IHA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	N16	sing	1.47Å	1.45Å
C17	C18	sing	1.51Å	1.51Å
N16	C15	sing	1.38Å	1.35Å
C18	N19	doub	1.28Å	1.37Å	Aromatic
C18	S31	sing	1.71Å	1.67Å	Aromatic
N19	C20	sing	1.35Å	1.37Å	Aromatic
S31	C30	sing	1.76Å	1.61Å	Aromatic
C15	N14	doub	1.33Å	1.35Å	Aromatic
C15	N32	sing	1.33Å	1.34Å	Aromatic
C20	C30	doub	1.40Å	1.39Å	Aromatic
C20	C21	sing	1.41Å	1.39Å	Aromatic
N14	N13	sing	1.29Å	1.40Å	Aromatic
C30	C29	sing	1.39Å	1.39Å	Aromatic
C21	C22	doub	1.38Å	1.39Å	Aromatic
N32	C11	doub	1.33Å	1.34Å	Aromatic
C29	C28	doub	1.38Å	1.38Å	Aromatic
C22	C28	sing	1.39Å	1.39Å	Aromatic
C22	O23	sing	1.36Å	1.36Å
N13	C12	doub	1.32Å	1.34Å	Aromatic
C11	C12	sing	1.40Å	1.39Å	Aromatic
C11	C10	sing	1.48Å	1.48Å
O23	C24	sing	1.43Å	1.42Å
C24	C25	sing	1.51Å	1.51Å
O26	C25	doub	1.21Å	1.25Å
C25	O27	sing	1.34Å	1.25Å
O2	C3	sing	1.36Å	1.38Å
O2	C1	sing	1.43Å	1.44Å
C10	C3	doub	1.40Å	1.38Å	Aromatic
C10	C7	sing	1.40Å	1.38Å	Aromatic
O8	C7	sing	1.36Å	1.37Å
O8	C9	sing	1.43Å	1.43Å
C3	C4	sing	1.39Å	1.39Å	Aromatic
C7	C6	doub	1.39Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
O27	H1	sing	0.97Å	0.95Å
C24	H2	sing	1.09Å	1.10Å
C24	H3	sing	1.09Å	1.10Å
C21	H4	sing	1.08Å	1.08Å
C28	H5	sing	1.08Å	1.08Å
C29	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.09Å	1.10Å
C17	H8	sing	1.09Å	1.10Å
N16	H9	sing	0.97Å	1.00Å
C12	H10	sing	1.08Å	1.08Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
C6	H17	sing	1.08Å	1.08Å
C5	H18	sing	1.08Å	1.08Å
C4	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N16	C17	C18	109.7°	109.5°
C17	N16	C15	119.1°	120.0°
N16	C17	H7	109.4°	109.4°
N16	C17	H8	109.4°	109.4°
C17	N16	H9	107.0°	120.0°
C17	C18	N19	134.9°	124.2°
C17	C18	S31	114.2°	124.2°
C18	C17	H7	109.4°	109.5°
C18	C17	H8	109.4°	109.5°
N16	C15	N14	121.5°	119.6°
N16	C15	N32	118.3°	119.6°
C15	N16	H9	107.0°	120.0°
N19	C18	S31	110.9°	111.5°
C18	N19	C20	112.9°	117.8°
C18	S31	C30	92.7°	90.8°
N19	C20	C30	109.9°	111.8°
N19	C20	C21	132.3°	129.6°
S31	C30	C20	113.6°	108.0°
S31	C30	C29	123.3°	131.6°
N14	C15	N32	120.1°	120.8°
C15	N14	N13	119.8°	121.6°
C15	N32	C11	121.0°	119.3°
C30	C20	C21	117.8°	118.5°
C20	C30	C29	123.1°	120.4°
C20	C21	C22	119.9°	120.3°
C20	C21	H4	120.0°	119.8°
N14	N13	C12	120.1°	120.6°
C30	C29	C28	118.4°	120.2°
C30	C29	H6	120.8°	119.9°
C21	C22	C28	121.2°	120.5°
C21	C22	O23	119.9°	119.7°
C22	C21	H4	120.1°	119.9°
N32	C11	C12	120.2°	118.6°
N32	C11	C10	117.7°	120.7°
C29	C28	C22	119.6°	120.0°
C29	C28	H5	120.2°	120.0°
C28	C29	H6	120.8°	119.9°
C28	C22	O23	118.9°	119.7°
C22	C28	H5	120.2°	120.0°
C22	O23	C24	120.4°	117.0°
N13	C12	C11	118.8°	119.1°
N13	C12	H10	120.6°	120.4°
C12	C11	C10	122.1°	120.7°
