JTT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C16	doub	1.36Å	1.39Å	Aromatic
C17	C18	sing	1.39Å	1.39Å	Aromatic
C16	C14	sing	1.41Å	1.39Å	Aromatic
C18	C19	doub	1.36Å	1.39Å	Aromatic
C14	C15	doub	1.40Å	1.39Å	Aromatic
C14	C13	sing	1.42Å	1.48Å	Aromatic
C15	C10	sing	1.38Å	1.39Å	Aromatic
C19	C13	sing	1.40Å	1.39Å	Aromatic
C13	C12	doub	1.41Å	1.39Å	Aromatic
C10	N9	sing	1.40Å	1.41Å
C10	C11	doub	1.40Å	1.40Å	Aromatic
N9	C1	sing	1.35Å	1.34Å
C25	C22	sing	1.51Å	1.51Å
S21	C22	sing	1.71Å	1.73Å	Aromatic
S21	C20	sing	1.76Å	1.73Å	Aromatic
C22	N23	doub	1.29Å	1.37Å	Aromatic
N23	C24	sing	1.31Å	1.37Å	Aromatic
C12	C11	sing	1.36Å	1.39Å	Aromatic
C20	C1	sing	1.47Å	1.49Å
C20	C24	doub	1.36Å	1.49Å	Aromatic
C1	O8	doub	1.22Å	1.22Å
C24	C26	sing	1.51Å	1.50Å
C26	H1	sing	1.09Å	1.10Å
C26	H2	sing	1.09Å	1.10Å
C26	H3	sing	1.09Å	1.10Å
C25	H4	sing	1.09Å	1.10Å
C25	H5	sing	1.09Å	1.10Å
C25	H6	sing	1.09Å	1.10Å
N9	H7	sing	0.97Å	1.00Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C17	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C17	C18	121.7°	121.0°
C17	C16	C14	119.2°	119.6°
C16	C17	H13	119.2°	119.5°
C17	C16	H14	120.4°	120.2°
C17	C18	C19	121.0°	121.0°
C17	C18	H12	119.5°	119.5°
C18	C17	H13	119.1°	119.5°
C16	C14	C15	121.4°	121.2°
C16	C14	C13	119.2°	119.3°
C14	C16	H14	120.4°	120.2°
C18	C19	C13	119.3°	119.7°
C18	C19	H11	120.3°	120.1°
C19	C18	H12	119.5°	119.5°
C15	C14	C13	119.4°	119.5°
C14	C15	C10	119.9°	119.5°
C14	C15	H10	120.1°	120.3°
C14	C13	C19	119.6°	119.3°
C14	C13	C12	119.1°	119.5°
C15	C10	N9	118.2°	119.7°
C15	C10	C11	120.3°	120.7°
C10	C15	H10	120.1°	120.2°
C19	C13	C12	121.4°	121.1°
C13	C19	H11	120.3°	120.2°
C13	C12	C11	119.3°	119.9°
C13	C12	H9	120.4°	120.0°
N9	C10	C11	121.5°	119.7°
C10	N9	C1	126.9°	120.0°
C10	N9	H7	116.6°	120.0°
C10	C11	C12	122.1°	120.9°
C10	C11	H8	119.0°	119.6°
N9	C1	C20	117.3°	120.0°
N9	C1	O8	124.3°	120.0°
C1	N9	H7	116.5°	120.0°
C25	C22	S21	114.7°	124.8°
C25	C22	N23	133.2°	124.8°
C22	C25	H4	109.5°	109.4°
C22	C25	H5	109.4°	109.5°
C22	C25	H6	109.5°	109.5°
C22	S21	C20	92.1°	90.3°
S21	C22	N23	112.1°	110.4°
S21	C20	C1	120.3°	126.2°
S21	C20	C24	109.9°	107.7°
C22	N23	C24	115.5°	117.4°
N23	C24	C20	110.5°	114.2°
N23	C24	C26	124.8°	122.9°
C12	C11	H8	119.0°	119.5°
C11	C12	H9	120.3°	120.1°
C1	C20	C24	129.8°	126.1°
C20	C1	O8	118.4°	120.0°
C20	C24	C26	124.7°	122.9°
C24	C26	H1	109.5°	109.5°
C24	C26	H2	109.5°	109.5°
C24	C26	H3	109.5°	109.5°
H1	C26	H2	109.5°	109.5°
H1	C26	H3	109.4°	109.4°
H2	C26	H3	109.4°	109.4°
H4	C25	H5	109.5°	109.5°
H4	C25	H6	109.5°	109.5°
H5	C25	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C17	C18	H13	180.0°	179.4°
C17	C16	C14	H14	180.0°	179.4°
C16	C17	C18	C19	0.3°	0.3°
C17	C16	C14	C15	179.7°	179.9°
C17	C16	C14	C13	0.2°	0.6°
C16	C17	C18	H12	179.7°	179.8°
C18	C17	C16	C14	0.3°	0.6°
C17	C18	C19	H12	180.0°	179.9°
