712

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.52Å
C	C4	sing	1.53Å	1.54Å
C	C3	sing	1.53Å	1.53Å
C	N	sing	1.47Å	1.50Å
N	HN1	sing	1.01Å	1.00Å
N	HN2	sing	1.01Å	1.00Å
C1	O2	doub	1.21Å	1.22Å
C1	O	sing	1.34Å	1.33Å
O	C33	sing	1.45Å	1.44Å
C3	H31A	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C3	H33	sing	1.09Å	1.10Å
C4	C5	sing	1.51Å	1.52Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C5	C10	sing	1.38Å	1.40Å	Aromatic
C5	C6	doub	1.38Å	1.40Å	Aromatic
C6	C9	sing	1.38Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	C8	sing	1.38Å	1.40Å	Aromatic
C7	C9	doub	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C10	doub	1.38Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C11	C16	sing	1.39Å	1.40Å	Aromatic
C11	C12	doub	1.39Å	1.41Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C13	sing	1.40Å	1.41Å	Aromatic
C12	C18	sing	1.48Å	1.50Å
C13	C14	doub	1.38Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	sing	1.38Å	1.39Å	Aromatic
C14	C33	sing	1.51Å	1.51Å
C15	C16	doub	1.39Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	N17	sing	1.40Å	1.36Å
N17	C24	sing	1.46Å	1.47Å
N17	S	sing	1.66Å	1.69Å
C18	O20	doub	1.22Å	1.24Å
C18	N19	sing	1.35Å	1.34Å
N19	C25	sing	1.46Å	1.45Å
N19	HN19	sing	0.97Å	1.00Å
S	C21	sing	1.81Å	1.71Å
S	O23	doub	1.42Å	1.68Å
S	O22	doub	1.42Å	1.68Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C21	H213	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	C32	sing	1.53Å	1.54Å
C25	C26	sing	1.51Å	1.51Å
C25	H25	sing	1.09Å	1.10Å
C26	C31	doub	1.38Å	1.40Å	Aromatic
C26	C27	sing	1.38Å	1.40Å	Aromatic
C27	C30	doub	1.38Å	1.40Å	Aromatic
C27	H27	sing	1.08Å	1.08Å
C28	C29	doub	1.39Å	1.39Å	Aromatic
C28	C30	sing	1.38Å	1.39Å	Aromatic
C28	F	sing	1.35Å	1.34Å
C29	C31	sing	1.38Å	1.39Å	Aromatic
C29	H29	sing	1.08Å	1.08Å
C30	H30	sing	1.08Å	1.08Å
C31	H31	sing	1.08Å	1.08Å
C32	H321	sing	1.09Å	1.10Å
C32	H322	sing	1.09Å	1.10Å
C32	H323	sing	1.09Å	1.10Å
C33	H331	sing	1.09Å	1.10Å
C33	H332	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C4	109.1°	109.5°
C1	C	C3	107.9°	109.5°
C1	C	N	110.4°	109.4°
C	C1	O2	123.5°	120.0°
C	C1	O	110.9°	120.0°
C4	C	C3	113.7°	109.5°
C4	C	N	110.8°	109.5°
C	C4	C5	118.8°	109.5°
C	C4	H41	106.4°	109.4°
C	C4	H42	104.3°	109.4°
C3	C	N	104.8°	109.5°
C	C3	H31A	109.5°	109.5°
C	C3	H32	109.4°	109.5°
C	C3	H33	109.5°	109.5°
C	N	HN1	109.5°	111.1°
C	N	HN2	109.5°	111.0°
