35A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C17	sing	1.38Å	1.33Å	Aromatic
C	C4	sing	1.51Å	1.51Å
C	C1	doub	1.39Å	1.50Å	Aromatic
C1	C15	sing	1.38Å	1.34Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	C3	sing	1.38Å	1.50Å	Aromatic
C2	C8	doub	1.38Å	1.33Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C5	doub	1.38Å	1.33Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
O	C4	sing	1.45Å	1.45Å
O	C25	sing	1.34Å	1.35Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C5	C6	sing	1.50Å	1.51Å
C5	C10	sing	1.38Å	1.49Å	Aromatic
C6	C7	sing	1.53Å	1.53Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C7	C25	sing	1.51Å	1.51Å
C7	C27	sing	1.53Å	1.54Å
C7	N28	sing	1.47Å	1.49Å
C8	C9	sing	1.38Å	1.50Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C10	doub	1.38Å	1.33Å	Aromatic
C9	C14	sing	1.51Å	1.52Å
C10	H10	sing	1.08Å	1.08Å
C11	C16	sing	1.52Å	1.52Å
C11	C12	sing	1.53Å	1.54Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.10Å	1.10Å
C12	C13	sing	1.53Å	1.54Å
C12	C24	sing	1.53Å	1.53Å
C12	H12	sing	1.09Å	1.10Å
C13	C14	sing	1.52Å	1.53Å
C13	H131	sing	1.10Å	1.10Å
C13	H132	sing	1.10Å	1.10Å
C14	H141	sing	1.10Å	1.10Å
C14	H142	sing	1.08Å	1.10Å
C15	N	doub	1.32Å	1.36Å	Aromatic
C15	C16	sing	1.51Å	1.52Å
C16	H161	sing	1.10Å	1.10Å
C16	H162	sing	1.08Å	1.10Å
N	C18	sing	1.32Å	1.29Å	Aromatic
C17	C18	doub	1.39Å	1.48Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	N19	sing	1.39Å	1.36Å
N19	C23	sing	1.47Å	1.47Å
N19	S	sing	1.66Å	1.69Å
S	C20	sing	1.81Å	1.72Å
S	O21	doub	1.42Å	1.67Å
S	O22	doub	1.42Å	1.66Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C20	H203	sing	1.09Å	1.10Å
C23	H231	sing	1.09Å	1.10Å
C23	H232	sing	1.09Å	1.10Å
C23	H233	sing	1.09Å	1.10Å
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C24	H243	sing	1.09Å	1.10Å
C25	O26	doub	1.21Å	1.22Å
C27	H271	sing	1.09Å	1.10Å
C27	H272	sing	1.09Å	1.10Å
C27	H273	sing	1.09Å	1.10Å
N28	H281	sing	1.01Å	1.00Å
N28	H282	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C	C4	117.5°	121.0°
C17	C	C1	117.2°	118.4°
C	C17	C18	118.2°	119.1°
C	C17	H17	120.9°	120.5°
C4	C	C1	125.3°	120.7°
C	C4	O	117.3°	110.1°
C	C4	H41	106.9°	109.2°
C	C4	H42	105.1°	109.3°
C	C1	C15	119.5°	119.6°
C	C1	H1	120.3°	119.4°
C15	C1	H1	120.2°	121.0°
C1	C15	N	122.9°	120.6°
C1	C15	C16	121.7°	120.3°
C3	C2	C8	120.4°	120.1°
C3	C2	H2	119.8°	120.0°
C2	C3	C5	120.4°	120.1°
C2	C3	H3	119.8°	120.0°
C8	C2	H2	119.8°	119.9°
