1E7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S7	C6	sing	1.81Å	1.83Å
S7	C10	sing	1.76Å	1.83Å
C6	C1	sing	1.51Å	1.55Å
C11	C10	doub	1.39Å	1.44Å	Aromatic
C11	C12	sing	1.37Å	1.47Å	Aromatic
C10	N15	sing	1.33Å	1.37Å	Aromatic
C12	C13	doub	1.40Å	1.45Å	Aromatic
N15	C14	doub	1.32Å	1.43Å	Aromatic
C13	C14	sing	1.40Å	1.44Å	Aromatic
C13	C19	sing	1.47Å	1.54Å
O20	C19	doub	1.21Å	1.40Å
C1	O4	doub	1.21Å	1.29Å
C1	N2	sing	1.35Å	1.40Å
C19	O21	sing	1.35Å	1.23Å
N2	C3	sing	1.40Å	1.48Å
C3	C23	doub	1.39Å	1.47Å	Aromatic
C3	C27	sing	1.39Å	1.50Å	Aromatic
O31	C27	sing	1.36Å	1.44Å
O31	C33	sing	1.43Å	1.45Å
C23	C24	sing	1.38Å	1.48Å	Aromatic
C27	C26	doub	1.38Å	1.48Å	Aromatic
C24	C25	doub	1.38Å	1.43Å	Aromatic
C24	CL3	sing	1.74Å	1.75Å
C26	C25	sing	1.38Å	1.44Å	Aromatic
N2	H1	sing	0.97Å	1.00Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
O21	H7	sing	0.97Å	0.95Å
C23	H8	sing	1.08Å	1.08Å
C25	H9	sing	1.08Å	1.08Å
C26	H10	sing	1.08Å	1.08Å
C33	H11	sing	1.09Å	1.10Å
C33	H12	sing	1.09Å	1.10Å
C33	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	S7	C10	102.8°	100.0°
S7	C6	C1	110.7°	109.4°
S7	C6	H2	109.2°	109.5°
S7	C6	H3	109.2°	109.5°
S7	C10	C11	119.4°	119.5°
S7	C10	N15	118.6°	119.6°
C6	C1	O4	120.2°	120.1°
C6	C1	N2	118.5°	120.0°
C1	C6	H2	109.2°	109.5°
C1	C6	H3	109.2°	109.5°
C10	C11	C12	117.7°	119.4°
C11	C10	N15	122.0°	120.9°
C10	C11	H4	121.1°	120.3°
C11	C12	C13	121.2°	118.5°
C12	C11	H4	121.2°	120.3°
C11	C12	H5	119.4°	120.8°
C10	N15	C14	120.1°	121.6°
C12	C13	C14	116.0°	119.1°
C12	C13	C19	121.4°	120.5°
C13	C12	H5	119.4°	120.8°
N15	C14	C13	122.9°	120.5°
N15	C14	H6	118.5°	119.7°
C14	C13	C19	122.6°	120.5°
C13	C14	H6	118.6°	119.8°
C13	C19	O20	119.1°	120.0°
C13	C19	O21	121.3°	120.0°
O20	C19	O21	119.7°	120.0°
O4	C1	N2	121.3°	120.0°
C1	N2	C3	130.7°	120.0°
C1	N2	H1	114.6°	120.0°
C19	O21	H7	109.5°	117.0°
N2	C3	C23	124.5°	120.0°
N2	C3	C27	118.8°	120.1°
C3	N2	H1	114.6°	120.0°
C23	C3	C27	116.7°	119.9°
C3	C23	C24	122.5°	119.9°
C3	C23	H8	118.7°	120.1°
C3	C27	O31	116.9°	120.0°
C3	C27	C26	118.7°	119.9°
C27	O31	C33	118.9°	117.0°
O31	C27	C26	124.4°	120.1°
O31	C33	H11	109.5°	109.5°
O31	C33	H12	109.5°	109.4°
O31	C33	H13	109.5°	109.4°
C23	C24	C25	119.7°	120.2°
C23	C24	CL3	120.7°	119.9°
C24	C23	H8	118.7°	120.0°
C27	C26	C25	122.7°	120.0°
C27	C26	H10	118.7°	120.0°
C25	C24	CL3	119.6°	119.9°
C24	C25	C26	119.7°	120.2°
C24	C25	H9	120.1°	119.9°
C26	C25	H9	120.2°	119.9°
C25	C26	H10	118.7°	120.0°
H2	C6	H3	109.4°	109.5°
H11	C33	H12	109.4°	109.6°
H11	C33	H13	109.4°	109.5°
H12	C33	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S7	C6	C1	H2	120.2°	120.0°
S7	C6	C1	H3	120.2°	120.0°
C6	S7	C10	C11	171.7°	179.7°
C6	S7	C10	N15	8.4°	0.0°
S7	C6	C1	O4	93.3°	0.1°
S7	C6	C1	N2	86.4°	179.7°
S7	C6	H2	H3	119.4°	120.0°
C10	S7	C6	C1	82.8°	180.0°
S7	C10	C11	N15	180.0°	179.7°
S7	C10	C11	C12	179.8°	180.0°
S7	C10	N15	C14	179.9°	179.7°
C10	S7	C6	H2	157.0°	60.1°
C10	S7	C6	H3	37.4°	60.0°
S7	C10	C11	H4	0.2°	0.0°
C6	C1	O4	N2	179.8°	179.7°
C6	C1	N2	C3	161.4°	175.2°
C6	C1	N2	H1	18.6°	4.7°
C1	C6	H2	H3	119.5°	120.0°
C10	C11	C12	H4	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.0°
C11	C10	N15	C14	0.1°	0.6°
C10	C11	C12	H5	179.9°	179.9°
C12	C11	C10	N15	0.2°	0.3°
C11	C12	C13	H5	180.0°	179.9°
C11	C12	C13	C14	0.0°	0.1°
C11	C12	C13	C19	179.7°	180.0°
C10	N15	C14	C13	0.0°	0.6°
N15	C10	C11	H4	179.8°	179.7°
C10	N15	C14	H6	180.0°	179.6°
C12	C13	C14	N15	0.0°	0.2°
C12	C13	C14	C19	179.7°	180.0°
C12	C13	C19	O20	143.2°	0.0°
C12	C13	C19	O21	37.1°	179.9°
C13	C12	C11	H4	179.9°	180.0°
C12	C13	C14	H6	179.9°	180.0°
N15	C14	C13	H6	180.0°	179.8°
N15	C14	C13	C19	179.7°	179.8°
C14	C13	C19	O20	37.1°	180.0°
C14	C13	C19	O21	142.6°	0.0°
C14	C13	C12	H5	180.0°	180.0°
C13	C19	O20	O21	179.8°	179.9°
C19	C13	C12	H5	0.3°	0.1°
C19	C13	C14	H6	0.3°	0.1°
C13	C19	O21	H7	179.8°	180.0°
O20	C19	O21	H7	0.0°	0.1°
O4	C1	N2	C3	18.8°	4.4°
O4	C1	N2	H1	161.2°	175.6°
O4	C1	C6	H2	26.8°	119.9°
O4	C1	C6	H3	146.5°	120.0°
C1	N2	C3	H1	180.0°	180.0°
C1	N2	C3	C23	2.8°	34.6°
C1	N2	C3	C27	176.9°	145.6°
N2	C1	C6	H2	153.4°	59.7°
N2	C1	C6	H3	33.8°	60.3°
N2	C3	C23	C27	179.7°	179.7°
N2	C3	C27	O31	0.5°	0.0°
N2	C3	C23	C24	179.7°	180.0°
N2	C3	C27	C26	179.7°	179.7°
N2	C3	C23	H8	0.3°	0.0°
C23	C3	C27	O31	179.8°	179.8°
C3	C23	C24	H8	180.0°	180.0°
C23	C3	C27	C26	0.1°	0.5°
C3	C23	C24	C25	0.1°	0.0°
C3	C23	C24	CL3	179.9°	180.0°
C23	C3	N2	H1	177.2°	145.4°
C3	C27	O31	C26	179.8°	179.7°
C3	C27	O31	C33	166.2°	180.0°
C27	C3	C23	C24	0.1°	0.3°
C3	C27	C26	C25	0.1°	0.6°
C27	C3	N2	H1	3.1°	34.3°
C27	C3	C23	H8	179.9°	179.8°
C3	C27	C26	H10	179.9°	179.7°
O31	C27	C26	C25	179.9°	179.7°
O31	C27	C26	H10	0.1°	0.0°
C27	O31	C33	H11	180.0°	60.0°
C27	O31	C33	H12	60.0°	60.1°
C27	O31	C33	H13	60.0°	180.0°
C33	O31	C27	C26	13.6°	0.3°
O31	C33	H11	H12	120.0°	120.0°
O31	C33	H11	H13	120.0°	120.0°
O31	C33	H12	H13	120.0°	119.9°
C23	C24	C25	CL3	180.0°	180.0°
C23	C24	C25	C26	0.2°	0.0°
C23	C24	C25	H9	179.8°	180.0°
C27	C26	C25	C24	0.2°	0.3°
C27	C26	C25	H10	180.0°	179.7°
C27	C26	C25	H9	179.8°	179.7°
C24	C25	C26	H9	180.0°	180.0°
C25	C24	C23	H8	179.9°	180.0°
C24	C25	C26	H10	179.8°	180.0°
CL3	C24	C25	C26	179.8°	180.0°
CL3	C24	C23	H8	0.1°	0.0°
CL3	C24	C25	H9	0.2°	0.0°
H4	C11	C12	H5	0.1°	0.1°
H9	C25	C26	H10	0.2°	0.0°
H11	C33	H12	H13	119.9°	120.1°

Release date:	2013-01-18
Definition date:	2012-12-18
Last modified:	2013-01-18
Release status:	REL
Processing site:	RCSB
Derived from:	4I9U