PRD_002423

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.47Å	1.45Å
N1	H1	sing	0.97Å	1.00Å
C1	C2	sing	1.51Å	1.51Å
C1	C3	sing	1.53Å	1.53Å
C1	H2	sing	1.09Å	1.10Å
C2	O1	doub	1.21Å	1.23Å
C3	S1	sing	1.81Å	1.83Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
S1	H5	sing	1.35Å	1.30Å
N2	C4	sing	1.47Å	1.46Å
N2	H6	sing	0.97Å	1.00Å
C4	C5	sing	1.51Å	1.51Å
C4	C6	sing	1.53Å	1.52Å
C4	H7	sing	1.09Å	1.10Å
C5	O2	doub	1.21Å	1.24Å
C5	O4	sing	1.34Å	200.97Å
C6	C7	sing	1.53Å	1.53Å
C6	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C7	C8	sing	1.51Å	1.52Å
C7	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C8	O3	doub	1.21Å	1.23Å
O4	H12	sing	0.97Å	0.00Å
N3	C9	sing	1.47Å	1.46Å
N3	H13	sing	0.97Å	1.00Å
C9	C10	sing	1.51Å	1.53Å
C9	C11	sing	1.53Å	1.52Å
C9	H14	sing	1.09Å	1.10Å
C10	O5	doub	1.21Å	1.23Å
C11	S2	sing	1.81Å	1.83Å
C11	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
S2	H17	sing	1.35Å	1.30Å
N4	C12	sing	1.47Å	1.48Å
N4	H18	sing	0.97Å	1.00Å
C12	C13	sing	1.51Å	1.53Å
C12	H19	sing	1.09Å	1.10Å
C12	H20	sing	1.09Å	1.10Å
C13	O6	doub	1.21Å	1.25Å
C13	O7	sing	1.34Å	1.25Å
O7	H21	sing	0.97Å	0.95Å
N5	C14	sing	1.47Å	1.46Å
N5	H22	sing	1.01Å	1.00Å
N5	H23	sing	1.01Å	1.00Å
C14	C15	sing	1.51Å	1.52Å
C14	C16	sing	1.53Å	1.52Å
C14	H24	sing	1.09Å	1.10Å
C15	O8	doub	1.21Å	1.24Å
C15	O10	sing	1.34Å	198.87Å
C16	C17	sing	1.53Å	1.52Å
C16	H25	sing	1.09Å	1.10Å
C16	H26	sing	1.09Å	1.10Å
C17	C18	sing	1.51Å	1.52Å
C17	H27	sing	1.09Å	1.10Å
C17	H28	sing	1.09Å	1.10Å
C18	O9	doub	1.21Å	1.23Å
O10	H29	sing	0.97Å	0.00Å
C2	N2	sing	1.35Å	1.33Å
C10	N4	sing	1.35Å	1.34Å
N1	C18	sing	1.35Å	1.33Å
C8	N3	sing	1.35Å	1.33Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	H1	117.2°	120.0°
N1	C1	C2	103.6°	109.4°
N1	C1	C3	107.6°	109.4°
N1	C1	H2	112.2°	109.4°
C1	N1	C18	125.7°	120.0°
H1	N1	C18	117.1°	120.0°
C2	C1	C3	111.0°	109.5°
C2	C1	H2	111.3°	109.5°
C1	C2	O1	122.0°	120.0°
C1	C2	N2	113.9°	120.0°
C3	C1	H2	111.0°	109.5°
C1	C3	S1	116.4°	109.5°
C1	C3	H3	107.7°	109.5°
C1	C3	H4	107.7°	109.4°
O1	C2	N2	124.1°	120.0°