C2	C8	C9	119.8°	119.9°
C2	C8	H8	120.1°	120.0°
C5	C3	H3	119.8°	119.9°
C3	C5	C6	121.1°	120.1°
C3	C5	C10	118.3°	119.6°
C4	O	C25	118.4°	117.9°
O	C4	H41	107.0°	109.4°
O	C4	H42	105.2°	110.0°
O	C25	C7	111.7°	120.0°
O	C25	O26	127.0°	119.9°
H41	C4	H42	115.8°	108.9°
C6	C5	C10	120.5°	120.3°
C5	C6	C7	117.5°	111.3°
C5	C6	H61	106.9°	109.2°
C5	C6	H62	105.0°	109.0°
C5	C10	C9	122.2°	120.3°
C5	C10	H10	118.9°	119.0°
C7	C6	H61	106.9°	109.8°
C7	C6	H62	105.1°	109.0°
C6	C7	C25	108.8°	109.9°
C6	C7	C27	109.5°	109.1°
C6	C7	N28	111.5°	110.7°
H61	C6	H62	116.0°	108.4°
C25	C7	C27	109.4°	108.7°
C25	C7	N28	110.4°	109.6°
C7	C25	O26	121.1°	120.0°
C27	C7	N28	107.2°	108.9°
C7	C27	H271	109.5°	109.5°
C7	C27	H272	109.5°	109.5°
C7	C27	H273	109.4°	109.5°
C7	N28	H281	109.5°	111.0°
C7	N28	H282	109.4°	111.0°
C9	C8	H8	120.1°	120.1°
C8	C9	C10	118.8°	119.9°
C8	C9	C14	121.4°	119.9°
C10	C9	C14	119.8°	120.2°
C9	C10	H10	118.9°	120.6°
C9	C14	C13	114.6°	109.0°
C9	C14	H141	107.8°	107.8°
C9	C14	H142	106.6°	110.4°
C16	C11	C12	114.6°	112.4°
C16	C11	H111	107.8°	109.9°
C16	C11	H112	106.7°	109.2°
C11	C16	C15	117.1°	109.9°
C11	C16	H161	107.0°	108.6°
C11	C16	H162	105.2°	112.4°
C12	C11	H111	107.8°	109.0°
C12	C11	H112	106.6°	108.4°
C11	C12	C13	111.4°	107.6°
C11	C12	C24	110.4°	110.1°
C11	C12	H12	108.5°	109.2°
H111	C11	H112	113.6°	107.9°
C13	C12	C24	112.3°	111.0°
C13	C12	H12	106.5°	109.5°
C12	C13	C14	118.2°	113.4°
C12	C13	H131	106.6°	108.6°
C12	C13	H132	104.7°	108.9°
C24	C12	H12	107.5°	109.4°
C12	C24	H241	109.5°	109.5°
C12	C24	H242	109.4°	109.4°
C12	C24	H243	109.5°	109.4°
C14	C13	H131	106.7°	109.0°
C14	C13	H132	104.6°	109.3°
C13	C14	H141	107.8°	108.5°
C13	C14	H142	106.6°	113.3°
H131	C13	H132	116.6°	107.5°
H141	C14	H142	113.6°	107.8°
N	C15	C16	115.4°	119.1°
C15	N	C18	118.9°	121.7°
C15	C16	H161	107.0°	108.0°
C15	C16	H162	105.2°	110.2°
H161	C16	H162	115.7°	107.6°
N	C18	C17	123.2°	120.7°
N	C18	N19	120.3°	119.6°
C18	C17	H17	120.9°	120.4°
C17	C18	N19	116.4°	119.7°
C18	N19	C23	116.4°	120.0°
C18	N19	S	119.7°	120.0°
C23	N19	S	118.7°	120.0°
N19	C23	H231	109.5°	109.4°
N19	C23	H232	109.4°	109.5°
N19	C23	H233	109.4°	109.5°
N19	S	C20	106.4°	104.5°
N19	S	O21	107.4°	104.3°
N19	S	O22	109.8°	104.3°
C20	S	O21	107.7°	110.5°
C20	S	O22	107.5°	110.5°
S	C20	H201	109.5°	109.5°
S	C20	H202	109.5°	109.5°
S	C20	H203	109.4°	109.5°
O21	S	O22	117.6°	121.0°
H201	C20	H202	109.4°	109.5°
H201	C20	H203	109.5°	109.4°
