DFS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O26	S22	doub	1.42Å	1.48Å
O27	S22	doub	1.42Å	1.48Å
S22	N21	sing	1.66Å	1.71Å
S22	C23	sing	1.81Å	1.83Å
C25	C24	sing	1.53Å	1.54Å
C24	C23	sing	1.53Å	1.53Å
N21	C15	sing	1.40Å	1.20Å
C15	C16	doub	1.39Å	1.33Å	Aromatic
C15	C14	sing	1.39Å	1.46Å	Aromatic
C16	C17	sing	1.38Å	1.36Å	Aromatic
F20	C14	sing	1.35Å	1.34Å
C14	C12	doub	1.40Å	1.35Å	Aromatic
C17	C18	doub	1.38Å	1.44Å	Aromatic
C12	C18	sing	1.40Å	1.35Å	Aromatic
C12	C11	sing	1.47Å	1.50Å
C18	F19	sing	1.35Å	1.36Å
C11	N10	sing	1.35Å	1.34Å
C11	O13	doub	1.22Å	1.23Å
N10	C5	sing	1.40Å	1.42Å
C5	C4	doub	1.39Å	1.37Å	Aromatic
C5	C6	sing	1.39Å	1.40Å	Aromatic
C4	N3	sing	1.31Å	1.37Å	Aromatic
C6	C1	doub	1.39Å	1.38Å	Aromatic
N3	C2	doub	1.33Å	1.36Å	Aromatic
C1	C2	sing	1.41Å	1.35Å	Aromatic
C1	N7	sing	1.38Å	1.39Å	Aromatic
C2	N9	sing	1.36Å	1.39Å	Aromatic
N7	C8	sing	1.36Å	1.33Å	Aromatic
N9	C8	doub	1.30Å	1.35Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
N7	H3	sing	0.97Å	1.00Å
C8	H4	sing	1.08Å	1.08Å
N10	H6	sing	0.97Å	1.00Å
C16	H7	sing	1.08Å	1.08Å
C17	H8	sing	1.08Å	1.08Å
N21	H9	sing	0.97Å	1.00Å
C23	H10	sing	1.09Å	1.10Å
C23	H11	sing	1.09Å	1.10Å
C24	H12	sing	1.09Å	1.10Å
C24	H13	sing	1.09Å	1.10Å
C25	H14	sing	1.09Å	1.10Å
C25	H15	sing	1.09Å	1.10Å
C25	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O26	S22	O27	118.1°	121.1°
O26	S22	N21	109.3°	104.3°
O26	S22	C23	107.7°	110.5°
O27	S22	N21	109.3°	104.3°
O27	S22	C23	108.8°	110.5°
N21	S22	C23	102.6°	104.4°
S22	N21	C15	127.0°	120.0°
S22	N21	H9	104.9°	120.0°
S22	C23	C24	110.9°	109.5°
S22	C23	H10	109.1°	109.5°
S22	C23	H11	109.1°	109.5°
C25	C24	C23	112.7°	109.5°
C25	C24	H12	108.7°	109.5°
C25	C24	H13	108.7°	109.5°
C24	C25	H14	109.5°	109.4°
C24	C25	H15	109.5°	109.5°
C24	C25	H16	109.5°	109.5°
C24	C23	H10	109.1°	109.4°
C24	C23	H11	109.1°	109.5°
C23	C24	H12	108.6°	109.5°
C23	C24	H13	108.7°	109.5°
N21	C15	C16	113.8°	120.0°
N21	C15	C14	125.4°	120.0°
C15	N21	H9	104.9°	120.0°
C16	C15	C14	120.9°	120.0°
C15	C16	C17	119.0°	120.3°
C15	C16	H7	120.5°	119.8°
C15	C14	F20	121.1°	120.1°
C15	C14	C12	119.8°	119.8°
C16	C17	C18	120.5°	120.3°
C17	C16	H7	120.5°	119.9°
C16	C17	H8	119.8°	119.9°
F20	C14	C12	119.1°	120.1°
C14	C12	C18	119.3°	119.7°
C14	C12	C11	121.1°	120.2°
C17	C18	C12	120.6°	120.0°
C17	C18	F19	120.4°	120.0°
C18	C17	H8	119.7°	119.9°
C18	C12	C11	119.6°	120.2°
C12	C18	F19	119.0°	120.0°
C12	C11	N10	116.3°	120.0°
