P17

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S2	C3	sing	1.76Å	1.78Å
S2	C1	sing	1.81Å	1.83Å
C3	C8	doub	1.39Å	1.43Å	Aromatic
C3	C4	sing	1.39Å	1.43Å	Aromatic
C8	C7	sing	1.39Å	1.42Å	Aromatic
C8	H10	sing	1.08Å	1.10Å
C7	N9	sing	1.40Å	1.39Å
C7	C6	doub	1.39Å	1.44Å	Aromatic
N9	C10	sing	1.38Å	1.38Å
N9	H1	sing	0.97Å	1.02Å
C10	N15	doub	1.32Å	1.37Å	Aromatic
C10	N11	sing	1.33Å	1.37Å	Aromatic
N15	C14	sing	1.33Å	1.36Å	Aromatic
C14	N19	sing	1.37Å	1.39Å	Aromatic
C14	C13	doub	1.41Å	1.42Å	Aromatic
N19	C20	sing	1.47Å	1.47Å
N19	C18	sing	1.35Å	1.34Å	Aromatic
C20	H4	sing	1.09Å	1.11Å
C20	H5	sing	1.09Å	1.12Å
C20	H6	sing	1.09Å	1.12Å
C18	O21	doub	1.22Å	1.23Å
C18	C17	sing	1.47Å	1.50Å	Aromatic
C17	C22	sing	1.48Å	1.52Å	Aromatic
C17	C16	doub	1.37Å	1.36Å	Aromatic
C22	C27	sing	1.39Å	1.44Å	Aromatic
C22	C23	doub	1.39Å	1.45Å	Aromatic
C27	C26	doub	1.38Å	1.42Å	Aromatic
C27	CL2	sing	1.74Å	4.15Å
CL1	C23	sing	1.74Å	4.13Å
C26	C25	sing	1.38Å	1.42Å	Aromatic
C26	H7	sing	1.08Å	1.10Å
C25	C24	doub	1.38Å	1.42Å	Aromatic
C25	H8	sing	1.08Å	1.10Å
C24	C23	sing	1.38Å	1.42Å	Aromatic
C24	H9	sing	1.08Å	1.10Å
C16	C13	sing	1.41Å	1.52Å	Aromatic
C16	H3	sing	1.08Å	1.10Å
C13	C12	sing	1.40Å	1.41Å	Aromatic
C12	N11	doub	1.32Å	1.37Å	Aromatic
C12	H2	sing	1.08Å	1.10Å
C6	C5	sing	1.38Å	1.42Å	Aromatic
C6	H16	sing	1.08Å	1.10Å
C5	C4	doub	1.38Å	1.41Å	Aromatic
C5	H15	sing	1.08Å	1.10Å
C4	H14	sing	1.08Å	1.10Å
C1	H11	sing	1.09Å	1.12Å
C1	H12	sing	1.09Å	1.11Å
C1	H13	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	S2	C1	100.1°	100.0°
S2	C3	C8	119.1°	120.1°
S2	C3	C4	120.5°	120.0°
S2	C1	H11	100.1°	109.5°
S2	C1	H12	115.8°	109.5°
S2	C1	H13	115.8°	109.4°
C8	C3	C4	120.4°	119.9°
C3	C8	C7	120.4°	119.9°
C3	C8	H10	120.0°	120.1°
C3	C4	C5	119.9°	120.1°
C3	C4	H14	120.8°	120.0°
C7	C8	H10	119.6°	120.0°
C8	C7	N9	116.9°	120.1°
C8	C7	C6	118.5°	119.9°
N9	C7	C6	124.5°	120.1°
C7	N9	C10	125.0°	120.0°
C7	N9	H1	106.7°	120.0°
C7	C6	C5	121.0°	120.1°
C7	C6	H16	120.2°	119.9°
C10	N9	H1	106.7°	120.0°
N9	C10	N15	120.0°	118.8°
N9	C10	N11	120.4°	118.8°
N15	C10	N11	119.6°	122.4°
C10	N15	C14	122.8°	120.5°
C10	N11	C12	120.6°	121.2°
N15	C14	N19	120.7°	120.9°
N15	C14	C13	118.0°	118.7°
N19	C14	C13	121.3°	120.4°
C14	N19	C20	117.0°	119.6°
C14	N19	C18	121.8°	120.7°
C14	C13	C16	118.2°	120.2°
C14	C13	C12	119.1°	118.6°
C20	N19	C18	121.3°	119.7°
N19	C20	H4	117.0°	109.5°
N19	C20	H5	109.5°	109.4°
N19	C20	H6	109.5°	109.4°
N19	C18	O21	122.6°	119.9°
N19	C18	C17	120.6°	120.3°
H4	C20	H5	109.5°	109.5°
H4	C20	H6	109.5°	109.5°
H5	C20	H6	100.6°	109.5°
O21	C18	C17	116.8°	119.8°
C18	C17	C22	123.0°	120.3°
C18	C17	C16	119.8°	119.3°
C22	C17	C16	117.3°	120.4°
C17	C22	C27	121.5°	120.1°
C17	C22	C23	119.1°	120.2°
C17	C16	C13	118.3°	119.1°
C17	C16	H3	115.7°	120.5°
C27	C22	C23	119.4°	119.7°
C22	C27	C26	119.8°	119.9°
C22	C27	CL2	19.5°	120.1°
C22	C23	CL1	18.7°	120.1°
C22	C23	C24	119.5°	119.8°
C26	C27	CL2	100.3°	120.0°
C27	C26	C25	120.5°	120.1°
C27	C26	H7	119.7°	119.9°
CL1	C23	C24	100.8°	120.1°
C25	C26	H7	119.8°	120.0°
C26	C25	C24	120.5°	120.3°
C26	C25	H8	119.6°	119.8°
C24	C25	H8	119.9°	119.9°
C25	C24	C23	120.3°	120.2°
C25	C24	H9	119.9°	120.0°
C23	C24	H9	119.9°	119.9°
C13	C16	H3	126.0°	120.5°
C16	C13	C12	122.7°	121.2°
C13	C12	N11	119.9°	118.6°
C13	C12	H2	121.5°	120.7°
N11	C12	H2	118.6°	120.7°
C5	C6	H16	118.8°	120.0°
C6	C5	C4	119.8°	120.1°
C6	C5	H15	120.5°	120.0°
C4	C5	H15	119.6°	119.9°
C5	C4	H14	119.4°	119.9°
H11	C1	H12	115.8°	109.5°
H11	C1	H13	115.8°	109.5°
H12	C1	H13	94.6°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S2	C3	C8	C4	180.0°	179.8°
S2	C3	C8	C7	179.8°	179.7°
S2	C3	C8	H10	0.2°	0.2°
S2	C3	C4	C5	179.8°	180.0°
S2	C3	C4	H14	0.2°	0.0°
C3	S2	C1	H11	180.0°	180.0°
C3	S2	C1	H12	54.8°	59.9°
C3	S2	C1	H13	54.8°	60.0°
C1	S2	C3	C8	122.9°	179.7°
C1	S2	C3	C4	57.1°	0.0°
S2	C1	H11	H12	125.2°	120.1°
S2	C1	H11	H13	125.3°	119.9°
S2	C1	H12	H13	121.6°	120.0°
C3	C8	C7	H10	180.0°	179.5°
C3	C8	C7	N9	179.5°	179.7°
C3	C8	C7	C6	0.1°	0.6°
C8	C3	C4	C5	0.2°	0.3°
C8	C3	C4	H14	179.8°	179.8°
C4	C3	C8	C7	0.2°	0.5°
C4	C3	C8	H10	179.8°	180.0°
C3	C4	C5	C6	0.0°	0.0°
C3	C4	C5	H14	180.0°	180.0°
C3	C4	C5	H15	180.0°	180.0°
C8	C7	N9	C6	179.7°	179.7°
C8	C7	N9	C10	166.9°	34.1°
C8	C7	N9	H1	41.6°	145.8°
C8	C7	C6	C5	0.0°	0.3°
C8	C7	C6	H16	180.0°	179.7°
H10	C8	C7	N9	0.4°	0.2°
H10	C8	C7	C6	179.9°	179.9°
C7	N9	C10	H1	125.3°	180.0°
C7	N9	C10	N15	2.4°	174.8°
C7	N9	C10	N11	177.5°	5.5°
N9	C7	C6	C5	179.6°	180.0°
N9	C7	C6	H16	0.4°	0.0°
C6	C7	N9	C10	13.4°	146.1°
C6	C7	N9	H1	138.7°	33.9°
C7	C6	C5	H16	180.0°	179.9°
C7	C6	C5	C4	0.0°	0.0°
C7	C6	C5	H15	179.9°	179.9°
N9	C10	N15	N11	179.9°	179.7°
N9	C10	N15	C14	179.6°	179.7°
N9	C10	N11	C12	179.6°	179.9°
H1	N9	C10	N15	127.7°	5.2°
H1	N9	C10	N11	52.2°	174.5°
C10	N15	C14	N19	179.8°	179.7°
C10	N15	C14	C13	0.1°	0.5°
N15	C10	N11	C12	0.4°	0.2°
N11	C10	N15	C14	0.4°	0.6°
C10	N11	C12	C13	0.0°	0.1°
C10	N11	C12	H2	180.0°	180.0°
N15	C14	N19	C13	179.9°	179.7°
N15	C14	N19	C20	0.5°	0.3°