H202	C20	H203	109.5°	109.5°
H231	C23	H232	109.4°	109.5°
H231	C23	H233	109.5°	109.4°
H232	C23	H233	109.5°	109.5°
H241	C24	H242	109.5°	109.5°
H241	C24	H243	109.4°	109.5°
H242	C24	H243	109.5°	109.5°
H271	C27	H272	109.5°	109.5°
H271	C27	H273	109.4°	109.5°
H272	C27	H273	109.5°	109.4°
H281	N28	H282	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C	C4	C1	178.4°	179.6°
C17	C	C1	C15	0.5°	0.5°
C17	C	C1	H1	179.4°	178.9°
C17	C	C4	O	145.8°	138.0°
C17	C	C4	H41	25.8°	17.9°
C17	C	C4	H42	97.8°	101.1°
C	C17	C18	N	2.1°	0.2°
C	C17	C18	H17	180.0°	180.0°
C	C17	C18	N19	178.8°	179.7°
C4	C	C1	C15	179.0°	179.1°
C4	C	C1	H1	1.0°	1.4°
C	C4	O	H41	120.0°	120.0°
C	C4	O	H42	116.4°	120.5°
C	C4	O	C25	153.2°	119.4°
C	C4	H41	H42	116.7°	119.2°
C4	C	C17	C18	179.8°	179.5°
C4	C	C17	H17	0.2°	0.5°
C	C1	C15	H1	180.0°	179.4°
C1	C	C4	O	35.7°	42.4°
C1	C	C4	H41	155.8°	162.5°
C1	C	C4	H42	80.6°	78.5°
C	C1	C15	N	0.4°	0.6°
C	C1	C15	C16	179.4°	179.5°
C1	C	C17	C18	1.2°	0.1°
C1	C	C17	H17	178.8°	179.9°
C1	C15	C16	C11	87.6°	40.0°
C1	C15	N	C16	179.1°	179.9°
C1	C15	C16	H161	152.5°	158.3°
C1	C15	C16	H162	28.9°	84.4°
C1	C15	N	C18	1.2°	0.2°
H1	C1	C15	N	179.5°	178.9°
H1	C1	C15	C16	0.5°	1.1°
C3	C2	C8	H2	180.0°	179.8°
C2	C3	C5	H3	180.0°	179.8°
C2	C3	C5	C6	179.2°	179.3°
C2	C3	C5	C10	0.3°	0.3°
C3	C2	C8	C9	0.3°	0.2°
C3	C2	C8	H8	179.7°	179.8°
C8	C2	C3	C5	0.2°	0.5°
C8	C2	C3	H3	179.8°	179.7°
C2	C8	C9	H8	180.0°	180.0°
C2	C8	C9	C10	0.6°	1.2°
C2	C8	C9	C14	179.7°	177.6°
H2	C2	C3	C5	179.9°	179.3°
H2	C2	C3	H3	0.1°	0.5°
H2	C2	C8	C9	179.7°	180.0°
H2	C2	C8	H8	0.3°	0.0°
C3	C5	C6	C10	179.5°	179.5°
C3	C5	C6	C7	99.4°	115.2°
C3	C5	C6	H61	20.6°	123.4°
C3	C5	C6	H62	144.4°	5.1°
C3	C5	C10	C9	0.0°	0.7°
C3	C5	C10	H10	180.0°	179.5°
H3	C3	C5	C6	0.8°	0.5°
H3	C3	C5	C10	179.7°	179.9°
O	C4	H41	H42	116.8°	120.2°
C4	O	C25	C7	178.1°	174.3°
C4	O	C25	O26	5.9°	5.6°
C25	O	C4	H41	86.8°	120.6°
C25	O	C4	H42	36.9°	1.1°
O	C25	C7	C6	101.7°	167.3°
O	C25	C7	O26	176.3°	179.8°
O	C25	C7	C27	138.7°	73.4°
O	C25	C7	N28	21.0°	45.5°
C5	C6	C7	H61	120.0°	121.1°
C5	C6	C7	H62	116.2°	120.3°
C5	C6	H61	H62	116.7°	118.6°
C5	C6	C7	C25	51.0°	112.7°
C5	C6	C7	C27	170.4°	128.2°
C5	C6	C7	N28	71.1°	8.5°
C6	C5	C10	C9	179.5°	179.7°
C6	C5	C10	H10	0.4°	0.1°
C10	C5	C6	C7	81.1°	65.3°
C10	C5	C6	H61	158.9°	56.1°
C10	C5	C6	H62	35.2°	174.4°
C5	C10	C9	C8	0.4°	1.4°
C5	C10	C9	H10	180.0°	179.8°
C5	C10	C9	C14	179.6°	177.3°
C7	C6	H61	H62	116.7°	119.0°
C6	C7	C25	C27	119.6°	119.3°
C6	C7	C25	N28	122.7°	121.8°
C6	C7	C27	N28	121.1°	120.8°
C6	C7	C25	O26	74.6°	12.9°
C6	C7	C27	H271	72.8°	60.0°
C6	C7	C27	H272	47.2°	180.0°
C6	C7	C27	H273	167.3°	60.0°
C6	C7	N28	H281	106.4°	180.0°
C6	C7	N28	H282	13.5°	56.1°
H61	C6	C7	C25	69.0°	8.4°
H61	C6	C7	C27	50.4°	110.7°
H61	C6	C7	N28	168.9°	129.6°
H62	C6	C7	C25	167.2°	127.0°
H62	C6	C7	C27	73.3°	7.9°
H62	C6	C7	N28	45.2°	111.8°
C25	C7	C27	N28	119.8°	119.3°
C25	C7	C27	H271	46.3°	179.9°
C25	C7	C27	H272	166.3°	60.1°
C25	C7	C27	H273	73.6°	59.9°
C25	C7	N28	H281	132.5°	58.6°
C25	C7	N28	H282	107.5°	177.4°
C27	C7	C25	O26	44.9°	106.4°
C7	C27	H271	H272	120.0°	120.0°
C7	C27	H271	H273	120.0°	120.0°
C7	C27	H272	H273	120.0°	120.0°
C27	C7	N28	H281	13.4°	60.2°
C27	C7	N28	H282	133.4°	63.8°
N28	C7	C25	O26	162.7°	134.7°
N28	C7	C27	H271	166.1°	60.8°
N28	C7	C27	H272	73.9°	59.2°
N28	C7	C27	H273	46.1°	179.2°
C7	N28	H281	H282	120.0°	124.0°
C8	C9	C10	C14	179.1°	178.7°
C8	C9	C10	H10	179.5°	178.8°
C8	C9	C14	C13	48.9°	123.8°
C8	C9	C14	H141	168.8°	6.3°
C8	C9	C14	H142	68.9°	111.1°
H8	C8	C9	C10	179.4°	178.9°
H8	C8	C9	C14	0.3°	2.4°
C10	C9	C14	C13	132.1°	54.9°
C10	C9	C14	H141	12.1°	172.4°
C10	C9	C14	H142	110.2°	70.1°
C14	C9	C10	H10	0.4°	2.5°
C9	C14	C13	C12	78.1°	123.9°
C9	C14	C13	H141	120.0°	117.1°
C9	C14	C13	H142	117.7°	123.3°
C9	C14	C13	H131	41.9°	115.1°
C9	C14	C13	H132	166.0°	2.2°
C9	C14	H141	H142	117.9°	119.1°
C16	C11	C12	H111	120.0°	122.0°
C16	C11	C12	H112	117.7°	120.8°
C16	C11	H111	H112	117.9°	119.0°
C16	C11	C12	C13	75.5°	172.7°
C16	C11	C12	C24	159.0°	51.7°
C16	C11	C12	H12	41.4°	68.5°
C11	C16	C15	N	93.4°	139.9°
C11	C16	C15	H161	120.0°	118.3°
C11	C16	C15	H162	116.4°	124.4°
C11	C16	H161	H162	116.9°	121.9°
C12	C11	H111	H112	117.9°	117.5°
C11	C12	C13	C24	124.5°	120.5°
C11	C12	C13	H12	118.1°	118.6°
C11	C12	C24	H12	118.2°	120.0°
C11	C12	C13	C14	152.8°	166.3°
C11	C12	C13	H131	32.8°	72.3°
C11	C12	C13	H132	91.4°	44.4°
C12	C11	C16	C15	73.2°	122.5°
C12	C11	C16	H161	166.7°	119.6°
C12	C11	C16	H162	43.2°	0.6°
C11	C12	C24	H241	147.4°	60.0°
C11	C12	C24	H242	92.6°	180.0°
C11	C12	C24	H243	27.4°	60.1°
H111	C11	C12	C13	44.5°	50.7°
H111	C11	C12	C24	81.0°	70.4°
H111	C11	C12	H12	161.4°	169.5°
H111	C11	C16	C15	166.8°	1.0°
H111	C11	C16	H161	46.7°	118.9°
H111	C11	C16	H162	76.8°	122.1°
H112	C11	C12	C13	166.7°	66.5°
H112	C11	C12	C24	41.3°	172.4°
H112	C11	C12	H12	76.4°	52.3°
H112	C11	C16	C15	44.5°	117.2°