HN1	N	HN2	109.5°	111.0°
O2	C1	O	124.6°	120.0°
C1	O	C33	115.3°	117.0°
O	C33	C14	110.8°	109.4°
O	C33	H331	109.1°	109.5°
O	C33	H332	108.7°	109.4°
H31A	C3	H32	109.4°	109.5°
H31A	C3	H33	109.5°	109.5°
H32	C3	H33	109.5°	109.4°
C5	C4	H41	106.5°	109.5°
C5	C4	H42	104.3°	109.5°
C4	C5	C10	120.6°	120.0°
C4	C5	C6	120.6°	120.0°
H41	C4	H42	117.2°	109.5°
C10	C5	C6	118.8°	120.0°
C5	C10	C8	120.6°	120.0°
C5	C10	H10	119.7°	120.0°
C5	C6	C9	121.1°	120.0°
C5	C6	H6	119.5°	120.0°
C9	C6	H6	119.5°	120.0°
C6	C9	C7	119.9°	120.0°
C6	C9	H9	120.1°	120.0°
C8	C7	C9	119.3°	120.0°
C8	C7	H7	120.4°	120.0°
C7	C8	C10	120.4°	120.0°
C7	C8	H8	119.8°	120.0°
C9	C7	H7	120.3°	120.0°
C7	C9	H9	120.1°	120.0°
C10	C8	H8	119.8°	120.0°
C8	C10	H10	119.7°	120.0°
C16	C11	C12	120.1°	119.8°
C16	C11	H11	119.9°	120.1°
C11	C16	C15	118.7°	120.0°
C11	C16	N17	124.5°	120.0°
C12	C11	H11	120.0°	120.1°
C11	C12	C13	120.0°	119.8°
C11	C12	C18	117.7°	120.1°
C13	C12	C18	122.3°	120.1°
C12	C13	C14	119.6°	120.0°
C12	C13	H13	120.2°	120.0°
C12	C18	O20	119.7°	120.0°
C12	C18	N19	115.1°	120.0°
C14	C13	H13	120.2°	120.0°
C13	C14	C15	119.4°	120.2°
C13	C14	C33	125.3°	119.9°
C15	C14	C33	115.3°	119.9°
C14	C15	C16	122.3°	120.2°
C14	C15	H15	118.8°	119.9°
C14	C33	H331	109.0°	109.5°
C14	C33	H332	108.8°	109.5°
C16	C15	H15	118.8°	119.9°
C15	C16	N17	116.8°	120.0°
C16	N17	C24	121.3°	120.0°
C16	N17	S	120.3°	120.0°
C24	N17	S	118.3°	119.9°
N17	C24	H241	109.5°	109.5°
N17	C24	H242	109.5°	109.5°
N17	C24	H243	109.4°	109.4°
N17	S	C21	105.2°	104.4°
N17	S	O23	107.6°	104.2°
N17	S	O22	107.3°	104.3°
O20	C18	N19	125.2°	120.0°
C18	N19	C25	123.9°	120.0°
C18	N19	HN19	118.0°	120.0°
C25	N19	HN19	118.1°	120.0°
N19	C25	C32	112.1°	109.5°
N19	C25	C26	111.4°	109.5°
N19	C25	H25	107.6°	109.5°
C21	S	O23	107.3°	110.6°
C21	S	O22	108.7°	110.6°
S	C21	H211	109.5°	109.5°
S	C21	H212	109.4°	109.4°
S	C21	H213	109.4°	109.5°
O23	S	O22	119.8°	121.0°
H211	C21	H212	109.5°	109.5°
H211	C21	H213	109.5°	109.5°
H212	C21	H213	109.5°	109.4°
H241	C24	H242	109.5°	109.5°
H241	C24	H243	109.5°	109.5°
H242	C24	H243	109.5°	109.5°
C32	C25	C26	112.9°	109.4°
C32	C25	H25	105.8°	109.5°
C25	C32	H321	109.5°	109.5°
C25	C32	H322	109.5°	109.5°
C25	C32	H323	109.5°	109.4°
C26	C25	H25	106.6°	109.5°
C25	C26	C31	120.5°	120.0°
C25	C26	C27	120.2°	120.0°
C31	C26	C27	119.3°	120.1°
C26	C31	C29	120.1°	120.0°
C26	C31	H31	120.0°	120.0°
C26	C27	C30	121.1°	120.0°
C26	C27	H27	119.4°	120.0°
C30	C27	H27	119.5°	120.0°
C27	C30	C28	118.2°	120.0°
C27	C30	H30	120.9°	120.1°
C29	C28	C30	121.5°	120.0°
C29	C28	F	118.7°	120.0°
C28	C29	C31	119.8°	119.9°
C28	C29	H29	120.1°	120.0°
C30	C28	F	119.8°	120.0°
C28	C30	H30	120.9°	120.0°
C31	C29	H29	120.1°	120.1°
C29	C31	H31	120.0°	120.0°
H321	C32	H322	109.5°	109.5°
H321	C32	H323	109.5°	109.5°
H322	C32	H323	109.5°	109.5°
H331	C33	H332	110.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C4	C3	120.5°	120.0°
C1	C	C4	N	121.8°	120.0°
C1	C	C3	N	117.7°	120.0°
C1	C	N	HN1	133.1°	60.0°
C1	C	N	HN2	106.9°	64.0°
C	C1	O2	O	167.6°	180.0°
C	C1	O	C33	176.2°	180.0°
C1	C	C3	H31A	55.2°	60.0°
C1	C	C3	H32	175.1°	180.0°
C1	C	C3	H33	64.9°	60.0°
C1	C	C4	C5	60.5°	180.0°
C1	C	C4	H41	179.5°	60.0°
C1	C	C4	H42	55.0°	60.0°
C4	C	C3	N	121.1°	120.0°
C4	C	N	HN1	105.9°	60.0°
C4	C	N	HN2	14.1°	176.0°
C4	C	C1	O2	73.8°	25.0°
C4	C	C1	O	95.3°	155.0°
C4	C	C3	H31A	66.0°	60.0°
C4	C	C3	H32	53.9°	60.0°
C4	C	C3	H33	174.0°	180.0°
C	C4	C5	H41	120.0°	120.0°
C	C4	C5	H42	115.5°	120.0°
C	C4	H41	H42	116.1°	119.9°
C	C4	C5	C10	89.5°	90.0°
C	C4	C5	C6	90.0°	89.7°
C3	C	N	HN1	17.2°	180.0°
C3	C	N	HN2	137.2°	56.0°
C3	C	C1	O2	50.2°	95.0°
C3	C	C1	O	140.7°	85.0°
C	C3	H31A	H32	120.0°	120.0°
C	C3	H31A	H33	120.0°	120.0°
C	C3	H32	H33	120.0°	120.0°
C3	C	C4	C5	179.0°	60.0°
C3	C	C4	H41	59.0°	60.0°
C3	C	C4	H42	65.5°	180.0°
C	N	HN1	HN2	120.0°	124.0°
N	C	C1	O2	164.1°	145.0°
N	C	C1	O	26.7°	35.0°
N	C	C3	H31A	172.8°	180.0°
N	C	C3	H32	67.2°	60.0°
N	C	C3	H33	52.8°	60.0°
N	C	C4	C5	61.2°	60.0°
N	C	C4	H41	58.7°	179.9°
N	C	C4	H42	176.8°	60.0°
O2	C1	O	C33	7.2°	0.0°
C1	O	C33	C14	171.1°	180.0°
C1	O	C33	H331	51.1°	60.0°
C1	O	C33	H332	69.4°	60.0°
O	C33	C14	C13	29.6°	90.0°
O	C33	C14	C15	152.1°	90.0°
O	C33	C14	H331	120.0°	120.0°
O	C33	C14	H332	119.5°	119.9°
O	C33	H331	H332	119.5°	119.9°
H31A	C3	H32	H33	120.0°	120.0°
C5	C4	H41	H42	116.2°	120.0°
C4	C5	C10	C6	179.6°	179.7°
C4	C5	C6	C9	179.6°	180.0°
C4	C5	C6	H6	0.4°	0.0°
C4	C5	C10	C8	179.5°	180.0°
C4	C5	C10	H10	0.5°	0.1°
H41	C4	C5	C10	150.5°	30.0°
H41	C4	C5	C6	29.9°	150.3°
H42	C4	C5	C10	26.0°	150.0°
H42	C4	C5	C6	154.4°	30.3°
C10	C5	C6	C9	0.0°	0.3°
C10	C5	C6	H6	180.0°	179.8°
C5	C10	C8	C7	0.3°	0.0°
C5	C10	C8	H10	180.0°	179.9°
C5	C10	C8	H8	179.6°	179.7°
C5	C6	C9	H6	180.0°	180.0°
C5	C6	C9	C7	0.1°	0.0°
C6	C5	C10	C8	0.1°	0.2°
C5	C6	C9	H9	179.9°	180.0°
C6	C5	C10	H10	179.9°	179.7°
C6	C9	C7	C8	0.3°	0.2°
C6	C9	C7	H9	180.0°	180.0°
C6	C9	C7	H7	179.7°	180.0°
H6	C6	C9	C7	180.0°	180.0°
H6	C6	C9	H9	0.0°	0.0°
C8	C7	C9	H7	180.0°	179.8°
C7	C8	C10	H8	180.0°	179.7°
C8	C7	C9	H9	179.7°	179.8°
C7	C8	C10	H10	179.7°	179.9°
C9	C7	C8	C10	0.4°	0.2°
C9	C7	C8	H8	179.6°	179.9°
H7	C7	C8	C10	179.6°	179.9°
H7	C7	C8	H8	0.4°	0.2°
H7	C7	C9	H9	0.2°	0.0°
H8	C8	C10	H10	0.3°	0.4°
C16	C11	C12	H11	180.0°	179.7°
C16	C11	C12	C13	0.4°	0.0°
C16	C11	C12	C18	179.9°	180.0°
C11	C16	C15	C14	0.3°	0.0°
C11	C16	C15	N17	179.7°	179.9°
C11	C16	C15	H15	179.7°	180.0°
C11	C16	N17	C24	135.1°	155.0°
C11	C16	N17	S	48.1°	25.0°
C11	C12	C13	C18	179.5°	180.0°
C11	C12	C13	C14	0.6°	0.0°
C11	C12	C13	H13	179.4°	180.0°
C12	C11	C16	C15	0.0°	0.0°
C12	C11	C16	N17	179.6°	180.0°
C11	C12	C18	O20	38.9°	0.0°
C11	C12	C18	N19	143.1°	180.0°
H11	C11	C12	C13	179.6°	179.7°
H11	C11	C12	C18	0.1°	0.3°
H11	C11	C16	C15	180.0°	179.7°
H11	C11	C16	N17	0.4°	0.3°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.4°	0.0°
C12	C13	C14	C33	178.5°	180.0°
C13	C12	C18	O20	140.6°	180.0°
C13	C12	C18	N19	37.4°	0.0°
C18	C12	C13	C14	179.9°	180.0°
C18	C12	C13	H13	0.1°	0.0°
C12	C18	O20	N19	177.8°	180.0°
C12	C18	N19	C25	179.7°	180.0°
C12	C18	N19	HN19	0.3°	0.0°
C13	C14	C15	C33	178.4°	179.9°
C13	C14	C15	C16	0.1°	0.0°
C13	C14	C15	H15	179.9°	180.0°
C13	C14	C33	H331	90.4°	30.0°
C13	C14	C33	H332	149.1°	150.1°
H13	C13	C14	C15	179.6°	180.0°
H13	C13	C14	C33	1.5°	0.1°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	N17	179.9°	179.9°
C15	C14	C33	H331	87.9°	150.0°
C15	C14	C33	H332	32.7°	29.9°
C33	C14	C15	C16	178.3°	180.0°
C33	C14	C15	H15	1.7°	0.0°
C14	C33	H331	H332	119.5°	120.1°
C15	C16	N17	C24	45.3°	25.1°
C15	C16	N17	S	131.5°	155.0°
H15	C15	C16	N17	0.1°	0.1°
C16	N17	C24	S	176.9°	180.0°
C16	N17	S	C21	97.6°	90.0°
C16	N17	S	O23	148.2°	26.1°
C16	N17	S	O22	18.0°	153.9°
C16	N17	C24	H241	140.6°	90.0°
C16	N17	C24	H242	99.4°	150.0°
C16	N17	C24	H243	20.6°	30.0°
C24	N17	S	C21	85.5°	90.0°
C24	N17	S	O23	28.7°	153.9°
C24	N17	S	O22	158.9°	26.1°
N17	C24	H241	H242	120.0°	120.0°
N17	C24	H241	H243	120.0°	120.0°
N17	C24	H242	H243	120.0°	120.0°
N17	S	C21	O23	114.4°	111.5°
N17	S	C21	O22	114.6°	111.6°
N17	S	O23	O22	122.8°	116.7°
N17	S	C21	H211	142.8°	60.0°
N17	S	C21	H212	22.7°	179.9°
N17	S	C21	H213	97.2°	60.0°