C11	C12	H10	120.6°	120.4°
C11	C10	C3	119.9°	120.2°
C11	C10	C7	119.7°	120.2°
O23	C24	C25	108.0°	109.5°
O23	C24	H2	109.8°	109.5°
O23	C24	H3	109.8°	109.5°
C24	C25	O26	117.7°	120.0°
C24	C25	O27	119.0°	120.0°
C25	C24	H2	109.8°	109.4°
C25	C24	H3	109.8°	109.5°
O26	C25	O27	123.3°	120.0°
C25	O27	H1	109.5°	117.0°
C3	O2	C1	121.3°	116.9°
O2	C3	C10	119.1°	120.1°
O2	C3	C4	120.7°	120.2°
O2	C1	H11	109.5°	109.4°
O2	C1	H12	109.5°	109.5°
O2	C1	H13	109.5°	109.5°
C3	C10	C7	120.4°	119.6°
C10	C3	C4	120.2°	119.8°
C10	C7	O8	119.1°	120.1°
C10	C7	C6	120.0°	119.8°
C7	O8	C9	120.6°	117.0°
O8	C7	C6	120.9°	120.1°
O8	C9	H14	109.5°	109.5°
O8	C9	H15	109.5°	109.4°
O8	C9	H16	109.5°	109.4°
C3	C4	C5	119.7°	120.2°
C3	C4	H19	120.2°	119.8°
C7	C6	C5	120.0°	120.2°
C7	C6	H17	120.0°	119.9°
C4	C5	C6	119.7°	120.4°
C4	C5	H18	120.1°	119.8°
C5	C4	H19	120.2°	120.0°
C5	C6	H17	120.0°	119.9°
C6	C5	H18	120.1°	119.8°
H2	C24	H3	109.5°	109.5°
H7	C17	H8	109.5°	109.5°
H11	C1	H12	109.5°	109.5°
H11	C1	H13	109.5°	109.5°
H12	C1	H13	109.4°	109.4°
H14	C9	H15	109.5°	109.5°
H14	C9	H16	109.4°	109.5°
H15	C9	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N16	C17	C18	H7	120.0°	120.0°
N16	C17	C18	H8	120.1°	120.0°
C17	N16	C15	H9	121.4°	180.0°
N16	C17	C18	N19	58.9°	90.0°
N16	C17	C18	S31	121.5°	89.5°
C17	N16	C15	N14	80.5°	0.0°
C17	N16	C15	N32	100.0°	179.8°
N16	C17	H7	H8	119.9°	119.9°
C18	C17	N16	C15	54.3°	180.0°
C17	C18	N19	S31	179.6°	179.5°
C17	C18	N19	C20	180.0°	180.0°
C17	C18	S31	C30	179.9°	179.8°
C18	C17	H7	H8	119.8°	120.1°
C18	C17	N16	H9	67.1°	0.0°
N16	C15	N14	N32	179.5°	179.8°
N16	C15	N14	N13	180.0°	180.0°
N16	C15	N32	C11	179.9°	179.7°
C15	N16	C17	H7	65.7°	60.0°
C15	N16	C17	H8	174.3°	60.0°
N19	C18	S31	C30	0.4°	0.6°
C18	N19	C20	C30	0.1°	0.0°
C18	N19	C20	C21	179.8°	179.1°
N19	C18	C17	H7	178.9°	150.0°
N19	C18	C17	H8	61.2°	30.0°
S31	C18	N19	C20	0.3°	0.5°
C18	S31	C30	C20	0.3°	0.6°
C18	S31	C30	C29	179.9°	180.0°
S31	C18	C17	H7	1.4°	30.5°
S31	C18	C17	H8	118.5°	150.5°
N19	C20	C30	S31	0.2°	0.5°
N19	C20	C30	C21	179.9°	179.2°
N19	C20	C30	C29	179.9°	180.0°
N19	C20	C21	C22	179.9°	179.6°
N19	C20	C21	H4	0.1°	0.4°
S31	C30	C20	C29	179.7°	179.5°
S31	C30	C20	C21	179.9°	179.7°
S31	C30	C29	C28	179.7°	180.0°
S31	C30	C29	H6	0.3°	0.0°
N14	C15	N32	C11	0.6°	0.5°
C15	N14	N13	C12	0.3°	0.0°
N14	C15	N16	H9	158.2°	180.0°
N32	C15	N14	N13	0.5°	0.2°
C15	N32	C11	C12	0.4°	0.5°
C15	N32	C11	C10	179.3°	180.0°
N32	C15	N16	H9	21.4°	0.3°
C30	C20	C21	C22	0.1°	0.5°
C20	C30	C29	C28	0.0°	0.6°
C30	C20	C21	H4	180.0°	179.5°
C20	C30	C29	H6	180.0°	179.4°
C21	C20	C30	C29	0.1°	0.8°
C20	C21	C22	H4	180.0°	180.0°
C20	C21	C22	C28	0.3°	0.1°
C20	C21	C22	O23	179.9°	179.7°
N14	N13	C12	C11	0.1°	0.0°
N14	N13	C12	H10	179.9°	180.0°
C30	C29	C28	H6	180.0°	180.0°
C30	C29	C28	C22	0.3°	0.1°
C30	C29	C28	H5	179.7°	180.0°
C21	C22	C28	C29	0.5°	0.2°
C21	C22	C28	O23	179.5°	179.8°
C21	C22	O23	C24	12.4°	179.8°
C21	C22	C28	H5	179.5°	179.7°
N32	C11	C12	N13	0.2°	0.3°
N32	C11	C12	C10	179.7°	179.5°
N32	C11	C10	C3	94.4°	47.8°
N32	C11	C10	C7	85.0°	131.9°
N32	C11	C12	H10	179.8°	179.8°
C29	C28	C22	H5	180.0°	179.9°
C29	C28	C22	O23	180.0°	180.0°
C28	C22	O23	C24	168.0°	0.0°
C28	C22	C21	H4	179.7°	179.9°
C22	C28	C29	H6	179.7°	179.9°
C22	O23	C24	C25	165.9°	180.0°
C22	O23	C24	H2	46.1°	60.0°
C22	O23	C24	H3	74.3°	60.0°
O23	C22	C21	H4	0.2°	0.2°
O23	C22	C28	H5	0.0°	0.1°
N13	C12	C11	H10	180.0°	180.0°
N13	C12	C11	C10	179.5°	179.8°
C12	C11	C10	C3	85.9°	131.7°
C12	C11	C10	C7	94.6°	48.6°
C11	C10	C3	O2	0.3°	0.0°
C11	C10	C3	C7	179.4°	179.7°
C11	C10	C7	O8	0.7°	0.1°
C11	C10	C3	C4	179.1°	180.0°
C11	C10	C7	C6	179.5°	180.0°
C10	C11	C12	H10	0.5°	0.3°
O23	C24	C25	H2	119.8°	119.9°
O23	C24	C25	H3	119.8°	120.0°
O23	C24	C25	O26	18.3°	0.0°
O23	C24	C25	O27	162.2°	180.0°
O23	C24	H2	H3	120.7°	120.0°
C24	C25	O26	O27	179.5°	180.0°
C24	C25	O27	H1	179.5°	180.0°
C25	C24	H2	H3	120.7°	120.0°
O26	C25	O27	H1	0.0°	0.0°
O26	C25	C24	H2	101.5°	120.0°
O26	C25	C24	H3	138.0°	120.0°
O27	C25	C24	H2	78.0°	60.1°
O27	C25	C24	H3	42.4°	60.0°
O2	C3	C10	C4	178.8°	180.0°
O2	C3	C10	C7	179.1°	179.7°
O2	C3	C4	C5	179.5°	180.0°
C3	O2	C1	H11	180.0°	180.0°
C3	O2	C1	H12	60.0°	60.0°
C3	O2	C1	H13	60.0°	60.0°
O2	C3	C4	H19	0.5°	0.0°
C1	O2	C3	C10	128.4°	180.0°
C1	O2	C3	C4	52.8°	0.0°
O2	C1	H11	H12	120.0°	120.0°
O2	C1	H11	H13	120.0°	120.0°
O2	C1	H12	H13	120.0°	120.0°
C3	C10	C7	O8	179.9°	179.8°
C3	C10	C7	C6	0.1°	0.3°
C10	C3	C4	C5	0.7°	0.1°
C10	C3	C4	H19	179.3°	180.0°
C10	C7	O8	C6	179.8°	180.0°
C10	C7	O8	C9	170.1°	180.0°
C7	C10	C3	C4	0.3°	0.3°
C10	C7	C6	C5	0.2°	0.0°
C10	C7	C6	H17	179.8°	180.0°
O8	C7	C6	C5	179.9°	180.0°
C7	O8	C9	H14	180.0°	180.0°
C7	O8	C9	H15	60.0°	60.1°
C7	O8	C9	H16	60.0°	59.9°
O8	C7	C6	H17	0.0°	0.0°
C9	O8	C7	C6	9.7°	0.1°
O8	C9	H14	H15	120.0°	119.9°
O8	C9	H14	H16	120.0°	120.0°
O8	C9	H15	H16	120.0°	120.0°
C3	C4	C5	H19	180.0°	180.0°
C3	C4	C5	C6	0.6°	0.2°
C3	C4	C5	H18	179.4°	180.0°
C7	C6	C5	C4	0.2°	0.2°
C7	C6	C5	H17	180.0°	180.0°
C7	C6	C5	H18	179.8°	180.0°
C4	C5	C6	H18	180.0°	179.8°
C4	C5	C6	H17	179.8°	179.7°
C6	C5	C4	H19	179.4°	179.8°
H5	C28	C29	H6	0.3°	0.0°
H7	C17	N16	H9	172.9°	120.0°
H8	C17	N16	H9	53.0°	120.1°
H11	C1	H12	H13	120.0°	120.0°
H14	C9	H15	H16	120.0°	120.1°
H17	C6	C5	H18	0.2°	0.0°
H18	C5	C4	H19	0.6°	0.0°

Release date:	2012-12-21
Definition date:	2012-03-26
Last modified:	2012-12-21
Release status:	REL
Processing site:	RCSB
Derived from:	4E8W