H112	C11	C16	H161	75.5°	0.7°
H112	C11	C16	H162	160.9°	119.7°
C13	C12	C24	H12	116.8°	120.9°
C12	C13	C14	H131	120.0°	121.1°
C12	C13	C14	H132	115.9°	121.6°
C12	C13	H131	H132	116.4°	117.6°
C12	C13	C14	H141	41.9°	119.1°
C12	C13	C14	H142	164.2°	0.5°
C13	C12	C24	H241	87.6°	179.0°
C13	C12	C24	H242	32.4°	61.0°
C13	C12	C24	H243	152.4°	59.0°
C24	C12	C13	C14	82.8°	45.8°
C24	C12	C13	H131	157.2°	167.2°
C24	C12	C13	H132	33.1°	76.1°
C12	C24	H241	H242	120.0°	120.0°
C12	C24	H241	H243	120.0°	120.0°
C12	C24	H242	H243	120.0°	120.0°
H12	C12	C13	C14	34.7°	75.1°
H12	C12	C13	H131	85.3°	46.3°
H12	C12	C13	H132	150.5°	163.0°
H12	C12	C24	H241	29.2°	60.1°
H12	C12	C24	H242	149.2°	59.9°
H12	C12	C24	H243	90.8°	179.9°
C14	C13	H131	H132	116.4°	118.4°
C13	C14	H141	H142	117.8°	123.0°
H131	C13	C14	H141	161.9°	2.0°
H131	C13	C14	H142	75.8°	121.6°
H132	C13	C14	H141	74.0°	119.3°
H132	C13	C14	H142	48.3°	121.1°
N	C15	C16	H161	26.6°	21.6°
N	C15	C16	H162	150.2°	95.6°
C15	N	C18	C17	1.9°	0.2°
C15	N	C18	N19	178.6°	179.7°
C15	C16	H161	H162	116.8°	118.9°
C16	C15	N	C18	179.8°	179.8°
N	C18	C17	N19	176.8°	179.9°
N	C18	C17	H17	177.9°	179.8°
N	C18	N19	C23	98.9°	180.0°
N	C18	N19	S	55.4°	0.1°
C17	C18	N19	C23	78.0°	0.1°
C17	C18	N19	S	127.8°	180.0°
H17	C17	C18	N19	1.1°	0.3°
C18	N19	C23	S	154.5°	179.9°
C18	N19	S	C20	89.4°	90.0°
C18	N19	S	O21	155.5°	154.0°
C18	N19	S	O22	26.6°	26.1°
C18	N19	C23	H231	154.4°	90.0°
C18	N19	C23	H232	85.6°	150.0°
C18	N19	C23	H233	34.4°	29.9°
C23	N19	S	C20	64.3°	90.0°
C23	N19	S	O21	50.8°	26.1°
C23	N19	S	O22	179.7°	154.0°
N19	C23	H231	H232	120.0°	120.0°
N19	C23	H231	H233	120.0°	119.9°
N19	C23	H232	H233	120.0°	120.1°
N19	S	C20	O21	114.9°	111.6°
N19	S	C20	O22	117.5°	111.6°
N19	S	O21	O22	124.3°	116.7°
N19	S	C20	H201	148.8°	60.0°
N19	S	C20	H202	28.9°	180.0°
N19	S	C20	H203	91.1°	60.0°
S	N19	C23	H231	51.0°	90.1°
S	N19	C23	H232	68.9°	29.9°
S	N19	C23	H233	171.0°	150.0°
C20	S	O21	O22	121.5°	131.5°
S	C20	H201	H202	120.0°	120.0°
S	C20	H201	H203	120.0°	120.0°
S	C20	H202	H203	120.0°	120.0°
O21	S	C20	H201	96.3°	51.6°
O21	S	C20	H202	143.8°	68.4°
O21	S	C20	H203	23.7°	171.6°
O22	S	C20	H201	31.3°	171.6°
O22	S	C20	H202	88.6°	68.4°
O22	S	C20	H203	151.3°	51.6°
H201	C20	H202	H203	120.0°	120.0°
H231	C23	H232	H233	120.0°	120.0°
H241	C24	H242	H243	120.0°	120.1°
H271	C27	H272	H273	120.0°	119.9°

Definition date:	2007-05-25
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB