NC1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C2	sing	1.82Å	1.83Å
S1	C6	sing	1.82Å	1.80Å
C2	N3	sing	1.45Å	1.46Å
C2	C9	sing	1.52Å	1.58Å
C2	H9	sing	1.09Å	1.11Å
N3	C4	sing	1.38Å	1.38Å
N3	H8	sing	1.02Å	1.02Å
C4	C5	doub	1.35Å	1.54Å
C4	C19	sing	1.53Å	1.54Å
C5	C6	sing	1.52Å	1.51Å
C5	C22	sing	1.45Å	1.47Å
C6	H6	sing	1.10Å	1.12Å
C6	H7	sing	1.10Å	1.12Å
C7	O8	doub	1.23Å	1.26Å
C7	C9	sing	1.52Å	1.55Å
C7	OG	sing	1.36Å	1.37Å
C9	N10	sing	1.44Å	1.50Å
C9	H10	sing	1.09Å	1.12Å
N10	C11	sing	1.39Å	1.45Å
N10	H11	sing	1.02Å	1.02Å
C11	O12	doub	1.23Å	1.25Å
C11	C13	sing	1.52Å	1.52Å
C13	C14	sing	1.51Å	1.49Å
C13	H12	sing	1.10Å	1.12Å
C13	H13	sing	1.10Å	1.12Å
C14	S15	sing	1.70Å	1.66Å	Aromatic
C14	C18	doub	1.36Å	1.48Å	Aromatic
S15	C16	sing	1.71Å	1.71Å	Aromatic
C16	C17	doub	1.38Å	1.36Å	Aromatic
C16	H14	sing	1.08Å	1.10Å
C17	C18	sing	1.42Å	1.41Å	Aromatic
C17	H15	sing	1.08Å	1.10Å
C18	H16	sing	1.08Å	1.10Å
C19	O20	doub	1.26Å	1.25Å
C19	O21	sing	1.26Å	1.22Å
C22	C23	doub	1.33Å	1.35Å
C22	H5	sing	1.08Å	1.10Å
C23	C24	sing	1.47Å	1.48Å
C23	H4	sing	1.09Å	1.10Å
C24	C25	doub	1.39Å	1.41Å	Aromatic
C24	C29	sing	1.39Å	1.49Å	Aromatic
C25	C26	sing	1.39Å	1.48Å	Aromatic
C25	N30	sing	1.42Å	1.35Å
C26	C27	doub	1.40Å	1.36Å	Aromatic
C26	H1	sing	1.09Å	1.10Å
C27	C28	sing	1.40Å	1.49Å	Aromatic
C27	N33	sing	1.42Å	1.34Å
C28	C29	doub	1.39Å	1.36Å	Aromatic
C28	HC28	sing	1.09Å	1.10Å
C29	H3	sing	1.09Å	1.10Å
N30	O31	sing	1.25Å	1.47Å
N30	O32	doub	1.25Å	1.36Å
N33	O34	sing	1.26Å	1.50Å
N33	O35	doub	1.25Å	1.37Å
N	CA	sing	1.45Å	1.46Å
N	H	sing	1.00Å	1.02Å
N	H2	sing	1.00Å	1.02Å
CA	CB	sing	1.53Å	1.53Å
CA	C	sing	1.54Å	1.53Å
CA	H19	sing	1.10Å	1.12Å
CB	OG	sing	1.43Å	1.43Å
CB	HB2	sing	1.10Å	1.12Å
CB	HB3	sing	1.10Å	1.11Å
C	O	doub	1.26Å	1.24Å
C	OXT	sing	1.27Å	90.83Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	S1	C6	103.7°	97.9°
S1	C2	N3	115.0°	110.8°
S1	C2	C9	111.9°	109.3°
S1	C2	H9	103.7°	108.5°
S1	C6	C5	119.8°	114.1°
S1	C6	H6	108.5°	106.0°
S1	C6	H7	108.5°	108.9°
N3	C2	C9	109.6°	109.8°
N3	C2	H9	106.4°	109.7°
C2	N3	C4	129.4°	125.7°
