	88.8°
C4	C5	C6	H61	38.4°	30.1°
C4	C5	C6	H62	147.8°	152.4°
C4	C5	N1	C16	164.3°	174.5°
H41	C4	C5	C6	73.8°	167.2°
H41	C4	C5	N1	171.6°	55.2°
H41	C4	C5	H5	46.9°	68.5°
H42	C4	C5	C6	176.7°	72.0°
H42	C4	C5	N1	62.2°	176.0°
H42	C4	C5	H5	62.5°	52.3°
C6	C5	N1	H5	120.3°	121.6°
C5	C6	C7	H61	125.3°	118.9°
C5	C6	C7	H62	125.3°	118.9°
C5	C6	H61	H62	120.0°	122.4°
C5	C6	C7	H71	124.8°	118.8°
C5	C6	C7	H72	125.7°	118.9°
C6	C5	N1	C16	76.7°	70.7°
N1	C5	C6	C7	27.2°	25.2°
N1	C5	C6	H61	152.5°	144.1°
N1	C5	C6	H62	98.0°	93.6°
C5	N1	C16	H161	65.0°	55.2°
C5	N1	C16	H162	169.6°	64.7°
C5	N1	C16	H163	60.1°	175.3°
H5	C5	C6	C7	151.9°	146.8°
H5	C5	C6	H61	82.8°	94.3°
H5	C5	C6	H62	26.6°	28.0°
H5	C5	N1	C16	43.6°	50.9°
C7	C6	H61	H62	120.0°	122.2°
C6	C7	H71	H72	120.8°	122.4°
H61	C6	C7	H71	109.9°	0.1°
H61	C6	C7	H72	0.4°	122.3°
H62	C6	C7	H71	0.4°	122.3°
H62	C6	C7	H72	109.1°	0.1°
C9	C8	O1	O2	176.7°	180.0°
C8	C9	C10	C14	179.1°	179.7°
C8	C9	C10	C11	177.9°	179.7°
C8	C9	C10	H10	2.1°	0.3°
C8	C9	C14	C13	178.1°	179.9°
C8	C9	C14	H14	1.9°	0.0°
O1	C8	C9	C10	0.6°	0.3°
O1	C8	C9	C14	179.7°	180.0°
O2	C8	C9	C10	176.2°	179.7°
O2	C8	C9	C14	2.9°	0.1°
C9	C10	C11	H10	180.0°	179.4°
C9	C10	C11	C12	0.0°	0.6°
C9	C10	C11	H11	179.9°	179.6°
C10	C9	C14	C13	1.1°	0.2°
C10	C9	C14	H14	179.0°	179.7°
C14	C9	C10	C11	1.2°	0.6°
C14	C9	C10	H10	178.8°	179.9°
C9	C14	C13	C12	0.3°	0.1°
C9	C14	C13	H14	179.9°	179.9°
C9	C14	C13	H13	179.8°	180.0°
C10	C11	C12	H11	179.9°	179.8°
C10	C11	C12	C13	1.3°	0.2°
C10	C11	C12	H12	178.7°	179.7°
H10	C10	C11	C12	180.0°	180.0°
H10	C10	C11	H11	0.1°	0.3°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	1.4°	0.1°
C11	C12	C13	H13	178.6°	180.0°
H11	C11	C12	C13	178.8°	180.0°
H11	C11	C12	H12	1.3°	0.1°
C12	C13	C14	H13	180.0°	179.8°
C12	C13	C14	H14	179.7°	179.9°
H12	C12	C13	C14	178.5°	180.0°
H12	C12	C13	H13	1.4°	0.1°
H13	C13	C14	H14	0.3°	0.1°
O4	C15	O3	HO3	1.9°	0.0°
N1	C16	H161	H162	125.3°	119.9°
N1	C16	H161	H163	125.2°	120.1°
N1	C16	H162	H163	117.4°	120.1°
H161	C16	H162	H163	117.3°	119.9°

Definition date:	2003-09-15
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1QYG