S1	C3	H3	107.7°	109.5°
S1	C3	H4	107.7°	109.5°
C3	S1	H5	102.0°	103.0°
H3	C3	H4	109.5°	109.5°
C4	N2	H6	119.1°	120.0°
N2	C4	C5	106.1°	109.4°
N2	C4	C6	109.4°	109.5°
N2	C4	H7	111.4°	109.5°
C4	N2	C2	121.9°	120.0°
H6	N2	C2	119.0°	120.0°
C5	C4	C6	108.7°	109.5°
C5	C4	H7	110.6°	109.5°
C4	C5	O2	117.3°	120.1°
C4	C5	O4	58.1°	119.9°
C6	C4	H7	110.5°	109.5°
C4	C6	C7	108.7°	109.5°
C4	C6	H8	109.7°	109.5°
C4	C6	H9	109.7°	109.4°
O2	C5	O4	101.0°	120.0°
C5	O4	H12	90.0°	117.0°
C7	C6	H8	109.7°	109.4°
C7	C6	H9	109.7°	109.5°
C6	C7	C8	107.9°	109.5°
C6	C7	H10	109.8°	109.4°
C6	C7	H11	109.9°	109.5°
H8	C6	H9	109.5°	109.5°
C8	C7	H10	109.8°	109.5°
C8	C7	H11	109.8°	109.5°
C7	C8	O3	121.6°	120.0°
C7	C8	N3	114.3°	120.0°
H10	C7	H11	109.5°	109.4°
O3	C8	N3	124.0°	120.0°
C9	N3	H13	119.2°	120.0°
N3	C9	C10	107.2°	109.5°
N3	C9	C11	108.1°	109.4°
N3	C9	H14	110.7°	109.5°
C9	N3	C8	121.5°	120.0°
H13	N3	C8	119.3°	120.0°
C10	C9	C11	111.4°	109.5°
C10	C9	H14	109.6°	109.5°
C9	C10	O5	120.7°	120.0°
C9	C10	N4	115.4°	120.0°
C11	C9	H14	109.7°	109.5°
C9	C11	S2	113.1°	109.5°
C9	C11	H15	108.6°	109.5°
C9	C11	H16	108.5°	109.4°
O5	C10	N4	123.8°	120.0°
S2	C11	H15	108.6°	109.5°
S2	C11	H16	108.6°	109.5°
C11	S2	H17	102.0°	103.0°
H15	C11	H16	109.5°	109.4°
C12	N4	H18	118.6°	120.0°
N4	C12	C13	109.9°	109.5°
N4	C12	H19	109.3°	109.5°
N4	C12	H20	109.3°	109.5°
C12	N4	C10	122.8°	120.0°
H18	N4	C10	118.6°	120.0°
C13	C12	H19	109.4°	109.4°
C13	C12	H20	109.4°	109.5°
C12	C13	O6	116.9°	120.0°
C12	C13	O7	117.1°	120.0°
H19	C12	H20	109.5°	109.4°
O6	C13	O7	126.0°	120.0°
C13	O7	H21	109.5°	117.0°
C14	N5	H22	109.5°	111.0°
C14	N5	H23	109.4°	111.0°
N5	C14	C15	109.8°	109.4°
N5	C14	C16	109.6°	109.5°
N5	C14	H24	110.0°	109.4°
H22	N5	H23	109.5°	111.0°
C15	C14	C16	108.9°	109.5°
C15	C14	H24	109.2°	109.5°
C14	C15	O8	117.5°	120.1°
C14	C15	O10	51.9°	120.0°
C16	C14	H24	109.2°	109.5°
C14	C16	C17	109.5°	109.5°
C14	C16	H25	109.5°	109.4°
C14	C16	H26	109.5°	109.5°
O8	C15	O10	67.7°	120.0°
C15	O10	H29	90.0°	117.0°
C17	C16	H25	109.5°	109.5°
C17	C16	H26	109.5°	109.5°
C16	C17	C18	108.5°	109.5°
C16	C17	H27	109.7°	109.5°
C16	C17	H28	109.7°	109.5°
H25	C16	H26	109.5°	109.5°
C18	C17	H27	109.7°	109.5°
C18	C17	H28	109.7°	109.4°
C17	C18	O9	120.4°	120.0°
C17	C18	N1	117.4°	120.0°
H27	C17	H28	109.5°	109.5°
O9	C18	N1	121.9°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	H1	C18	180.0°	179.8°
N1	C1	C2	C3	115.1°	119.9°
N1	C1	C2	H2	120.7°	120.0°
N1	C1	C3	H2	123.1°	119.9°
N1	C1	C2	O1	94.9°	0.1°
N1	C1	C3	S1	161.8°	60.0°
N1	C1	C3	H3	40.8°	60.0°
N1	C1	C3	H4	77.2°	180.0°
C1	N1	C18	C17	9.4°	180.0°
C1	N1	C18	O9	176.4°	0.0°
N1	C1	C2	N2	84.2°	180.0°
H1	N1	C1	C2	113.4°	25.0°
H1	N1	C1	C3	4.2°	95.0°
H1	N1	C1	H2	126.5°	145.0°
H1	N1	C18	C17	170.6°	0.2°
H1	N1	C18	O9	3.6°	179.8°
C2	C1	C3	H2	124.3°	120.1°
C1	C2	O1	N2	179.1°	179.9°
C2	C1	C3	S1	85.6°	180.0°
C2	C1	C3	H3	153.4°	59.9°
C2	C1	C3	H4	35.4°	60.0°
C1	C2	N2	C4	176.2°	180.0°
C1	C2	N2	H6	3.8°	0.1°
C2	C1	N1	C18	66.6°	154.8°
C3	C1	C2	O1	149.9°	120.0°
C1	C3	S1	H3	121.0°	120.1°
C1	C3	S1	H4	121.0°	119.9°
C1	C3	H3	H4	116.9°	119.9°
C1	C3	S1	H5	180.0°	180.0°
C3	C1	C2	N2	30.9°	60.1°
C3	C1	N1	C18	175.8°	85.3°
H2	C1	C2	O1	25.8°	119.9°
H2	C1	C3	S1	38.7°	59.9°
H2	C1	C3	H3	82.3°	180.0°
H2	C1	C3	H4	159.7°	60.1°
H2	C1	C2	N2	155.1°	60.0°
H2	C1	N1	C18	53.5°	34.7°
O1	C2	N2	C4	2.9°	0.1°
O1	C2	N2	H6	177.1°	179.9°
S1	C3	H3	H4	116.8°	120.0°
H3	C3	S1	H5	59.0°	60.0°
H4	C3	S1	H5	59.0°	60.0°
C4	N2	H6	C2	180.0°	180.0°
N2	C4	C5	C6	117.6°	120.0°
N2	C4	C5	H7	121.0°	120.0°
N2	C4	C6	H7	123.1°	120.0°
N2	C4	C5	O2	154.1°	0.0°
N2	C4	C5	O4	68.1°	180.0°
N2	C4	C6	C7	62.4°	65.0°
N2	C4	C6	H8	57.5°	55.0°
N2	C4	C6	H9	177.7°	175.0°
H6	N2	C4	C5	110.4°	95.0°
H6	N2	C4	C6	6.7°	25.0°
H6	N2	C4	H7	129.2°	145.0°
C5	C4	C6	H7	121.5°	120.0°
C4	C5	O2	O4	59.6°	180.0°
C5	C4	C6	C7	177.8°	175.0°
C5	C4	C6	H8	57.9°	65.0°
C5	C4	C6	H9	62.3°	55.0°
C4	C5	O4	H12	90.0°	180.0°
C5	C4	N2	C2	69.6°	85.0°
C6	C4	C5	O2	88.3°	120.0°
C6	C4	C5	O4	174.3°	60.0°
C4	C6	C7	H8	119.9°	120.0°
C4	C6	C7	H9	119.9°	120.0°
C4	C6	H8	H9	120.4°	120.0°
C4	C6	C7	C8	138.8°	180.0°
C4	C6	C7	H10	101.5°	60.0°
C4	C6	C7	H11	19.0°	60.0°
C6	C4	N2	C2	173.3°	155.1°
H7	C4	C5	O2	33.2°	120.0°
H7	C4	C5	O4	52.8°	60.0°
H7	C4	C6	C7	60.6°	55.0°
H7	C4	C6	H8	179.5°	175.0°
H7	C4	C6	H9	59.3°	65.0°
H7	C4	N2	C2	50.8°	35.0°
O2	C5	O4	H12	90.0°	0.0°
C7	C6	H8	H9	120.4°	120.0°
C6	C7	C8	H10	119.7°	120.0°
C6	C7	C8	H11	119.7°	120.0°
C6	C7	H10	H11	120.7°	119.9°
C6	C7	C8	O3	92.6°	0.0°
C6	C7	C8	N3	88.2°	180.0°
H8	C6	C7	C8	18.9°	60.0°
H8	C6	C7	H10	138.6°	179.9°
H8	C6	C7	H11	100.8°	60.0°
H9	C6	C7	C8	101.4°	60.0°
H9	C6	C7	H10	18.4°	60.0°
H9	C6	C7	H11	138.9°	179.9°
C8	C7	H10	H11	120.7°	120.1°
C7	C8	O3	N3	179.1°	180.0°
C7	C8	N3	C9	178.2°	179.9°
C7	C8	N3	H13	1.8°	0.0°
H10	C7	C8	O3	27.1°	120.0°
H10	C7	C8	N3	152.0°	60.0°
H11	C7	C8	O3	147.7°	120.0°
H11	C7	C8	N3	31.5°	60.0°
O3	C8	N3	C9	2.6°	0.0°
O3	C8	N3	H13	177.4°	180.0°
C9	N3	H13	C8	180.0°	179.9°
N3	C9	C10	C11	118.1°	120.0°
N3	C9	C10	H14	120.2°	120.0°
N3	C9	C11	H14	120.8°	119.9°
N3	C9	C10	O5	85.8°	0.0°
N3	C9	C11	S2	53.7°	60.0°
N3	C9	C11	H15	66.8°	60.1°
N3	C9	C11	H16	174.3°	180.0°
N3	C9	C10	N4	91.9°	180.0°
H13	N3	C9	C10	117.8°	25.0°
H13	N3	C9	C11	2.5°	95.1°
H13	N3	C9	H14	122.7°	145.0°
C10	C9	C11	H14	121.6°	120.0°
C9	C10	O5	N4	177.5°	180.0°
C10	C9	C11	S2	171.3°	180.0°
C10	C9	C11	H15	50.7°	60.0°
C10	C9	C11	H16	68.2°	60.0°
C9	C10	N4	C12	178.8°	180.0°
C9	C10	N4	H18	1.2°	0.0°
C10	C9	N3	C8	62.2°	155.0°
C11	C9	C10	O5	32.3°	120.0°
C9	C11	S2	H15	120.5°	120.0°
C9	C11	S2	H16	120.5°	120.0°
C9	C11	H15	H16	118.3°	119.9°
C9	C11	S2	H17	180.0°	180.0°
C11	C9	C10	N4	150.0°	60.0°
C11	C9	N3	C8	177.5°	85.0°
H14	C9	C10	O5	154.0°	120.0°
H14	C9	C11	S2	67.1°	60.0°
H14	C9	C11	H15	172.4°	180.0°
H14	C9	C11	H16	53.5°	60.1°
H14	C9	C10	N4	28.3°	60.0°
H14	C9	N3	C8	57.3°	35.0°
O5	C10	N4	C12	1.2°	0.0°
O5	C10	N4	H18	178.8°	180.0°
S2	C11	H15	H16	118.4°	120.0°
H15	C11	S2	H17	59.4°	60.0°
H16	C11	S2	H17	59.5°	60.0°
C12	N4	H18	C10	180.0°	180.0°
N4	C12	C13	H19	120.1°	120.0°
N4	C12	C13	H20	120.1°	120.1°
N4	C12	H19	H20	119.8°	120.0°
N4	C12	C13	O6	150.8°	0.1°
