21W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S21	C20	sing	1.70Å	1.71Å	Aromatic
S21	C22	sing	1.76Å	1.72Å	Aromatic
C20	C19	doub	1.34Å	1.38Å	Aromatic
C22	N28	sing	1.35Å	1.36Å
C22	C23	doub	1.39Å	1.39Å	Aromatic
N28	C27	doub	1.30Å	1.30Å
O18	C17	doub	1.22Å	1.23Å
C19	C23	sing	1.46Å	1.44Å	Aromatic
C19	C17	sing	1.47Å	1.46Å
C23	C24	sing	1.43Å	1.47Å
C17	N16	sing	1.35Å	1.36Å
C27	N26	sing	1.36Å	1.39Å
C24	N26	sing	1.35Å	1.39Å
C24	O25	doub	1.22Å	1.23Å
N16	C15	sing	1.47Å	1.44Å
C15	C3	sing	1.51Å	1.50Å
C2	C3	doub	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C1	C6	doub	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.51Å	1.50Å
C7	N8	sing	1.47Å	1.45Å
N8	C9	sing	1.47Å	1.45Å
C9	C10	sing	1.51Å	1.48Å
N11	C10	doub	1.31Å	1.37Å	Aromatic
N11	C12	sing	1.34Å	1.36Å	Aromatic
C10	N14	sing	1.35Å	1.32Å	Aromatic
C12	C13	doub	1.35Å	1.38Å	Aromatic
N14	C13	sing	1.37Å	1.37Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C1	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C20	H7	sing	1.08Å	1.08Å
C27	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.09Å	1.10Å
C15	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
N14	H15	sing	0.97Å	1.00Å
N26	H17	sing	0.97Å	1.00Å
N16	H18	sing	0.97Å	1.00Å
N8	H19	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	S21	C22	89.1°	92.9°
S21	C20	C19	116.1°	112.1°
S21	C20	H7	122.0°	123.9°
S21	C22	N28	117.6°	130.9°
S21	C22	C23	113.9°	109.7°
C20	C19	C23	109.5°	113.9°
C20	C19	C17	116.4°	123.1°
C19	C20	H7	121.9°	123.9°
N28	C22	C23	128.6°	119.4°
C22	N28	C27	113.4°	121.7°
C22	C23	C19	111.5°	111.3°
C22	C23	C24	116.6°	118.1°
N28	C27	N26	124.5°	121.9°
N28	C27	H8	117.8°	119.0°
O18	C17	C19	120.9°	120.0°
O18	C17	N16	122.4°	120.0°
C23	C19	C17	134.2°	123.1°
C19	C23	C24	131.9°	130.6°
C19	C17	N16	116.7°	120.0°
C23	C24	N26	112.8°	118.6°
C23	C24	O25	126.2°	120.7°
C17	N16	C15	122.8°	120.0°
C17	N16	H18	118.6°	120.0°
C27	N26	C24	124.2°	120.3°
N26	C27	H8	117.8°	119.0°
C27	N26	H17	117.9°	119.9°
N26	C24	O25	121.0°	120.7°
C24	N26	H17	117.9°	119.8°
N16	C15	C3	111.0°	109.4°
N16	C15	H9	109.1°	109.5°
N16	C15	H10	109.1°	109.4°
C15	N16	H18	118.6°	120.0°
C15	C3	C2	120.3°	120.0°
C15	C3	C4	120.5°	120.0°
C3	C15	H9	109.1°	109.5°
C3	C15	H10	109.1°	109.5°
C3	C2	C1	121.1°	120.0°
C2	C3	C4	119.1°	120.0°
C3	C2	H1	119.5°	120.0°
C2	C1	C6	119.5°	120.0°
C1	C2	H1	119.5°	120.0°
C2	C1	H3	120.2°	120.0°
C3	C4	C5	120.2°	120.0°
C3	C4	H2	119.9°	120.0°
C1	C6	C5	119.8°	120.0°
C1	C6	C7	120.7°	120.0°
C6	C1	H3	120.2°	120.0°
C4	C5	C6	120.3°	120.0°
C5	C4	H2	119.9°	120.0°
C4	C5	H4	119.8°	120.0°
C5	C6	C7	119.5°	120.0°
C6	C5	H4	119.8°	120.0°
C6	C7	N8	110.5°	109.5°
C6	C7	H11	109.2°	109.5°
C6	C7	H12	109.2°	109.5°
C7	N8	C9	110.3°	111.0°
N8	C7	H11	109.2°	109.5°
N8	C7	H12	109.2°	109.4°
C7	N8	H19	109.2°	110.9°
N8	C9	C10	110.7°	109.5°
N8	C9	H13	109.2°	109.5°
N8	C9	H14	109.2°	109.5°
C9	N8	H19	109.2°	111.0°
C9	C10	N11	121.9°	125.6°
C9	C10	N14	127.3°	125.6°
C10	C9	H13	109.2°	109.5°
C10	C9	H14	109.2°	109.5°
C10	N11	C12	108.2°	109.2°
N11	C10	N14	110.8°	108.7°
N11	C12	C13	104.7°	108.1°
N11	C12	H6	127.6°	126.0°
C10	N14	C13	105.4°	107.2°
C10	N14	H15	127.3°	126.4°
C12	C13	N14	110.9°	106.8°
C12	C13	H5	124.6°	126.6°
C13	C12	H6	127.7°	126.0°
N14	C13	H5	124.5°	126.6°
C13	N14	H15	127.3°	126.4°
H9	C15	H10	109.5°	109.5°
H11	C7	H12	109.5°	109.4°
H13	C9	H14	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S21	C20	C19	H7	180.0°	179.7°
C20	S21	C22	N28	179.6°	179.8°
C20	S21	C22	C23	0.7°	0.3°
S21	C20	C19	C23	0.2°	0.2°
S21	C20	C19	C17	179.0°	179.8°
C22	S21	C20	C19	0.5°	0.0°
S21	C22	N28	C23	179.7°	179.9°
S21	C22	N28	C27	179.6°	179.9°
S21	C22	C23	C19	0.7°	0.5°
S21	C22	C23	C24	179.9°	180.0°
C22	S21	C20	H7	179.5°	179.7°
C20	C19	C23	C22	0.3°	0.5°
C20	C19	C17	O18	0.3°	180.0°
C20	C19	C23	C17	179.1°	180.0°
C20	C19	C23	C24	179.6°	180.0°
C20	C19	C17	N16	179.7°	0.1°
N28	C22	C23	C19	179.6°	179.6°
N28	C22	C23	C24	0.2°	0.1°
C22	N28	C27	N26	0.2°	0.4°
C22	N28	C27	H8	179.8°	179.6°
C23	C22	N28	C27	0.7°	0.0°
C22	C23	C19	C24	179.3°	179.5°
C22	C23	C19	C17	179.4°	179.6°
C22	C23	C24	N26	0.8°	0.5°
C22	C23	C24	O25	179.3°	179.5°
N28	C27	N26	H8	180.0°	179.2°
N28	C27	N26	C24	0.9°	0.8°
N28	C27	N26	H17	179.0°	180.0°
O18	C17	C19	C23	179.3°	0.0°
O18	C17	C19	N16	180.0°	179.9°
O18	C17	N16	C15	9.5°	0.1°
O18	C17	N16	H18	170.5°	180.0°
C23	C19	C17	N16	0.7°	180.0°
C19	C23	C24	N26	178.5°	180.0°
C19	C23	C24	O25	0.1°	0.1°
C23	C19	C20	H7	179.8°	180.0°
C17	C19	C23	C24	1.4°	0.1°
C19	C17	N16	C15	170.5°	180.0°
C17	C19	C20	H7	1.0°	0.1°
C19	C17	N16	H18	9.5°	0.0°
C23	C24	N26	C27	1.3°	0.8°
C23	C24	N26	O25	178.6°	180.0°
C23	C24	N26	H17	178.6°	179.9°
C17	N16	C15	H18	180.0°	180.0°
C17	N16	C15	C3	110.7°	180.0°
C17	N16	C15	H9	129.0°	60.0°
C17	N16	C15	H10	9.5°	60.1°
C27	N26	C24	H17	180.0°	179.2°
C27	N26	C24	O25	179.9°	179.2°
C24	N26	C27	H8	179.1°	180.0°
O25	C24	N26	H17	0.0°	0.0°
N16	C15	C3	H9	120.2°	120.0°
N16	C15	C3	H10	120.2°	119.9°
N16	C15	C3	C2	119.6°	90.0°
N16	C15	C3	C4	60.1°	90.1°
N16	C15	H9	H10	119.3°	120.0°
C15	C3	C2	C4	179.6°	179.9°
C15	C3	C2	C1	179.9°	179.9°
C15	C3	C4	C5	179.7°	179.9°
C15	C3	C2	H1	0.2°	0.2°
C15	C3	C4	H2	0.2°	0.1°
C3	C15	H9	H10	119.3°	120.0°
C3	C15	N16	H18	69.3°	0.0°
C3	C2	C1	H1	180.0°	179.7°
C3	C2	C1	C6	0.6°	0.0°
C2	C3	C4	C5	0.1°	0.0°
C2	C3	C4	H2	179.9°	180.0°
C3	C2	C1	H3	179.4°	180.0°
C2	C3	C15	H9	120.2°	150.0°
C2	C3	C15	H10	0.7°	29.9°
C1	C2	C3	C4	0.5°	0.0°
C2	C1	C6	H3	180.0°	179.9°
C2	C1	C6	C5	0.3°	0.1°
C2	C1	C6	C7	179.9°	180.0°
C3	C4	C5	H2	180.0°	180.0°
C3	C4	C5	C6	0.2°	0.0°
C4	C3	C2	H1	179.5°	179.7°
C3	C4	C5	H4	179.8°	180.0°
C4	C3	C15	H9	60.2°	29.9°
C4	C3	C15	H10	179.7°	150.0°
C1	C6	C5	C4	0.1°	0.1°
C1	C6	C5	C7	179.8°	179.9°
C1	C6	C7	N8	72.9°	90.0°
C6	C1	C2	H1	179.4°	179.7°
C1	C6	C5	H4	179.9°	179.9°
C1	C6	C7	H11	47.3°	150.0°
C1	C6	C7	H12	167.0°	30.0°
C4	C5	C6	H4	180.0°	180.0°
C4	C5	C6	C7	179.7°	180.0°
C5	C6	C7	N8	106.9°	90.0°
C6	C5	C4	H2	179.8°	180.0°
C5	C6	C1	H3	179.7°	180.0°
C5	C6	C7	H11	132.9°	30.1°
C5	C6	C7	H12	13.3°	150.1°
C6	C7	N8	H11	120.2°	120.0°
C6	C7	N8	H12	120.2°	120.0°
C6	C7	N8	C9	128.9°	180.0°
C7	C6	C1	H3	0.1°	0.0°
C7	C6	C5	H4	0.3°	0.0°
C6	C7	H11	H12	119.5°	120.0°
C6	C7	N8	H19	8.8°	56.0°
C7	N8	C9	H19	120.1°	123.9°
C7	N8	C9	C10	160.7°	180.0°
N8	C7	H11	H12	119.5°	119.9°
C7	N8	C9	H13	79.1°	60.0°
C7	N8	C9	H14	40.5°	60.0°
N8	C9	C10	H13	120.2°	120.0°
N8	C9	C10	H14	120.2°	120.0°
N8	C9	C10	N11	52.1°	85.2°
N8	C9	C10	N14	128.3°	95.0°
C9	N8	C7	H11	111.0°	60.0°
C9	N8	C7	H12	8.7°	60.0°
N8	C9	H13	H14	119.4°	120.0°
C9	C10	N11	N14	179.7°	179.8°
C9	C10	N11	C12	180.0°	179.8°
C9	C10	N14	C13	179.9°	180.0°
C10	C9	H13	H14	119.5°	120.0°
C9	C10	N14	H15	0.1°	0.2°
C10	C9	N8	H19	40.6°	56.1°
C10	N11	C12	C13	0.2°	0.2°
N11	C10	N14	C13	0.2°	0.1°
C10	N11	C12	H6	179.8°	179.9°
N11	C10	C9	H13	68.1°	34.8°
N11	C10	C9	H14	172.3°	154.8°
N11	C10	N14	H15	179.8°	180.0°
C12	N11	C10	N14	0.3°	0.0°
N11	C12	C13	H6	180.0°	179.9°
N11	C12	C13	N14	0.1°	0.3°
N11	C12	C13	H5	180.0°	179.9°
C10	N14	C13	C12	0.1°	0.2°
C10	N14	C13	H15	180.0°	179.8°
C10	N14	C13	H5	179.9°	179.9°
N14	C10	C9	H13	111.6°	145.0°
N14	C10	C9	H14	8.1°	25.0°
C12	C13	N14	H5	180.0°	179.8°
C12	C13	N14	H15	179.9°	179.9°
N14	C13	C12	H6	179.9°	179.8°
H1	C2	C1	H3	0.6°	0.3°
H2	C4	C5	H4	0.2°	0.0°
H5	C13	C12	H6	0.0°	0.0°
H5	C13	N14	H15	0.1°	0.1°
H8	C27	N26	H17	1.0°	0.8°
H9	C15	N16	H18	50.9°	120.0°
H10	C15	N16	H18	170.5°	120.0°
H11	C7	N8	H19	128.9°	176.1°
H12	C7	N8	H19	111.4°	64.0°
H13	C9	N8	H19	160.8°	63.9°
H14	C9	N8	H19	79.6°	176.1°

Release date:	2013-09-04
Definition date:	2013-08-22
Last modified:	2013-08-30
Release status:	REL
Processing site:	RCSB
Derived from:	4MCB