P95

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C37	N21	doub	1.32Å	1.35Å	Aromatic
C37	C39	sing	1.39Å	1.40Å	Aromatic
O19	C19	doub	1.22Å	1.22Å
N21	C21	sing	1.32Å	1.38Å	Aromatic
C39	C38	doub	1.39Å	1.41Å	Aromatic
C19	N20	sing	1.35Å	1.34Å
C19	C18	sing	1.47Å	1.49Å
C17	C18	sing	1.45Å	1.41Å	Aromatic
C17	C16	doub	1.33Å	1.40Å	Aromatic
C21	N20	sing	1.39Å	1.36Å
C21	N22	doub	1.33Å	1.36Å	Aromatic
C38	N22	sing	1.32Å	1.35Å	Aromatic
C18	C14	doub	1.37Å	1.49Å	Aromatic
C16	S15	sing	1.75Å	1.75Å	Aromatic
C14	S15	sing	1.70Å	1.73Å	Aromatic
C14	N13	sing	1.38Å	1.36Å
N13	C12	sing	1.35Å	1.35Å
C12	O12	doub	1.22Å	1.24Å
C12	C26	sing	1.48Å	1.49Å
S27	C26	sing	1.76Å	1.74Å	Aromatic
S27	C28	sing	1.76Å	1.68Å	Aromatic
C26	N30	doub	1.29Å	1.37Å	Aromatic
C28	C34	doub	1.40Å	1.40Å	Aromatic
C28	C29	sing	1.41Å	1.40Å	Aromatic
C34	C33	sing	1.37Å	1.41Å	Aromatic
N30	C29	sing	1.33Å	1.39Å	Aromatic
C29	C31	doub	1.41Å	1.40Å	Aromatic
C33	N32	doub	1.32Å	1.36Å	Aromatic
C31	N32	sing	1.31Å	1.36Å	Aromatic
N20	H1	sing	0.97Å	1.00Å
C37	H2	sing	1.08Å	1.08Å
C39	H3	sing	1.08Å	1.08Å
C38	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
C16	H6	sing	1.08Å	1.08Å
N13	H7	sing	0.97Å	1.00Å
C31	H8	sing	1.08Å	1.08Å
C33	H9	sing	1.08Å	1.08Å
C34	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N21	C37	C39	118.7°	119.2°
C37	N21	C21	122.0°	120.8°
N21	C37	H2	120.6°	120.4°
C37	C39	C38	118.8°	118.5°
C39	C37	H2	120.6°	120.4°
C37	C39	H3	120.6°	120.7°
O19	C19	N20	120.9°	120.0°
O19	C19	C18	116.2°	120.0°
N21	C21	N20	121.3°	119.2°
N21	C21	N22	119.6°	121.6°
C39	C38	N22	120.6°	119.2°
C38	C39	H3	120.5°	120.7°
C39	C38	H4	119.7°	120.4°
N20	C19	C18	123.0°	120.0°
C19	N20	C21	122.0°	120.0°
C19	N20	H1	119.0°	120.0°
C19	C18	C17	125.9°	123.6°
C19	C18	C14	123.3°	123.6°
C18	C17	C16	115.9°	113.2°
C17	C18	C14	110.9°	112.8°
C18	C17	H5	122.0°	123.4°
C17	C16	S15	109.4°	110.8°
C16	C17	H5	122.1°	123.4°
C17	C16	H6	125.3°	124.6°
N20	C21	N22	119.1°	119.2°
C21	N20	H1	119.0°	120.0°
C21	N22	C38	120.2°	120.8°
N22	C38	H4	119.7°	120.4°
C18	C14	S15	109.1°	110.7°
C18	C14	N13	126.3°	124.7°
C16	S15	C14	94.7°	92.6°
S15	C16	H6	125.3°	124.7°
S15	C14	N13	124.6°	124.7°
C14	N13	C12	124.1°	120.0°
C14	N13	H7	117.9°	120.1°
N13	C12	O12	124.6°	120.0°
N13	C12	C26	117.7°	120.0°
C12	N13	H7	117.9°	119.9°
O12	C12	C26	117.7°	120.0°
C12	C26	S27	115.7°	124.8°
C12	C26	N30	133.7°	124.9°
C26	S27	C28	91.1°	90.3°
S27	C26	N30	110.6°	110.3°
S27	C28	C34	124.5°	132.4°
S27	C28	C29	113.4°	108.3°
C26	N30	C29	114.4°	118.2°
C34	C28	C29	122.1°	119.2°
C28	C34	C33	117.4°	119.2°
C28	C34	H10	121.3°	120.4°
C28	C29	N30	110.5°	112.9°
C28	C29	C31	117.7°	117.2°
C34	C33	N32	120.2°	121.0°
C34	C33	H9	119.9°	119.5°
C33	C34	H10	121.3°	120.4°
N30	C29	C31	131.8°	129.9°
C29	C31	N32	120.2°	120.7°
C29	C31	H8	119.9°	119.6°
C33	N32	C31	122.5°	122.7°
N32	C33	H9	119.9°	119.5°
N32	C31	H8	119.9°	119.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N21	C37	C39	H2	180.0°	179.9°
N21	C37	C39	C38	0.2°	0.0°
C37	N21	C21	N20	179.7°	180.0°