N4	C12	C13	O7	29.3°	180.0°
H18	N4	C12	C13	2.9°	0.0°
H18	N4	C12	H19	123.0°	120.0°
H18	N4	C12	H20	117.2°	120.0°
C13	C12	H19	H20	119.8°	120.0°
C12	C13	O6	O7	179.9°	179.9°
C12	C13	O7	H21	179.9°	180.0°
C13	C12	N4	C10	177.1°	180.0°
H19	C12	C13	O6	30.7°	120.1°
H19	C12	C13	O7	149.4°	60.0°
H19	C12	N4	C10	57.1°	60.0°
H20	C12	C13	O6	89.1°	120.0°
H20	C12	C13	O7	90.7°	59.9°
H20	C12	N4	C10	62.8°	59.9°
O6	C13	O7	H21	0.0°	0.1°
C14	N5	H22	H23	120.0°	124.0°
N5	C14	C15	C16	120.0°	120.0°
N5	C14	C15	H24	120.7°	120.0°
N5	C14	C16	H24	120.6°	119.9°
N5	C14	C15	O8	23.1°	20.0°
N5	C14	C15	O10	5.7°	160.0°
N5	C14	C16	C17	98.7°	65.0°
N5	C14	C16	H25	141.3°	175.0°
N5	C14	C16	H26	21.3°	55.0°
H22	N5	C14	C15	180.0°	60.0°
H22	N5	C14	C16	60.4°	60.0°
H22	N5	C14	H24	59.8°	179.9°
H23	N5	C14	C15	60.0°	64.0°
H23	N5	C14	C16	59.6°	176.0°
H23	N5	C14	H24	179.8°	56.1°
C15	C14	C16	H24	119.2°	120.1°
C14	C15	O8	O10	14.8°	180.0°
C15	C14	C16	C17	141.1°	175.1°
C15	C14	C16	H25	21.1°	55.0°
C15	C14	C16	H26	98.9°	65.0°
C14	C15	O10	H29	90.0°	180.0°
C16	C14	C15	O8	96.9°	100.0°
C16	C14	C15	O10	114.3°	80.0°
C14	C16	C17	H25	120.0°	120.0°
C14	C16	C17	H26	120.0°	120.0°
C14	C16	H25	H26	120.0°	120.0°
C14	C16	C17	C18	56.0°	180.0°
C14	C16	C17	H27	175.9°	60.0°
C14	C16	C17	H28	63.8°	60.0°
H24	C14	C15	O8	143.9°	140.0°
H24	C14	C15	O10	126.5°	40.0°
H24	C14	C16	C17	21.9°	55.0°
H24	C14	C16	H25	98.1°	65.1°
H24	C14	C16	H26	141.9°	175.0°
O8	C15	O10	H29	90.0°	0.0°
C17	C16	H25	H26	120.0°	120.0°
C16	C17	C18	H27	119.8°	120.0°
C16	C17	C18	H28	119.8°	120.0°
C16	C17	H27	H28	120.4°	120.0°
C16	C17	C18	O9	13.6°	0.0°
C16	C17	C18	N1	160.7°	180.0°
H25	C16	C17	C18	64.0°	60.0°
H25	C16	C17	H27	55.9°	180.0°
H25	C16	C17	H28	176.2°	60.0°
H26	C16	C17	C18	176.0°	60.0°
H26	C16	C17	H27	64.1°	60.0°
H26	C16	C17	H28	56.2°	NaN°
C18	C17	H27	H28	120.5°	120.0°
C17	C18	O9	N1	174.1°	180.0°
H27	C17	C18	O9	106.2°	120.0°
H27	C17	C18	N1	79.5°	60.0°
H28	C17	C18	O9	133.5°	120.0°
H28	C17	C18	N1	40.9°	60.0°

Release date:	2024-06-19
Last modified:	2024-06-19
Processing site:	RCSB