C17	C18	C19	C13	0.1°	0.0°
C17	C18	C19	H11	179.9°	179.9°
C18	C17	C16	H14	179.7°	180.0°
C16	C14	C15	C13	179.5°	179.5°
C16	C14	C15	C10	179.6°	180.0°
C16	C14	C13	C19	0.1°	0.3°
C16	C14	C13	C12	179.8°	179.7°
C16	C14	C15	H10	0.3°	0.5°
C14	C16	C17	H13	179.7°	180.0°
C18	C19	C13	C14	0.0°	0.0°
C18	C19	C13	H11	180.0°	180.0°
C18	C19	C13	C12	179.8°	180.0°
C19	C18	C17	H13	179.7°	179.8°
C14	C15	C10	H10	180.0°	179.6°
C15	C14	C13	C19	179.6°	179.8°
C15	C14	C13	C12	0.2°	0.2°
C14	C15	C10	N9	178.7°	179.8°
C14	C15	C10	C11	1.7°	0.5°
C15	C14	C16	H14	0.3°	0.5°
C13	C14	C15	C10	0.8°	0.5°
C14	C13	C19	C12	179.8°	180.0°
C14	C13	C12	C11	0.5°	0.0°
C14	C13	C12	H9	179.5°	180.0°
C13	C14	C15	H10	179.2°	180.0°
C14	C13	C19	H11	180.0°	180.0°
C13	C14	C16	H14	179.8°	180.0°
C15	C10	N9	C11	176.9°	179.7°
C15	C10	N9	C1	152.9°	146.0°
C15	C10	C11	C12	2.0°	0.2°
C15	C10	N9	H7	27.1°	34.0°
C15	C10	C11	H8	178.0°	179.8°
C19	C13	C12	C11	179.3°	180.0°
C19	C13	C12	H9	0.7°	0.1°
C13	C19	C18	H12	179.9°	179.9°
C13	C12	C11	C10	1.4°	0.0°
C13	C12	C11	H9	180.0°	179.9°
C13	C12	C11	H8	178.6°	179.9°
C12	C13	C19	H11	0.2°	0.1°
C10	N9	C1	H7	180.0°	179.9°
N9	C10	C11	C12	178.9°	180.0°
C10	N9	C1	C20	178.6°	174.4°
C10	N9	C1	O8	0.2°	5.3°
N9	C10	C11	H8	1.1°	0.1°
N9	C10	C15	H10	1.3°	0.2°
C11	C10	N9	C1	30.2°	33.7°
C10	C11	C12	H8	180.0°	180.0°
C11	C10	N9	H7	149.8°	146.2°
C10	C11	C12	H9	178.6°	179.9°
C11	C10	C15	H10	178.3°	179.9°
N9	C1	C20	S21	55.8°	0.6°
N9	C1	C20	O8	178.9°	179.7°
N9	C1	C20	C24	123.2°	179.7°
C25	C22	S21	N23	179.9°	179.8°
C25	C22	S21	C20	179.8°	180.0°
C25	C22	N23	C24	179.9°	179.9°
C22	C25	H4	H5	120.0°	120.0°
C22	C25	H4	H6	120.0°	120.0°
C22	C25	H5	H6	120.0°	120.0°
S21	C22	N23	C24	0.2°	0.1°
C22	S21	C20	C1	179.6°	180.0°
C22	S21	C20	C24	0.4°	0.3°
S21	C22	C25	H4	0.0°	0.0°
S21	C22	C25	H5	120.0°	120.0°
S21	C22	C25	H6	120.0°	120.0°
C20	S21	C22	N23	0.2°	0.2°
S21	C20	C24	N23	0.6°	0.3°
S21	C20	C1	C24	179.0°	179.7°
S21	C20	C1	O8	123.1°	179.7°
S21	C20	C24	C26	180.0°	179.7°
C22	N23	C24	C20	0.5°	0.1°
C22	N23	C24	C26	179.9°	179.9°
N23	C22	C25	H4	179.9°	179.8°
N23	C22	C25	H5	60.1°	59.8°
N23	C22	C25	H6	59.9°	60.2°
N23	C24	C20	C1	179.7°	180.0°
N23	C24	C20	C26	179.4°	180.0°
N23	C24	C26	H1	0.0°	90.0°
N23	C24	C26	H2	120.0°	30.1°
N23	C24	C26	H3	120.0°	150.1°
C1	C20	C24	C26	0.9°	0.0°
C20	C1	N9	H7	1.4°	5.5°
C24	C20	C1	O8	57.9°	0.0°
C20	C24	C26	H1	179.3°	90.0°
C20	C24	C26	H2	60.7°	150.0°
C20	C24	C26	H3	59.3°	30.0°
O8	C1	N9	H7	179.8°	174.8°
C24	C26	H1	H2	120.0°	120.1°
C24	C26	H1	H3	120.0°	120.0°
C24	C26	H2	H3	120.0°	120.0°
H1	C26	H2	H3	120.0°	119.9°
H4	C25	H5	H6	120.0°	120.0°
H8	C11	C12	H9	1.4°	0.0°
H11	C19	C18	H12	0.1°	0.1°
H12	C18	C17	H13	0.3°	0.4°
H13	C17	C16	H14	0.3°	0.5°

Release date:	2014-03-26
Definition date:	2013-04-02
Last modified:	2014-03-21
Release status:	REL
Processing site:	PDBJ
Derived from:	4JTT