C2	N3	H8	105.3°	117.6°
C9	C2	H9	109.9°	108.8°
C2	C9	C7	109.1°	110.2°
C2	C9	N10	112.2°	109.9°
C2	C9	H10	107.3°	110.3°
C4	N3	H8	105.3°	115.8°
N3	C4	C5	123.3°	124.2°
N3	C4	C19	113.7°	114.8°
C5	C4	C19	123.1°	120.9°
C4	C5	C6	118.3°	122.4°
C4	C5	C22	122.5°	125.1°
C4	C19	O20	123.2°	114.3°
C4	C19	O21	112.2°	114.4°
C6	C5	C22	119.2°	112.5°
C5	C6	H6	108.5°	110.4°
C5	C6	H7	108.5°	109.9°
C5	C22	C23	124.1°	122.6°
C5	C22	H5	122.6°	114.6°
H6	C6	H7	101.5°	107.4°
O8	C7	C9	122.2°	122.7°
O8	C7	OG	127.7°	125.1°
C9	C7	OG	110.1°	112.2°
C7	C9	N10	107.5°	112.2°
C7	C9	H10	112.0°	107.5°
C7	OG	CB	111.4°	115.8°
N10	C9	H10	108.8°	106.6°
C9	N10	C11	118.5°	122.8°
C9	N10	H11	122.4°	118.6°
C11	N10	H11	119.1°	118.6°
N10	C11	O12	123.6°	124.8°
N10	C11	C13	115.9°	111.7°
O12	C11	C13	120.5°	123.5°
C11	C13	C14	107.6°	113.3°
C11	C13	H12	112.9°	108.8°
C11	C13	H13	112.9°	108.6°
C14	C13	H12	112.9°	109.6°
C14	C13	H13	112.9°	109.7°
C13	C14	S15	119.0°	118.7°
C13	C14	C18	128.1°	127.6°
H12	C13	H13	97.6°	106.6°
S15	C14	C18	112.9°	113.7°
C14	S15	C16	93.9°	91.0°
C14	C18	C17	105.7°	111.2°
C14	C18	H16	128.9°	124.4°
S15	C16	C17	109.5°	112.1°
S15	C16	H14	134.5°	120.4°
C17	C16	H14	116.0°	127.6°
C16	C17	C18	118.1°	112.0°
C16	C17	H15	119.0°	123.4°
C18	C17	H15	122.9°	124.5°
C17	C18	H16	125.4°	124.4°
O20	C19	O21	124.6°	131.3°
C23	C22	H5	113.2°	122.8°
C22	C23	C24	121.3°	124.6°
C22	C23	H4	114.5°	120.0°
C24	C23	H4	124.2°	115.5°
C23	C24	C25	122.5°	121.3°
C23	C24	C29	118.7°	117.7°
C25	C24	C29	118.8°	121.1°
C24	C25	C26	118.9°	119.4°
C24	C25	N30	124.3°	122.0°
C24	C29	C28	120.9°	119.5°
C24	C29	H3	124.3°	121.5°
C26	C25	N30	116.8°	118.6°
C25	C26	C27	121.3°	120.0°
C25	C26	H1	123.8°	120.1°
C25	N30	O31	123.1°	118.8°
C25	N30	O32	119.4°	118.8°
C27	C26	H1	114.8°	119.9°
C26	C27	C28	119.7°	120.0°
C26	C27	N33	120.0°	120.0°
C28	C27	N33	120.3°	120.0°
C27	C28	C29	120.3°	120.0°
C27	C28	HC28	124.4°	120.7°
C27	N33	O34	120.3°	119.0°
C27	N33	O35	119.9°	119.0°
C29	C28	HC28	115.3°	119.3°
C28	C29	H3	114.8°	119.0°
O31	N30	O32	117.5°	122.4°