C37	N21	C21	N22	0.3°	0.3°
N21	C37	C39	H3	179.9°	180.0°
C39	C37	N21	C21	0.2°	0.1°
C37	C39	C38	H3	180.0°	179.9°
C37	C39	C38	N22	0.2°	0.3°
C37	C39	C38	H4	179.8°	180.0°
O19	C19	N20	C18	179.8°	179.8°
O19	C19	C18	C17	11.8°	179.7°
O19	C19	N20	C21	19.9°	0.1°
O19	C19	C18	C14	167.9°	0.1°
O19	C19	N20	H1	160.2°	179.9°
N21	C21	N20	C19	2.5°	0.3°
N21	C21	N20	N22	179.3°	179.7°
N21	C21	N22	C38	0.4°	0.6°
N21	C21	N20	H1	177.6°	179.7°
C21	N21	C37	H2	179.8°	180.0°
C39	C38	N22	C21	0.3°	0.5°
C39	C38	N22	H4	180.0°	179.7°
C38	C39	C37	H2	179.8°	180.0°
N20	C19	C18	C17	168.0°	0.0°
C19	N20	C21	H1	180.0°	180.0°
C19	N20	C21	N22	176.9°	180.0°
N20	C19	C18	C14	12.2°	179.7°
C19	C18	C17	C14	179.8°	179.7°
C19	C18	C17	C16	179.5°	179.9°
C18	C19	N20	C21	160.3°	179.7°
C19	C18	C14	S15	179.6°	179.9°
C19	C18	C14	N13	0.7°	0.0°
C18	C19	N20	H1	19.7°	0.3°
C19	C18	C17	H5	0.5°	0.0°
C18	C17	C16	H5	180.0°	180.0°
C18	C17	C16	S15	0.2°	0.0°
C17	C18	C14	S15	0.2°	0.4°
C17	C18	C14	N13	179.5°	179.7°
C18	C17	C16	H6	179.8°	180.0°
C16	C17	C18	C14	0.3°	0.2°
C17	C16	S15	H6	180.0°	179.9°
C17	C16	S15	C14	0.0°	0.2°
N20	C21	N22	C38	179.7°	179.7°
N22	C21	N20	H1	3.1°	0.0°
C21	N22	C38	H4	179.7°	179.7°
N22	C38	C39	H3	179.8°	179.8°
C18	C14	S15	C16	0.1°	0.4°
C18	C14	S15	N13	179.8°	179.9°
C18	C14	N13	C12	168.1°	180.0°
C14	C18	C17	H5	179.7°	179.7°
C18	C14	N13	H7	11.9°	0.0°
C16	S15	C14	N13	179.6°	179.8°
S15	C16	C17	H5	179.8°	180.0°
S15	C14	N13	C12	11.7°	0.1°
C14	S15	C16	H6	180.0°	179.8°
S15	C14	N13	H7	168.4°	179.9°
C14	N13	C12	H7	180.0°	180.0°
C14	N13	C12	O12	4.3°	0.0°
C14	N13	C12	C26	175.9°	180.0°
N13	C12	O12	C26	179.8°	180.0°
N13	C12	C26	S27	9.3°	179.7°
N13	C12	C26	N30	171.4°	0.0°
O12	C12	C26	S27	170.4°	0.3°
O12	C12	C26	N30	8.8°	179.9°
O12	C12	N13	H7	175.6°	180.0°
C12	C26	S27	N30	179.4°	179.7°
C12	C26	S27	C28	179.8°	179.9°
C12	C26	N30	C29	179.8°	180.0°
C26	C12	N13	H7	4.1°	0.0°
C26	S27	C28	C34	179.7°	180.0°
C26	S27	C28	C29	0.4°	0.4°
S27	C26	N30	C29	0.9°	0.3°
C28	S27	C26	N30	0.8°	0.4°
S27	C28	C34	C29	179.9°	179.7°
S27	C28	C34	C33	180.0°	179.7°
S27	C28	C29	N30	0.0°	0.3°
S27	C28	C29	C31	179.6°	179.8°
S27	C28	C34	H10	0.0°	0.3°
C26	N30	C29	C28	0.6°	0.0°
C26	N30	C29	C31	179.9°	180.0°
C28	C34	C33	H10	180.0°	180.0°
C34	C28	C29	N30	179.9°	180.0°
C34	C28	C29	C31	0.4°	0.0°
C28	C34	C33	N32	0.4°	0.1°
C28	C34	C33	H9	179.6°	180.0°
C29	C28	C34	C33	0.1°	0.0°
C28	C29	N30	C31	179.4°	179.9°
C28	C29	C31	N32	0.4°	0.0°
C28	C29	C31	H8	179.6°	180.0°
C29	C28	C34	H10	179.9°	180.0°
C34	C33	N32	H9	180.0°	180.0°
C34	C33	N32	C31	0.4°	0.1°
N30	C29	C31	N32	179.8°	180.0°
N30	C29	C31	H8	0.2°	0.1°
C29	C31	N32	C33	0.1°	0.1°
C29	C31	N32	H8	180.0°	180.0°
C33	N32	C31	H8	180.0°	180.0°
N32	C33	C34	H10	179.5°	180.0°
C31	N32	C33	H9	179.6°	180.0°
H2	C37	C39	H3	0.2°	0.1°
H3	C39	C38	H4	0.2°	0.1°
H5	C17	C16	H6	0.2°	0.0°
H9	C33	C34	H10	0.5°	0.0°

Release date:	2018-05-16
Definition date:	2017-07-10
Last modified:	2018-05-11
Release status:	REL
Processing site:	EBI
Derived from:	5OEQ