S	N17	C24	H241	36.3°	90.0°
S	N17	C24	H242	83.8°	30.0°
S	N17	C24	H243	156.2°	150.0°
O20	C18	N19	C25	2.4°	0.1°
O20	C18	N19	HN19	177.6°	180.0°
C18	N19	C25	HN19	180.0°	179.9°
C18	N19	C25	C32	129.5°	85.0°
C18	N19	C25	C26	102.9°	155.0°
C18	N19	C25	H25	13.6°	35.0°
N19	C25	C32	C26	126.8°	120.0°
N19	C25	C32	H25	117.0°	120.0°
N19	C25	C26	H25	117.1°	120.0°
N19	C25	C26	C31	116.4°	140.0°
N19	C25	C26	C27	64.2°	40.3°
N19	C25	C32	H321	65.7°	180.0°
N19	C25	C32	H322	174.3°	60.0°
N19	C25	C32	H323	54.3°	60.0°
HN19	N19	C25	C32	50.5°	94.9°
HN19	N19	C25	C26	77.1°	25.0°
HN19	N19	C25	H25	166.4°	145.0°
C21	S	O23	O22	124.4°	131.6°
S	C21	H211	H212	120.0°	119.9°
S	C21	H211	H213	120.0°	120.0°
S	C21	H212	H213	119.9°	119.9°
O23	S	C21	H211	102.8°	171.6°
O23	S	C21	H212	137.2°	68.4°
O23	S	C21	H213	17.2°	51.5°
O22	S	C21	H211	28.1°	51.6°
O22	S	C21	H212	91.9°	68.4°
O22	S	C21	H213	148.1°	171.7°
H211	C21	H212	H213	120.0°	120.1°
H241	C24	H242	H243	120.0°	120.0°
C32	C25	C26	H25	115.8°	120.0°
C32	C25	C26	C31	116.5°	100.0°
C32	C25	C26	C27	62.9°	79.7°
C25	C32	H321	H322	120.0°	120.0°
C25	C32	H321	H323	120.0°	119.9°
C25	C32	H322	H323	120.0°	119.9°
C25	C26	C31	C27	179.4°	179.8°
C25	C26	C27	C30	179.1°	179.9°
C25	C26	C27	H27	1.0°	0.0°
C25	C26	C31	C29	179.5°	180.0°
C25	C26	C31	H31	0.5°	0.0°
C26	C25	C32	H321	167.6°	60.0°
C26	C25	C32	H322	47.6°	60.0°
C26	C25	C32	H323	72.4°	180.0°
H25	C25	C26	C31	0.7°	20.0°
H25	C25	C26	C27	178.7°	160.3°
H25	C25	C32	H321	51.3°	60.0°
H25	C25	C32	H322	68.7°	NaN°
H25	C25	C32	H323	171.3°	60.1°
C31	C26	C27	C30	0.4°	0.3°
C31	C26	C27	H27	179.6°	179.8°
C26	C31	C29	C28	0.7°	0.1°
C26	C31	C29	H31	180.0°	179.9°
C26	C31	C29	H29	179.3°	179.7°
C26	C27	C30	H27	180.0°	179.9°
C26	C27	C30	C28	0.1°	0.1°
C27	C26	C31	C29	0.1°	0.2°
C26	C27	C30	H30	179.8°	179.9°
C27	C26	C31	H31	179.9°	179.7°
C27	C30	C28	C29	0.5°	0.3°
C27	C30	C28	H30	180.0°	180.0°
C27	C30	C28	F	180.0°	179.9°
H27	C27	C30	C28	179.8°	180.0°
H27	C27	C30	H30	0.2°	0.0°
C29	C28	C30	F	179.5°	179.7°
C28	C29	C31	H29	180.0°	179.6°
C29	C28	C30	H30	179.5°	179.8°
C28	C29	C31	H31	179.3°	180.0°
C30	C28	C29	C31	1.0°	0.3°
C30	C28	C29	H29	179.0°	180.0°
F	C28	C29	C31	179.5°	180.0°
F	C28	C29	H29	0.5°	0.4°
F	C28	C30	H30	0.0°	0.1°
H29	C29	C31	H31	0.7°	0.3°
H321	C32	H322	H323	120.0°	120.1°

Definition date:	2007-05-24
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB