IWB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	C19	sing	1.51Å	0.00Å
O23	C22	sing	1.35Å	0.00Å
C19	O21	doub	1.21Å	0.00Å
C19	C18	sing	1.42Å	0.00Å
C22	C18	doub	1.36Å	0.00Å
C22	C24	sing	1.48Å	0.00Å
C18	C7	sing	1.51Å	0.00Å
C24	O25	doub	1.21Å	0.00Å
C24	N6	sing	1.35Å	0.00Å
C7	N6	sing	1.47Å	0.00Å
C7	C8	sing	1.51Å	0.00Å
N6	C5	sing	1.46Å	0.00Å
C8	C17	doub	1.38Å	0.00Å	Aromatic
C8	C9	sing	1.38Å	0.00Å	Aromatic
C17	C16	sing	1.38Å	0.00Å	Aromatic
C9	C10	doub	1.38Å	0.00Å	Aromatic
C16	C11	doub	1.40Å	0.00Å	Aromatic
C5	C4	sing	1.53Å	0.00Å
C4	C3	sing	1.51Å	0.00Å
C10	C11	sing	1.40Å	0.00Å	Aromatic
C11	C12	sing	1.48Å	0.00Å
C12	O15	doub	1.22Å	0.00Å
C12	O13	sing	1.35Å	0.00Å
C3	C2	doub	1.34Å	0.00Å	Aromatic
C3	C26	sing	1.46Å	0.00Å	Aromatic
O13	C14	sing	1.45Å	0.00Å
C1	C2	sing	1.51Å	0.00Å
C27	C26	sing	1.40Å	0.00Å	Aromatic
C27	C28	doub	1.37Å	0.00Å	Aromatic
C2	N32	sing	1.37Å	0.00Å	Aromatic
C26	C31	doub	1.41Å	0.00Å	Aromatic
C28	C29	sing	1.39Å	0.00Å	Aromatic
N32	C31	sing	1.38Å	0.00Å	Aromatic
C31	C30	sing	1.39Å	0.00Å	Aromatic
C29	C30	doub	1.38Å	0.00Å	Aromatic
C1	H1	sing	1.09Å	0.00Å
C1	H2	sing	1.09Å	0.00Å
C1	H3	sing	1.09Å	0.00Å
C4	H4	sing	1.09Å	0.00Å
C4	H5	sing	1.09Å	0.00Å
C5	H6	sing	1.09Å	0.00Å
C5	H7	sing	1.09Å	0.00Å
C7	H8	sing	1.09Å	0.00Å
C9	H9	sing	1.08Å	0.00Å
C10	H10	sing	1.08Å	0.00Å
C14	H11	sing	1.09Å	0.00Å
C14	H12	sing	1.09Å	0.00Å
C14	H13	sing	1.09Å	0.00Å
C16	H14	sing	1.08Å	0.00Å
C17	H15	sing	1.08Å	0.00Å
C20	H16	sing	1.09Å	0.00Å
C20	H17	sing	1.09Å	0.00Å
C20	H18	sing	1.09Å	0.00Å
O23	H19	sing	0.97Å	0.00Å
C27	H20	sing	1.08Å	0.00Å
C28	H21	sing	1.08Å	0.00Å
C29	H22	sing	1.08Å	0.00Å
C30	H23	sing	1.08Å	0.00Å
N32	H24	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C19	O21	90.0°	120.0°
C20	C19	C18	90.0°	120.0°
C19	C20	H16	90.0°	109.5°
C19	C20	H17	90.0°	109.5°
C19	C20	H18	90.0°	109.5°
O23	C22	C18	90.0°	125.4°
O23	C22	C24	90.0°	125.5°
C22	O23	H19	90.0°	114.0°
O21	C19	C18	90.0°	120.0°
C19	C18	C22	90.0°	126.6°
C19	C18	C7	90.0°	126.6°
C18	C22	C24	90.0°	109.1°
C22	C18	C7	90.0°	106.7°
C22	C24	O25	90.0°	125.0°
C22	C24	N6	90.0°	110.0°
C18	C7	N6	90.0°	106.2°
C18	C7	C8	90.0°	110.1°
C18	C7	H8	90.0°	110.1°
O25	C24	N6	90.0°	125.0°
C24	N6	C7	90.0°	108.0°
C24	N6	C5	90.0°	126.0°
N6	C7	C8	90.0°	110.2°
C7	N6	C5	90.0°	126.0°
N6	C7	H8	90.0°	110.1°
C7	C8	C17	90.0°	119.9°
C7	C8	C9	90.0°	119.8°
C8	C7	H8	90.0°	110.1°
N6	C5	C4	90.0°	109.5°
N6	C5	H6	90.0°	109.5°
N6	C5	H7	90.0°	109.5°
C17	C8	C9	90.0°	120.3°
C8	C17	C16	90.0°	120.2°
C8	C17	H15	90.0°	119.9°
C8	C9	C10	90.0°	120.2°
C8	C9	H9	90.0°	119.9°
C17	C16	C11	90.0°	119.9°
C17	C16	H14	90.0°	120.0°
C16	C17	H15	90.0°	119.9°
C9	C10	C11	90.0°	119.8°
C10	C9	H9	90.0°	119.9°
C9	C10	H10	90.0°	120.1°
C16	C11	C10	90.0°	119.7°
C16	C11	C12	90.0°	120.1°
C11	C16	H14	90.0°	120.1°
C5	C4	C3	90.0°	109.5°
C5	C4	H4	90.0°	109.5°
C5	C4	H5	90.0°	109.5°
C4	C5	H6	90.0°	109.5°
C4	C5	H7	90.0°	109.4°
C4	C3	C2	90.0°	126.5°
C4	C3	C26	90.0°	126.5°
C3	C4	H4	90.0°	109.5°
C3	C4	H5	90.0°	109.5°
C10	C11	C12	90.0°	120.2°
C11	C10	H10	90.0°	120.1°
C11	C12	O15	90.0°	120.0°
C11	C12	O13	90.0°	120.0°
O15	C12	O13	90.0°	120.0°
C12	O13	C14	90.0°	117.0°
C2	C3	C26	90.0°	107.0°
C3	C2	C1	90.0°	125.1°
C3	C2	N32	90.0°	109.9°
C3	C26	C27	90.0°	134.0°
C3	C26	C31	90.0°	106.1°
O13	C14	H11	90.0°	109.5°
O13	C14	H12	90.0°	109.5°
O13	C14	H13	90.0°	109.4°
C1	C2	N32	90.0°	125.0°
C2	C1	H1	90.0°	109.5°
C2	C1	H2	90.0°	109.5°
C2	C1	H3	90.0°	109.5°
C26	C27	C28	90.0°	119.8°
C27	C26	C31	90.0°	119.9°
C26	C27	H20	90.0°	120.1°
C27	C28	C29	90.0°	120.5°
C28	C27	H20	90.0°	120.1°
C27	C28	H21	90.0°	119.8°
C2	N32	C31	90.0°	109.9°
C2	N32	H24	90.0°	125.1°
C26	C31	N32	90.0°	107.1°
C26	C31	C30	90.0°	119.4°
C28	C29	C30	90.0°	120.7°
C29	C28	H21	90.0°	119.7°
C28	C29	H22	90.0°	119.7°
N32	C31	C30	90.0°	133.5°
C31	N32	H24	90.0°	125.0°
C31	C30	C29	90.0°	119.7°
C31	C30	H23	90.0°	120.1°
C30	C29	H22	90.0°	119.6°
C29	C30	H23	90.0°	120.2°
H1	C1	H2	90.0°	109.4°
H1	C1	H3	90.0°	109.5°
H2	C1	H3	90.0°	109.5°
H4	C4	H5	90.0°	109.4°
H6	C5	H7	90.0°	109.4°
H11	C14	H12	90.0°	109.5°
H11	C14	H13	90.0°	109.5°
H12	C14	H13	90.0°	109.5°
H16	C20	H17	90.0°	109.4°
H16	C20	H18	90.0°	109.5°
H17	C20	H18	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C19	O21	C18	90.0°	180.0°
C20	C19	C18	C22	90.0°	180.0°
C20	C19	C18	C7	90.0°	0.1°
C19	C20	H16	H17	90.0°	120.0°
C19	C20	H16	H18	90.0°	120.0°
C19	C20	H17	H18	90.0°	120.1°
O23	C22	C18	C19	90.0°	0.0°
O23	C22	C18	C24	90.0°	179.8°
O23	C22	C18	C7	90.0°	180.0°
O23	C22	C24	O25	90.0°	0.2°
O23	C22	C24	N6	90.0°	179.9°
O21	C19	C18	C22	90.0°	0.0°
O21	C19	C18	C7	90.0°	179.9°
O21	C19	C20	H16	90.0°	0.0°
O21	C19	C20	H17	90.0°	120.0°
O21	C19	C20	H18	90.0°	120.0°
C19	C18	C22	C7	90.0°	180.0°
C19	C18	C22	C24	90.0°	179.8°
C19	C18	C7	N6	90.0°	180.0°
C19	C18	C7	C8	90.0°	60.7°
C19	C18	C7	H8	90.0°	60.8°
C18	C19	C20	H16	90.0°	180.0°
C18	C19	C20	H17	90.0°	60.0°
C18	C19	C20	H18	90.0°	60.0°
C18	C22	C24	O25	90.0°	179.9°
C18	C22	C24	N6	90.0°	0.4°
C22	C18	C7	N6	90.0°	0.0°
C22	C18	C7	C8	90.0°	119.2°
C22	C18	C7	H8	90.0°	119.2°
C18	C22	O23	H19	90.0°	180.0°
C24	C22	C18	C7	90.0°	0.2°
C22	C24	O25	N6	90.0°	179.7°
C22	C24	N6	C7	90.0°	0.3°
C22	C24	N6	C5	90.0°	179.9°
C24	C22	O23	H19	90.0°	0.3°
C18	C7	N6	C24	90.0°	0.2°
C18	C7	N6	C8	90.0°	119.2°
C18	C7	N6	H8	90.0°	119.2°
C18	C7	C8	H8	90.0°	121.6°
C18	C7	N6	C5	90.0°	179.9°
C18	C7	C8	C17	90.0°	103.2°
C18	C7	C8	C9	90.0°	77.2°
O25	C24	N6	C7	90.0°	180.0°
O25	C24	N6	C5	90.0°	0.2°
C24	N6	C7	C5	90.0°	179.7°
C24	N6	C7	C8	90.0°	119.4°
C24	N6	C5	C4	90.0°	90.3°
C24	N6	C5	H6	90.0°	149.7°
C24	N6	C5	H7	90.0°	29.7°
C24	N6	C7	H8	90.0°	119.0°
N6	C7	C8	H8	90.0°	121.6°
N6	C7	C8	C17	90.0°	140.0°
N6	C7	C8	C9	90.0°	39.7°
C7	N6	C5	C4	90.0°	90.0°
C7	N6	C5	H6	90.0°	30.0°
C7	N6	C5	H7	90.0°	150.0°
C8	C7	N6	C5	90.0°	60.8°
C7	C8	C17	C9	90.0°	179.7°
C7	C8	C17	C16	90.0°	179.8°
C7	C8	C9	C10	90.0°	179.9°
C7	C8	C9	H9	90.0°	0.1°
C7	C8	C17	H15	90.0°	0.0°
N6	C5	C4	H6	90.0°	120.1°
N6	C5	C4	H7	90.0°	120.0°
N6	C5	C4	C3	90.0°	180.0°
N6	C5	C4	H4	90.0°	59.9°
N6	C5	C4	H5	90.0°	60.0°
N6	C5	H6	H7	90.0°	120.0°
C5	N6	C7	H8	90.0°	60.7°
C8	C17	C16	H15	90.0°	179.8°
C17	C8	C9	C10	90.0°	0.3°
C8	C17	C16	C11	90.0°	0.5°
C17	C8	C7	H8	90.0°	18.4°
C17	C8	C9	H9	90.0°	179.8°
C8	C17	C16	H14	90.0°	179.7°
C9	C8	C17	C16	90.0°	0.5°
C8	C9	C10	H9	90.0°	179.9°
C8	C9	C10	C11	90.0°	0.0°
C9	C8	C7	H8	90.0°	161.3°
C8	C9	C10	H10	90.0°	180.0°
C9	C8	C17	H15	90.0°	179.7°
C17	C16	C11	H14	90.0°	179.8°
C17	C16	C11	C10	90.0°	0.2°
C17	C16	C11	C12	90.0°	179.8°
C9	C10	C11	C16	90.0°	0.0°
C9	C10	C11	H10	90.0°	180.0°
C9	C10	C11	C12	90.0°	180.0°
C16	C11	C10	C12	90.0°	180.0°
C16	C11	C12	O15	90.0°	180.0°
C16	C11	C12	O13	90.0°	0.0°
C16	C11	C10	H10	90.0°	180.0°
C11	C16	C17	H15	90.0°	179.7°
C5	C4	C3	H4	90.0°	120.0°
C5	C4	C3	H5	90.0°	120.0°
C5	C4	C3	C2	90.0°	89.9°
C5	C4	C3	C26	90.0°	90.0°
C5	C4	H4	H5	90.0°	120.0°
C4	C5	H6	H7	90.0°	119.9°
C4	C3	C2	C26	90.0°	180.0°
C4	C3	C2	C1	90.0°	0.0°
C4	C3	C26	C27	90.0°	0.0°
C4	C3	C2	N32	90.0°	179.8°
C4	C3	C26	C31	90.0°	180.0°
C3	C4	H4	H5	90.0°	120.0°
C3	C4	C5	H6	90.0°	60.0°
C3	C4	C5	H7	90.0°	60.0°
C10	C11	C12	O15	90.0°	0.0°
C10	C11	C12	O13	90.0°	180.0°
C11	C10	C9	H9	90.0°	180.0°
C10	C11	C16	H14	90.0°	180.0°
C11	C12	O15	O13	90.0°	180.0°
C11	C12	O13	C14	90.0°	180.0°
C12	C11	C10	H10	90.0°	0.0°
C12	C11	C16	H14	90.0°	0.0°
O15	C12	O13	C14	90.0°	0.0°
C12	O13	C14	H11	90.0°	60.0°
C12	O13	C14	H12	90.0°	180.0°
C12	O13	C14	H13	90.0°	60.0°
C3	C2	C1	N32	90.0°	179.7°
C2	C3	C26	C27	90.0°	180.0°
C2	C3	C26	C31	90.0°	0.0°
C3	C2	N32	C31	90.0°	0.4°
C3	C2	C1	H1	90.0°	89.7°
C3	C2	C1	H2	90.0°	30.3°
C3	C2	C1	H3	90.0°	150.3°
C2	C3	C4	H4	90.0°	150.0°
C2	C3	C4	H5	90.0°	30.1°
C3	C2	N32	H24	90.0°	179.7°
C26	C3	C2	C1	90.0°	180.0°
C3	C26	C27	C31	90.0°	180.0°
C3	C26	C27	C28	90.0°	180.0°
C26	C3	C2	N32	90.0°	0.2°
C3	C26	C31	N32	90.0°	0.2°
C3	C26	C31	C30	90.0°	180.0°
C26	C3	C4	H4	90.0°	30.0°
C26	C3	C4	H5	90.0°	150.0°
C3	C26	C27	H20	90.0°	0.0°
O13	C14	H11	H12	90.0°	120.0°
O13	C14	H11	H13	90.0°	119.9°
O13	C14	H12	H13	90.0°	120.0°
C1	C2	N32	C31	90.0°	179.9°
C2	C1	H1	H2	90.0°	120.0°
C2	C1	H1	H3	90.0°	120.0°
C2	C1	H2	H3	90.0°	120.0°
C1	C2	N32	H24	90.0°	0.1°
C26	C27	C28	H20	90.0°	180.0°
C26	C27	C28	C29	90.0°	0.0°
C27	C26	C31	N32	90.0°	179.8°
C27	C26	C31	C30	90.0°	0.0°
C26	C27	C28	H21	90.0°	180.0°
C28	C27	C26	C31	90.0°	0.0°
C27	C28	C29	H21	90.0°	180.0°
C27	C28	C29	C30	90.0°	0.1°
C27	C28	C29	H22	90.0°	179.9°
C2	N32	C31	C26	90.0°	0.4°
C2	N32	C31	H24	90.0°	179.9°
C2	N32	C31	C30	90.0°	179.9°
N32	C2	C1	H1	90.0°	90.0°
N32	C2	C1	H2	90.0°	150.0°
N32	C2	C1	H3	90.0°	30.0°
C26	C31	N32	C30	90.0°	179.7°
C26	C31	C30	C29	90.0°	0.0°
C31	C26	C27	H20	90.0°	180.0°
C26	C31	C30	H23	90.0°	180.0°
C26	C31	N32	H24	90.0°	179.7°
C28	C29	C30	C31	90.0°	0.0°
C28	C29	C30	H22	90.0°	179.9°
C29	C28	C27	H20	90.0°	180.0°
C28	C29	C30	H23	90.0°	180.0°
N32	C31	C30	C29	90.0°	179.7°
N32	C31	C30	H23	90.0°	0.3°
C31	C30	C29	H23	90.0°	180.0°
C31	C30	C29	H22	90.0°	179.9°
C30	C31	N32	H24	90.0°	0.0°
C30	C29	C28	H21	90.0°	179.9°
H1	C1	H2	H3	90.0°	120.0°
H4	C4	C5	H6	90.0°	180.0°
H4	C4	C5	H7	90.0°	60.1°
H5	C4	C5	H6	90.0°	60.0°
H5	C4	C5	H7	90.0°	180.0°
H9	C9	C10	H10	90.0°	0.0°
H11	C14	H12	H13	90.0°	120.0°
H14	C16	C17	H15	90.0°	0.1°
H16	C20	H17	H18	90.0°	120.0°
H20	C27	C28	H21	90.0°	0.0°
H21	C28	C29	H22	90.0°	0.1°
H22	C29	C30	H23	90.0°	0.1°

Release date:	2022-12-07
Definition date:	2022-07-21
Last modified:	2022-12-02
Release status:	REL
Processing site:	PDBJ