C12	C11	O13	119.9°	120.0°
N10	C11	O13	123.8°	120.0°
C11	N10	C5	126.8°	120.0°
C11	N10	H6	116.6°	119.9°
N10	C5	C4	123.0°	120.3°
N10	C5	C6	119.1°	120.4°
C5	N10	H6	116.6°	120.1°
C4	C5	C6	118.0°	119.3°
C5	C4	N3	124.9°	121.3°
C5	C4	H1	117.6°	119.4°
C5	C6	C1	118.5°	118.2°
C5	C6	H2	120.7°	120.9°
C4	N3	C2	114.0°	121.7°
N3	C4	H1	117.5°	119.3°
C6	C1	C2	119.1°	119.5°
C6	C1	N7	127.6°	134.3°
C1	C6	H2	120.7°	120.9°
N3	C2	C1	125.5°	120.1°
N3	C2	N9	129.3°	133.2°
C2	C1	N7	113.3°	106.2°
C1	C2	N9	105.2°	106.8°
C1	N7	C8	100.9°	107.2°
C1	N7	H3	129.5°	126.3°
C2	N9	C8	105.1°	109.7°
N7	C8	N9	115.5°	110.1°
C8	N7	H3	129.6°	126.4°
N7	C8	H4	122.3°	124.9°
N9	C8	H4	122.2°	125.0°
H10	C23	H11	109.5°	109.5°
H12	C24	H13	109.4°	109.4°
H14	C25	H15	109.5°	109.4°
H14	C25	H16	109.5°	109.5°
H15	C25	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O26	S22	O27	N21	125.7°	116.8°
O26	S22	O27	C23	123.1°	131.5°
O26	S22	N21	C23	114.1°	116.0°
O26	S22	C23	C24	37.3°	68.4°
O26	S22	N21	C15	56.2°	176.0°
O26	S22	N21	H9	178.5°	3.9°
O26	S22	C23	H10	157.5°	171.6°
O26	S22	C23	H11	83.0°	51.6°
O27	S22	N21	C23	115.3°	116.1°
O27	S22	C23	C24	91.8°	68.4°
O27	S22	N21	C15	173.2°	56.1°
O27	S22	N21	H9	50.8°	124.0°
O27	S22	C23	H10	28.4°	51.6°
O27	S22	C23	H11	147.9°	171.6°
N21	S22	C23	C24	152.5°	180.0°
S22	N21	C15	H9	122.3°	180.0°
S22	N21	C15	C16	0.1°	35.5°
S22	N21	C15	C14	178.8°	144.5°
N21	S22	C23	H10	87.3°	60.0°
N21	S22	C23	H11	32.3°	60.0°
S22	C23	C24	C25	78.0°	180.0°
S22	C23	C24	H10	120.2°	120.0°
S22	C23	C24	H11	120.2°	120.0°
C23	S22	N21	C15	57.8°	60.0°
C23	S22	N21	H9	64.5°	120.0°
S22	C23	H10	H11	119.3°	120.1°
S22	C23	C24	H12	161.5°	60.0°
S22	C23	C24	H13	42.5°	59.9°
C25	C24	C23	H12	120.5°	120.0°
C25	C24	C23	H13	120.5°	120.1°
C25	C24	C23	H10	161.8°	60.0°
C25	C24	C23	H11	42.2°	59.9°
C25	C24	H12	H13	118.5°	120.0°
C24	C25	H14	H15	120.0°	119.9°
C24	C25	H14	H16	120.0°	120.0°
C24	C25	H15	H16	120.0°	120.0°
C24	C23	H10	H11	119.4°	120.0°
C23	C24	H12	H13	118.5°	120.0°
C23	C24	C25	H14	180.0°	60.0°
C23	C24	C25	H15	60.0°	59.9°
C23	C24	C25	H16	60.0°	180.0°
N21	C15	C16	C14	178.8°	180.0°
N21	C15	C16	C17	179.2°	180.0°
N21	C15	C14	F20	1.5°	0.1°
N21	C15	C14	C12	178.4°	179.9°
N21	C15	C16	H7	0.8°	0.1°
C15	C16	C17	H7	180.0°	179.9°
C16	C15	C14	F20	179.9°	180.0°
C16	C15	C14	C12	0.2°	0.1°
C15	C16	C17	C18	1.0°	0.1°
C15	C16	C17	H8	179.0°	179.9°
C16	C15	N21	H9	122.4°	144.5°
C14	C15	C16	C17	0.4°	0.1°
C15	C14	F20	C12	179.9°	179.9°
C15	C14	C12	C18	0.3°	0.1°
C15	C14	C12	C11	178.1°	179.7°
C14	C15	C16	H7	179.6°	180.0°
C14	C15	N21	H9	58.9°	35.4°
C16	C17	C18	H8	180.0°	179.9°
C16	C17	C18	C12	0.9°	0.0°
C16	C17	C18	F19	178.9°	179.7°
F20	C14	C12	C18	179.8°	180.0°
F20	C14	C12	C11	1.8°	0.4°
C14	C12	C18	C17	0.3°	0.1°
C14	C12	C18	C11	178.4°	179.6°
C14	C12	C18	F19	179.6°	179.7°
C14	C12	C11	N10	16.6°	90.3°
C14	C12	C11	O13	161.0°	89.7°
C17	C18	C12	F19	179.8°	179.8°
C17	C18	C12	C11	178.7°	179.7°
C18	C17	C16	H7	179.0°	179.9°
C18	C12	C11	N10	165.0°	90.0°
C18	C12	C11	O13	17.4°	90.0°
C12	C18	C17	H8	179.1°	179.9°
C11	C12	C18	F19	1.1°	0.0°
C12	C11	N10	O13	177.5°	180.0°
C12	C11	N10	C5	177.9°	174.2°
C12	C11	N10	H6	2.0°	5.8°
F19	C18	C17	H8	1.1°	0.4°
C11	N10	C5	H6	180.0°	180.0°
C11	N10	C5	C4	175.1°	153.6°
C11	N10	C5	C6	5.0°	26.7°
O13	C11	N10	C5	0.4°	5.8°
O13	C11	N10	H6	179.6°	174.2°
N10	C5	C4	C6	179.8°	179.7°
N10	C5	C4	N3	179.9°	180.0°
N10	C5	C6	C1	179.9°	179.8°
N10	C5	C4	H1	0.1°	0.0°
N10	C5	C6	H2	0.1°	0.2°
C5	C4	N3	H1	180.0°	180.0°
C4	C5	C6	C1	0.1°	0.5°
C5	C4	N3	C2	0.2°	0.1°
C4	C5	C6	H2	179.9°	179.9°
C4	C5	N10	H6	4.9°	26.4°
C6	C5	C4	N3	0.1°	0.3°
C5	C6	C1	H2	180.0°	179.5°
C5	C6	C1	C2	0.1°	0.5°
C5	C6	C1	N7	179.9°	179.9°
C6	C5	C4	H1	179.9°	179.7°
C6	C5	N10	H6	175.0°	153.3°
C4	N3	C2	C1	0.3°	0.0°
C4	N3	C2	N9	179.9°	180.0°
C6	C1	C2	N3	0.2°	0.3°
C6	C1	C2	N7	179.8°	179.7°
C6	C1	C2	N9	179.8°	179.8°
C6	C1	N7	C8	179.8°	179.7°
C6	C1	N7	H3	0.2°	0.4°
N3	C2	C1	N9	179.9°	180.0°
N3	C2	C1	N7	180.0°	180.0°
N3	C2	N9	C8	180.0°	180.0°
C2	N3	C4	H1	179.8°	180.0°
C2	C1	N7	C8	0.0°	0.0°
C1	C2	N9	C8	0.1°	0.1°
C2	C1	C6	H2	179.8°	180.0°
C2	C1	N7	H3	180.0°	179.9°
N7	C1	C2	N9	0.1°	0.0°
C1	N7	C8	H3	180.0°	179.9°
C1	N7	C8	N9	0.0°	0.0°
N7	C1	C6	H2	0.1°	0.3°
C1	N7	C8	H4	179.9°	180.0°
C2	N9	C8	N7	0.1°	0.0°
C2	N9	C8	H4	179.9°	180.0°
N7	C8	N9	H4	180.0°	180.0°
N9	C8	N7	H3	180.0°	179.9°
H3	N7	C8	H4	0.0°	0.1°
H7	C16	C17	H8	1.0°	0.0°
H10	C23	C24	H12	41.3°	179.9°
H10	C23	C24	H13	77.7°	60.0°
H11	C23	C24	H12	78.3°	60.1°
H11	C23	C24	H13	162.7°	180.0°
H12	C24	C25	H14	59.5°	180.0°
H12	C24	C25	H15	60.5°	60.1°
H12	C24	C25	H16	179.5°	60.0°
H13	C24	C25	H14	59.5°	60.0°
H13	C24	C25	H15	179.5°	180.0°
H13	C24	C25	H16	60.5°	60.0°
H14	C25	H15	H16	120.0°	120.0°

Release date:	2013-10-02
Definition date:	2013-08-27
Last modified:	2013-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	4MBJ