N15	C14	N19	C18	179.4°	179.7°
N15	C14	C13	C16	179.4°	179.7°
N15	C14	C13	C12	0.3°	0.2°
C14	N19	C20	C18	179.9°	180.0°
C14	N19	C20	H4	180.0°	180.0°
C14	N19	C20	H5	54.7°	60.0°
C14	N19	C20	H6	54.7°	60.0°
C14	N19	C18	O21	179.8°	179.9°
C14	N19	C18	C17	0.1°	0.0°
N19	C14	C13	C16	0.5°	0.0°
N19	C14	C13	C12	179.9°	179.9°
C13	C14	N19	C20	179.6°	180.0°
C13	C14	N19	C18	0.4°	0.0°
C14	C13	C16	C17	0.3°	0.0°
C14	C13	C16	C12	179.6°	179.9°
C14	C13	C16	H3	179.7°	179.9°
C14	C13	C12	N11	0.3°	0.2°
C14	C13	C12	H2	179.7°	180.0°
N19	C20	H4	H5	125.3°	120.0°
N19	C20	H4	H6	125.3°	120.0°
N19	C20	H5	H6	115.2°	119.9°
C20	N19	C18	O21	0.2°	0.0°
C20	N19	C18	C17	179.9°	180.0°
C18	N19	C20	H4	0.1°	0.0°
C18	N19	C20	H5	125.2°	120.0°
C18	N19	C20	H6	125.4°	120.0°
N19	C18	O21	C17	179.9°	180.0°
N19	C18	C17	C22	179.1°	180.0°
N19	C18	C17	C16	0.1°	0.0°
H4	C20	H5	H6	115.3°	120.1°
O21	C18	C17	C22	0.8°	0.0°
O21	C18	C17	C16	180.0°	179.9°
C18	C17	C22	C16	179.1°	179.9°
C18	C17	C22	C27	90.3°	90.0°
C18	C17	C22	C23	89.3°	89.7°
C18	C17	C16	C13	0.0°	0.0°
C18	C17	C16	H3	180.0°	180.0°
C17	C22	C27	C23	179.6°	179.7°
C17	C22	C27	C26	179.1°	180.0°
C17	C22	C27	CL2	177.9°	0.0°
C17	C22	C23	CL1	179.9°	0.3°
C17	C22	C23	C24	178.5°	179.7°
C22	C17	C16	C13	179.2°	179.9°
C22	C17	C16	H3	0.8°	0.1°
C16	C17	C22	C27	88.8°	90.0°
C16	C17	C22	C23	91.5°	90.2°
C17	C16	C13	H3	180.0°	180.0°
C17	C16	C13	C12	179.9°	179.9°
C22	C27	C26	CL2	1.0°	180.0°
C27	C22	C23	CL1	0.4°	180.0°
C22	C27	C26	C25	0.2°	0.0°
C22	C27	C26	H7	179.8°	180.0°
C27	C22	C23	C24	1.2°	0.6°
C23	C22	C27	C26	0.6°	0.3°
C23	C22	C27	CL2	2.5°	179.7°
C22	C23	CL1	C24	178.6°	179.4°
C22	C23	C24	C25	1.0°	0.6°
C22	C23	C24	H9	179.0°	179.7°
C27	C26	C25	H7	180.0°	180.0°
C27	C26	C25	C24	0.4°	0.1°
C27	C26	C25	H8	179.7°	180.0°
CL2	C27	C26	C25	1.2°	180.0°
CL2	C27	C26	H7	178.7°	0.0°
CL1	C23	C24	C25	0.5°	180.0°
CL1	C23	C24	H9	179.5°	0.3°
C26	C25	C24	H8	180.0°	179.9°
C26	C25	C24	C23	0.3°	0.4°
C26	C25	C24	H9	179.7°	180.0°
H7	C26	C25	C24	179.6°	179.9°
H7	C26	C25	H8	0.3°	0.0°
C25	C24	C23	H9	180.0°	179.7°
H8	C25	C24	C23	179.7°	179.7°
H8	C25	C24	H9	0.3°	0.0°
C16	C13	C12	N11	179.3°	180.0°
C16	C13	C12	H2	0.7°	0.1°
H3	C16	C13	C12	0.1°	0.1°
C13	C12	N11	H2	180.0°	179.8°
C6	C5	C4	H15	180.0°	180.0°
C6	C5	C4	H14	179.9°	180.0°
H16	C6	C5	C4	180.0°	180.0°
H16	C6	C5	H15	0.0°	0.0°
H15	C5	C4	H14	0.1°	0.0°
H11	C1	H12	H13	121.7°	120.0°

Definition date:	2002-07-31
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1M52