O34	N33	O35	119.8°	122.0°
CA	N	H	112.0°	118.8°
CA	N	H2	110.1°	118.8°
N	CA	CB	110.1°	110.2°
N	CA	C	115.7°	111.5°
N	CA	H19	104.5°	105.6°
H	N	H2	112.0°	121.1°
CB	CA	C	109.2°	115.8°
CB	CA	H19	111.7°	107.5°
CA	CB	OG	111.3°	111.3°
CA	CB	HB2	111.5°	111.5°
CA	CB	HB3	111.5°	110.4°
C	CA	H19	105.6°	105.6°
CA	C	O	120.1°	116.4°
CA	C	OXT	117.8°	114.7°
OG	CB	HB2	111.5°	108.4°
OG	CB	HB3	111.5°	107.4°
HB2	CB	HB3	98.9°	107.7°
O	C	OXT	116.3°	128.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C2	N3	C9	127.0°	120.8°
S1	C2	N3	H9	114.2°	119.7°
S1	C2	C9	H9	114.7°	118.3°
S1	C2	N3	C4	16.1°	37.3°
S1	C2	N3	H8	109.2°	153.3°
C2	S1	C6	C5	35.8°	46.6°
C2	S1	C6	H6	89.5°	168.2°
C2	S1	C6	H7	161.0°	76.5°
S1	C2	C9	C7	156.7°	178.3°
S1	C2	C9	N10	37.7°	57.5°
S1	C2	C9	H10	81.8°	59.8°
C6	S1	C2	N3	30.7°	51.1°
C6	S1	C2	C9	95.1°	172.1°
C6	S1	C2	H9	146.5°	69.4°
S1	C6	C5	C4	23.8°	25.2°
S1	C6	C5	H6	125.3°	119.2°
S1	C6	C5	H7	125.3°	122.6°
S1	C6	C5	C22	155.2°	155.4°
S1	C6	H6	H7	114.2°	116.3°
N3	C2	C9	H9	116.5°	120.0°
C2	N3	C4	H8	125.3°	169.5°
C2	N3	C4	C5	1.5°	6.5°
C2	N3	C4	C19	178.6°	173.3°
N3	C2	C9	C7	27.9°	60.0°
N3	C2	C9	N10	91.1°	64.2°
N3	C2	C9	H10	149.4°	178.5°
C9	C2	N3	C4	111.0°	158.1°
C9	C2	N3	H8	123.8°	32.6°
C2	C9	C7	O8	120.6°	60.3°
C2	C9	C7	N10	121.9°	122.9°
C2	C9	C7	H10	118.6°	120.3°
C2	C9	C7	OG	59.8°	119.2°
C2	C9	N10	H10	118.5°	119.6°
C2	C9	N10	C11	110.2°	149.6°
C2	C9	N10	H11	69.8°	30.4°
H9	C2	N3	C4	130.3°	82.4°
H9	C2	N3	H8	5.0°	86.9°
H9	C2	C9	C7	88.6°	60.0°
H9	C2	C9	N10	152.4°	175.8°
H9	C2	C9	H10	32.9°	58.5°
N3	C4	C5	C19	179.9°	179.8°
N3	C4	C5	C6	2.0°	0.8°
N3	C4	C5	C22	177.0°	178.5°
N3	C4	C19	O20	178.5°	89.8°
N3	C4	C19	O21	0.9°	90.3°
H8	N3	C4	C5	126.8°	176.0°
H8	N3	C4	C19	53.3°	3.7°
C4	C5	C6	C22	179.0°	179.4°
C4	C5	C6	H6	101.5°	144.4°
C4	C5	C6	H7	149.1°	97.4°
C5	C4	C19	O20	1.4°	90.0°
C5	C4	C19	O21	179.2°	90.0°
C4	C5	C22	C23	178.1°	180.0°
C4	C5	C22	H5	1.9°	0.7°
C19	C4	C5	C6	177.9°	179.5°
C19	C4	C5	C22	3.1°	1.2°
C4	C19	O20	O21	179.4°	180.0°
C5	C6	H6	H7	114.2°	119.7°
C6	C5	C22	C23	2.9°	0.6°
C6	C5	C22	H5	177.1°	178.7°
C22	C5	C6	H6	79.5°	36.2°
C22	C5	C6	H7	30.0°	82.0°
C5	C22	C23	H5	180.0°	179.2°
C5	C22	C23	C24	172.6°	179.5°
C5	C22	C23	H4	7.4°	0.7°
O8	C7	C9	OG	179.7°	179.5°
O8	C7	C9	N10	1.3°	176.8°
O8	C7	C9	H10	120.8°	59.9°
O8	C7	OG	CB	11.3°	0.0°
C7	C9	N10	H10	121.5°	117.4°
C7	C9	N10	C11	129.9°	87.4°
C7	C9	N10	H11	50.1°	92.6°
C9	C7	OG	CB	169.1°	179.5°
OG	C7	C9	N10	178.3°	3.7°
OG	C7	C9	H10	58.8°	120.6°
C7	OG	CB	CA	87.7°	180.0°
C7	OG	CB	HB2	147.0°	57.0°
C7	OG	CB	HB3	37.5°	59.0°
C9	N10	C11	H11	180.0°	179.9°
C9	N10	C11	O12	0.4°	0.1°
C9	N10	C11	C13	178.3°	179.8°
H10	C9	N10	C11	8.3°	30.0°
H10	C9	N10	H11	171.7°	150.0°
N10	C11	O12	C13	178.6°	179.8°
N10	C11	C13	C14	80.9°	177.9°
N10	C11	C13	H12	44.3°	60.0°
N10	C11	C13	H13	153.8°	55.6°
H11	N10	C11	O12	179.6°	180.0°
H11	N10	C11	C13	1.8°	0.2°
O12	C11	C13	C14	97.8°	2.0°
O12	C11	C13	H12	136.9°	120.2°
O12	C11	C13	H13	27.4°	124.2°
C11	C13	C14	H12	125.2°	121.7°
C11	C13	C14	H13	125.3°	121.6°
C11	C13	H12	H13	118.9°	116.9°
C11	C13	C14	S15	119.5°	121.8°
C11	C13	C14	C18	60.2°	58.2°
C14	C13	H12	H13	118.8°	118.7°
C13	C14	S15	C18	179.7°	180.0°
C13	C14	S15	C16	179.8°	180.0°
C13	C14	C18	C17	179.7°	180.0°
C13	C14	C18	H16	0.3°	0.1°
H12	C13	C14	S15	5.8°	0.0°
H12	C13	C14	C18	174.6°	180.0°
H13	C13	C14	S15	115.3°	116.7°
H13	C13	C14	C18	65.1°	63.3°
C14	S15	C16	C17	0.1°	0.0°
C14	S15	C16	H14	180.0°	179.9°
S15	C14	C18	C17	0.0°	0.0°
S15	C14	C18	H16	180.0°	179.9°
C18	C14	S15	C16	0.0°	0.0°
C14	C18	C17	C16	0.0°	0.0°
C14	C18	C17	H16	180.0°	179.9°
C14	C18	C17	H15	180.0°	179.9°
S15	C16	C17	H14	180.0°	179.9°
S15	C16	C17	C18	0.1°	0.0°
S15	C16	C17	H15	179.9°	179.9°
C16	C17	C18	H15	180.0°	179.9°
C16	C17	C18	H16	180.0°	179.9°
H14	C16	C17	C18	179.9°	179.9°
H14	C16	C17	H15	0.1°	0.0°
H15	C17	C18	H16	0.0°	0.2°
C22	C23	C24	H4	180.0°	178.9°
C22	C23	C24	C25	177.4°	91.2°
C22	C23	C24	C29	3.1°	88.9°
H5	C22	C23	C24	7.4°	0.3°
H5	C22	C23	H4	172.6°	178.6°
C23	C24	C25	C29	179.5°	179.9°
C23	C24	C25	C26	179.1°	180.0°
C23	C24	C25	N30	1.4°	0.1°
C23	C24	C29	C28	179.3°	180.0°
C23	C24	C29	H3	0.7°	0.1°
H4	C23	C24	C25	2.6°	89.9°
H4	C23	C24	C29	176.9°	90.0°
C24	C25	C26	N30	179.6°	180.0°
C24	C25	C26	C27	0.4°	0.1°
C24	C25	C26	H1	179.6°	180.0°
C25	C24	C29	C28	0.2°	0.0°
C25	C24	C29	H3	179.8°	180.0°
C24	C25	N30	O31	0.3°	180.0°
C24	C25	N30	O32	179.5°	0.1°
C29	C24	C25	C26	0.4°	0.0°
C29	C24	C25	N30	179.1°	180.0°
C24	C29	C28	C27	0.0°	0.1°
C24	C29	C28	H3	180.0°	180.0°
C24	C29	C28	HC28	180.0°	179.9°
C25	C26	C27	H1	180.0°	180.0°
C25	C26	C27	C28	0.1°	0.1°
C25	C26	C27	N33	179.4°	179.9°
C26	C25	N30	O31	179.3°	0.0°
C26	C25	N30	O32	0.1°	180.0°
N30	C25	C26	C27	179.2°	180.0°
N30	C25	C26	H1	0.8°	0.0°
C25	N30	O31	O32	179.2°	179.9°
C26	C27	C28	N33	179.6°	179.8°
C26	C27	C28	C29	0.1°	0.1°
C26	C27	C28	HC28	180.0°	179.9°
C26	C27	N33	O34	179.4°	179.9°
C26	C27	N33	O35	0.2°	0.1°
H1	C26	C27	C28	179.8°	179.9°
H1	C26	C27	N33	0.6°	0.1°
C27	C28	C29	HC28	180.0°	180.0°
C27	C28	C29	H3	180.0°	180.0°
C28	C27	N33	O34	0.1°	0.1°
C28	C27	N33	O35	179.8°	180.0°
N33	C27	C28	C29	179.6°	179.9°
N33	C27	C28	HC28	0.4°	0.1°
C27	N33	O34	O35	179.7°	179.9°
HC28	C28	C29	H3	0.0°	0.0°
CA	N	H	H2	124.2°	166.4°
N	CA	CB	C	128.0°	127.6°
N	CA	CB	H19	115.6°	114.6°
N	CA	C	H19	115.0°	114.2°
N	CA	CB	OG	85.5°	173.5°
N	CA	CB	HB2	149.2°	52.4°
N	CA	CB	HB3	39.7°	67.4°
N	CA	C	O	168.7°	114.2°
N	CA	C	OXT	16.5°	64.9°
H	N	CA	CB	54.7°	117.3°
H	N	CA	C	179.0°	112.7°
H	N	CA	H19	65.3°	1.5°
H2	N	CA	CB	180.0°	49.4°
H2	N	CA	C	55.7°	80.6°
H2	N	CA	H19	59.9°	165.2°
CB	CA	C	H19	120.2°	118.8°
CA	CB	OG	HB2	125.3°	123.0°
CA	CB	OG	HB3	125.2°	121.0°
CA	CB	HB2	HB3	117.4°	121.3°
CB	CA	C	O	66.5°	118.8°
CB	CA	C	OXT	141.3°	62.0°
C	CA	CB	OG	146.5°	58.9°
C	CA	CB	HB2	21.2°	180.0°
C	CA	CB	HB3	88.3°	60.3°
CA	C	O	OXT	152.5°	179.0°
H19	CA	CB	OG	30.1°	58.9°
H19	CA	CB	HB2	95.1°	62.2°
H19	CA	CB	HB3	155.4°	178.0°
H19	CA	C	O	53.6°	0.0°
H19	CA	C	OXT	98.5°	179.2°
OG	CB	HB2	HB3	117.4°	115.8°

Definition date:	2002-10-08
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Replaces:	NC2
Derived from:	1MWS